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-1380
|
0
|
650347405995807.0
|
1859097149433636.8
|
3470171271173437.0
|
6069672210874205.0
|
data_[Zn12Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7941]
_cell_length_b [3.7941]
_cell_length_c [15.5936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Zn3Ru]
_chemical_formula_sum '[Zn12 Ru4]'
_cell_volume [224.4694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.3710 1
Zn Zn1 4 0.0000 0.5000 0.0000 1
Zn Zn2 4 0.0000 0.5000 0.2500 1
Ru Ru3 4 0.0000 0.0000 0.1171 1
]
|
0.0
|
Ricci_MP
|
Zn3Ru
|
14.8131
|
15.2693
|
15.5404
|
15.7832
|
mp-1380
|
1
|
610164120858126.0
|
1759224079952009.8
|
3314114894623971.5
|
5856518048822667.0
|
data_[Zn12Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7941]
_cell_length_b [3.7941]
_cell_length_c [15.5936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Zn3Ru]
_chemical_formula_sum '[Zn12 Ru4]'
_cell_volume [224.4694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.3710 1
Zn Zn1 4 0.0000 0.5000 0.0000 1
Zn Zn2 4 0.0000 0.5000 0.2500 1
Ru Ru3 4 0.0000 0.0000 0.1171 1
]
|
0.0
|
Ricci_MP
|
Zn3Ru
|
14.7854
|
15.2453
|
15.5204
|
15.7676
|
mp-1382
|
0
|
41351859254441.59
|
94354317754895.72
|
161562432536319.78
|
186917670745672.3
|
data_[Ce12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.5371]
_cell_length_b [8.5371]
_cell_length_c [8.5371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Ce3S4]
_chemical_formula_sum '[Ce12 S16]'
_cell_volume [622.1990]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 12 0.0000 0.2500 0.8750 1
S S1 16 0.0755 0.5755 0.9245 1
]
|
0.0
|
Ricci_MP
|
Ce3S4
|
13.6165
|
13.9748
|
14.2083
|
14.2717
|
mp-1382
|
1
|
40513793018964.74
|
91763529139416.16
|
157456857856695.47
|
184945886038408.4
|
data_[Ce12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.5371]
_cell_length_b [8.5371]
_cell_length_c [8.5371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Ce3S4]
_chemical_formula_sum '[Ce12 S16]'
_cell_volume [622.1990]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 12 0.0000 0.2500 0.8750 1
S S1 16 0.0755 0.5755 0.9245 1
]
|
0.0
|
Ricci_MP
|
Ce3S4
|
13.6076
|
13.9627
|
14.1972
|
14.267
|
mp-1383
|
0
|
35162805198373.55
|
411419291431082.2
|
977112665037994.0
|
1502605344815497.2
|
data_[U8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9139]
_cell_length_b [6.9139]
_cell_length_c [6.9139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [UCo2]
_chemical_formula_sum '[U8 Co16]'
_cell_volume [330.5041]
_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
[
U U0 8 0.0000 0.0000 0.0000 1
Co Co1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
UCo2
|
13.5461
|
14.6143
|
14.9899
|
15.1768
|
mp-1383
|
1
|
36566930424093.49
|
408071393637926.0
|
964123299664713.2
|
1484277574572941.0
|
data_[U8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9139]
_cell_length_b [6.9139]
_cell_length_c [6.9139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [UCo2]
_chemical_formula_sum '[U8 Co16]'
_cell_volume [330.5041]
_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
[
U U0 8 0.0000 0.0000 0.0000 1
Co Co1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
UCo2
|
13.5631
|
14.6107
|
14.9841
|
15.1715
|
mp-1384
|
0
|
58737613565040.62
|
62252276454034.19
|
118929327177988.06
|
304557822651431.6
|
data_[La1Ir5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.3907]
_cell_length_b [5.3907]
_cell_length_c [4.3310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [LaIr5]
_chemical_formula_sum '[La1 Ir5]'
_cell_volume [108.9969]
_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
[
La La0 1 0.0000 0.0000 0.0000 1
Ir Ir1 3 0.0000 0.5000 0.5000 1
Ir Ir2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
LaIr5
|
13.7689
|
13.7942
|
14.0753
|
14.4837
|
mp-1384
|
1
|
64204108551873.98
|
61019401514774.53
|
112765239375738.98
|
294257461426029.94
|
data_[La1Ir5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.3907]
_cell_length_b [5.3907]
_cell_length_c [4.3310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [LaIr5]
_chemical_formula_sum '[La1 Ir5]'
_cell_volume [108.9969]
_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
[
La La0 1 0.0000 0.0000 0.0000 1
Ir Ir1 3 0.0000 0.5000 0.5000 1
Ir Ir2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
LaIr5
|
13.8076
|
13.7855
|
14.0522
|
14.4687
|
mp-1385
|
0
|
638198218342055.1
|
1551137060355600.0
|
2675852678358303.5
|
4291963174241625.5
|
data_[Ce4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.6132]
_cell_length_b [6.8908]
_cell_length_c [7.9075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CeZn2]
_chemical_formula_sum '[Ce4 Zn8]'
_cell_volume [251.3675]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.2500 0.4838 1
Zn Zn1 8 0.0000 0.0354 0.8341 1
]
|
0.0
|
Ricci_MP
|
CeZn2
|
14.805
|
15.1907
|
15.4275
|
15.6327
|
mp-1385
|
1
|
627405973795648.1
|
1537095879789239.0
|
2669791805916759.5
|
4295864851260280.0
|
data_[Ce4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.6132]
_cell_length_b [6.8908]
_cell_length_c [7.9075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CeZn2]
_chemical_formula_sum '[Ce4 Zn8]'
_cell_volume [251.3675]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.2500 0.4838 1
Zn Zn1 8 0.0000 0.0354 0.8341 1
]
|
0.0
|
Ricci_MP
|
CeZn2
|
14.7975
|
15.1867
|
15.4265
|
15.6331
|
mp-1387
|
0
|
292399713524481.2
|
682898616508464.0
|
1131970291738121.8
|
1643642832516002.2
|
data_[Al2V6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.8094]
_cell_length_b [4.8094]
_cell_length_c [4.8094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [AlV3]
_chemical_formula_sum '[Al2 V6]'
_cell_volume [111.2457]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.0000 1
V V1 6 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
AlV3
|
14.466
|
14.8344
|
15.0538
|
15.2158
|
mp-1387
|
1
|
297504135611349.3
|
691771937134633.2
|
1146958503038615.2
|
1665913005106941.8
|
data_[Al2V6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.8094]
_cell_length_b [4.8094]
_cell_length_c [4.8094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [AlV3]
_chemical_formula_sum '[Al2 V6]'
_cell_volume [111.2457]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.0000 1
V V1 6 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
AlV3
|
14.4735
|
14.84
|
15.0595
|
15.2217
|
mp-1388
|
0
|
415237311208714.2
|
788758310693624.6
|
828607835565864.0
|
456923084119494.9
|
data_[Dy8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5584]
_cell_length_b [7.5584]
_cell_length_c [7.5584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [DyRh2]
_chemical_formula_sum '[Dy8 Rh16]'
_cell_volume [431.8021]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.0000 0.0000 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
DyRh2
|
14.6183
|
14.8969
|
14.9183
|
14.6598
|
mp-1388
|
1
|
438081557088028.25
|
792509823132811.6
|
799713425717257.0
|
420964172260093.94
|
data_[Dy8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5584]
_cell_length_b [7.5584]
_cell_length_c [7.5584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [DyRh2]
_chemical_formula_sum '[Dy8 Rh16]'
_cell_volume [431.8021]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.0000 0.0000 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
DyRh2
|
14.6416
|
14.899
|
14.9029
|
14.6242
|
mp-1392
|
0
|
976151261575570.0
|
1844351031514526.0
|
2505044774403116.0
|
3106584197104334.0
|
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 [P2_1/c]
_cell_length_a [8.8969]
_cell_length_b [7.3267]
_cell_length_c [7.6118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnP2]
_chemical_formula_sum '[Zn8 P16]'
_cell_volume [484.6758]
_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 4 0.0807 0.2469 0.8940 1
Zn Zn1 4 0.3925 0.5961 0.7245 1
P P2 4 0.0780 0.7440 0.3954 1
P P3 4 0.2351 0.5195 0.9409 1
P P4 4 0.2420 0.5161 0.4276 1
P P5 4 0.3746 0.5731 0.2164 1
]
|
0.7456055234559301
|
Ricci_MP
|
ZnP2
|
14.9895
|
15.2658
|
15.3988
|
15.4923
|
mp-1392
|
1
|
983515238719246.0
|
1999894044793528.0
|
2822738917882530.5
|
3553670463976131.5
|
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 [P2_1/c]
_cell_length_a [8.8969]
_cell_length_b [7.3267]
_cell_length_c [7.6118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnP2]
_chemical_formula_sum '[Zn8 P16]'
_cell_volume [484.6758]
_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 4 0.0807 0.2469 0.8940 1
Zn Zn1 4 0.3925 0.5961 0.7245 1
P P2 4 0.0780 0.7440 0.3954 1
P P3 4 0.2351 0.5195 0.9409 1
P P4 4 0.2420 0.5161 0.4276 1
P P5 4 0.3746 0.5731 0.2164 1
]
|
0.7456055234559301
|
Ricci_MP
|
ZnP2
|
14.9928
|
15.301
|
15.4507
|
15.5507
|
mp-1393
|
0
|
139228114968017.36
|
155680948314349.84
|
194267584501673.9
|
247990688351095.7
|
data_[Sn16Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [6.6824]
_cell_length_b [11.8716]
_cell_length_c [6.6582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [Sn4Au]
_chemical_formula_sum '[Sn16 Au4]'
_cell_volume [528.1995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 16 0.1601 0.6265 0.8333 1
Au Au1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sn4Au
|
14.1437
|
14.1922
|
14.2884
|
14.3944
|
mp-1393
|
1
|
134121555732362.23
|
130260832110005.48
|
161946109928358.34
|
210117346824112.38
|
data_[Sn16Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [6.6824]
_cell_length_b [11.8716]
_cell_length_c [6.6582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [Sn4Au]
_chemical_formula_sum '[Sn16 Au4]'
_cell_volume [528.1995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 16 0.1601 0.6265 0.8333 1
Au Au1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sn4Au
|
14.1275
|
14.1148
|
14.2094
|
14.3225
|
mp-1394
|
0
|
1209366653543195.8
|
1344474564278971.0
|
1349091247887674.8
|
1275955245831133.0
|
data_[Rb8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8772]
_cell_length_b [6.8772]
_cell_length_c [6.8772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2O]
_chemical_formula_sum '[Rb8 O4]'
_cell_volume [325.2618]
_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
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
O O1 4 0.0000 0.0000 0.0000 1
]
|
1.3242964183146202
|
Ricci_MP
|
Rb2O
|
15.0826
|
15.1286
|
15.13
|
15.1058
|
mp-1394
|
1
|
172436228804802.4
|
457484443693129.7
|
817240012796269.4
|
1400950966423824.8
|
data_[Rb8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8772]
_cell_length_b [6.8772]
_cell_length_c [6.8772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2O]
_chemical_formula_sum '[Rb8 O4]'
_cell_volume [325.2618]
_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
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
O O1 4 0.0000 0.0000 0.0000 1
]
|
1.3242964183146202
|
Ricci_MP
|
Rb2O
|
14.2366
|
14.6604
|
14.9123
|
15.1464
|
mp-1397
|
0
|
532889196262820.0
|
525974336785348.3
|
485615160418208.8
|
443125620180459.5
|
data_[Rb8Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2275]
_cell_length_b [5.6232]
_cell_length_c [11.0975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2Te]
_chemical_formula_sum '[Rb8 Te4]'
_cell_volume [575.8315]
_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
[
Rb Rb0 4 0.0257 0.2500 0.1709 1
Rb Rb1 4 0.1463 0.2500 0.5720 1
Te Te2 4 0.2494 0.2500 0.8853 1
]
|
1.70209927182686
|
Ricci_MP
|
Rb2Te
|
14.7266
|
14.721
|
14.6863
|
14.6465
|
mp-1397
|
1
|
139226853193755.77
|
374971542214864.7
|
693362885700072.1
|
1252041877047600.2
|
data_[Rb8Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2275]
_cell_length_b [5.6232]
_cell_length_c [11.0975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2Te]
_chemical_formula_sum '[Rb8 Te4]'
_cell_volume [575.8315]
_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
[
Rb Rb0 4 0.0257 0.2500 0.1709 1
Rb Rb1 4 0.1463 0.2500 0.5720 1
Te Te2 4 0.2494 0.2500 0.8853 1
]
|
1.70209927182686
|
Ricci_MP
|
Rb2Te
|
14.1437
|
14.574
|
14.841
|
15.0976
|
mp-1399
|
0
|
68077650096356.63
|
130776742939912.92
|
236165037670604.1
|
412816595763320.5
|
data_[Al4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4121]
_cell_length_b [3.4114]
_cell_length_c [6.4564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AlAu]
_chemical_formula_sum '[Al4 Au4]'
_cell_volume [141.0974]
_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 2 0.0784 0.2500 0.6807 1
Al Al1 2 0.4504 0.2500 0.1797 1
Au Au2 2 0.1886 0.7500 0.0032 1
Au Au3 2 0.3076 0.7500 0.4778 1
]
|
0.0
|
Ricci_MP
|
AlAu
|
13.833
|
14.1165
|
14.3732
|
14.6158
|
mp-1399
|
1
|
120520051054527.7
|
154261382173722.94
|
255432104733474.53
|
433430027753177.7
|
data_[Al4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4121]
_cell_length_b [3.4114]
_cell_length_c [6.4564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AlAu]
_chemical_formula_sum '[Al4 Au4]'
_cell_volume [141.0974]
_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 2 0.0784 0.2500 0.6807 1
Al Al1 2 0.4504 0.2500 0.1797 1
Au Au2 2 0.1886 0.7500 0.0032 1
Au Au3 2 0.3076 0.7500 0.4778 1
]
|
0.0
|
Ricci_MP
|
AlAu
|
14.0811
|
14.1883
|
14.4073
|
14.6369
|
mp-1400
|
0
|
54222676764899.65
|
212173766423466.38
|
398733509709473.75
|
640450104977222.2
|
data_[Hf8W16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6269]
_cell_length_b [7.6269]
_cell_length_c [7.6269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HfW2]
_chemical_formula_sum '[Hf8 W16]'
_cell_volume [443.6579]
_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
[
Hf Hf0 8 0.0000 0.0000 0.5000 1
W W1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
HfW2
|
13.7342
|
14.3267
|
14.6007
|
14.8065
|
mp-1400
|
1
|
57109582964818.98
|
209676779047635.03
|
390188346018685.94
|
629904487115205.9
|
data_[Hf8W16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6269]
_cell_length_b [7.6269]
_cell_length_c [7.6269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HfW2]
_chemical_formula_sum '[Hf8 W16]'
_cell_volume [443.6579]
_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
[
Hf Hf0 8 0.0000 0.0000 0.5000 1
W W1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
HfW2
|
13.7567
|
14.3216
|
14.5913
|
14.7993
|
mp-1401
|
0
|
426635370465489.8
|
605166746394567.0
|
694584850561311.5
|
875207503939618.4
|
data_[Zr8Zn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4167]
_cell_length_b [7.4167]
_cell_length_c [7.4167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrZn2]
_chemical_formula_sum '[Zr8 Zn16]'
_cell_volume [407.9796]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0000 0.0000 0.5000 1
Zn Zn1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ZrZn2
|
14.6301
|
14.7819
|
14.8417
|
14.9421
|
mp-1401
|
1
|
421067491544630.7
|
604026817417752.4
|
694840748581195.4
|
874282576090214.5
|
data_[Zr8Zn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4167]
_cell_length_b [7.4167]
_cell_length_c [7.4167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrZn2]
_chemical_formula_sum '[Zr8 Zn16]'
_cell_volume [407.9796]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0000 0.0000 0.5000 1
Zn Zn1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ZrZn2
|
14.6244
|
14.7811
|
14.8419
|
14.9417
|
mp-1402
|
0
|
518244518856.8687
|
1421683781308.0427
|
25367533463717.785
|
144318965385964.3
|
data_[Sm8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.2443]
_cell_length_b [7.2443]
_cell_length_c [7.2443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SmNi2]
_chemical_formula_sum '[Sm8 Ni16]'
_cell_volume [380.1721]
_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
[
Sm Sm0 8 0.0000 0.0000 0.0000 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
SmNi2
|
11.7145
|
12.1528
|
13.4043
|
14.1593
|
mp-1402
|
1
|
423951526233.1379
|
8485414321216.988
|
45892406861770.39
|
177698309117734.7
|
data_[Sm8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.2443]
_cell_length_b [7.2443]
_cell_length_c [7.2443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SmNi2]
_chemical_formula_sum '[Sm8 Ni16]'
_cell_volume [380.1721]
_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
[
Sm Sm0 8 0.0000 0.0000 0.0000 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
SmNi2
|
11.6273
|
12.9287
|
13.6617
|
14.2497
|
mp-1403
|
0
|
1640613915850921.0
|
2000703399821196.0
|
2057328436120362.5
|
2026370037969096.8
|
data_[Sm8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4380]
_cell_length_b [3.9962]
_cell_length_c [15.4993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm2S3]
_chemical_formula_sum '[Sm8 S12]'
_cell_volume [460.6974]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1432 0.2500 0.2046 1
Sm Sm1 4 0.2348 0.7500 0.4566 1
S S2 4 0.0096 0.2500 0.3913 1
S S3 4 0.1249 0.7500 0.0676 1
S S4 4 0.1474 0.2500 0.7814 1
]
|
0.7440952916517001
|
Ricci_MP
|
Sm2S3
|
15.215
|
15.3012
|
15.3133
|
15.3067
|
mp-1403
|
1
|
186020835000143.75
|
468645916439871.6
|
817913423285494.4
|
1388716212229473.0
|
data_[Sm8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4380]
_cell_length_b [3.9962]
_cell_length_c [15.4993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm2S3]
_chemical_formula_sum '[Sm8 S12]'
_cell_volume [460.6974]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1432 0.2500 0.2046 1
Sm Sm1 4 0.2348 0.7500 0.4566 1
S S2 4 0.0096 0.2500 0.3913 1
S S3 4 0.1249 0.7500 0.0676 1
S S4 4 0.1474 0.2500 0.7814 1
]
|
0.7440952916517001
|
Ricci_MP
|
Sm2S3
|
14.2696
|
14.6708
|
14.9127
|
15.1426
|
mp-1404
|
0
|
10904065015102.37
|
62835351508696.68
|
160319603677490.75
|
351029338803339.94
|
data_[Cd2Au2]
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 [Pmma]
_cell_length_a [4.9196]
_cell_length_b [3.0871]
_cell_length_c [5.1532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CdAu]
_chemical_formula_sum '[Cd2 Au2]'
_cell_volume [78.2627]
_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
[
Cd Cd0 2 0.2500 0.0000 0.3058 1
Au Au1 2 0.2500 0.5000 0.8107 1
]
|
0.0
|
Ricci_MP
|
CdAu
|
13.0376
|
13.7982
|
14.205
|
14.5453
|
mp-1404
|
1
|
3800788730290.09
|
54787146219922.85
|
140276009900799.0
|
313197234339103.0
|
data_[Cd2Au2]
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 [Pmma]
_cell_length_a [4.9196]
_cell_length_b [3.0871]
_cell_length_c [5.1532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CdAu]
_chemical_formula_sum '[Cd2 Au2]'
_cell_volume [78.2627]
_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
[
Cd Cd0 2 0.2500 0.0000 0.3058 1
Au Au1 2 0.2500 0.5000 0.8107 1
]
|
0.0
|
Ricci_MP
|
CdAu
|
12.5799
|
13.7387
|
14.147
|
14.4958
|
mp-1405
|
0
|
30584943901288.816
|
79202195637134.3
|
142547989667924.62
|
236443411996275.1
|
data_[Tb4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3306]
_cell_length_b [10.7992]
_cell_length_c [3.9704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TbGe]
_chemical_formula_sum '[Tb4 Ge4]'
_cell_volume [185.6831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.1378 0.2500 1
Ge Ge1 4 0.0000 0.4146 0.2500 1
]
|
0.0
|
Ricci_MP
|
TbGe
|
13.4855
|
13.8987
|
14.154
|
14.3737
|
mp-1405
|
1
|
33485861660905.395
|
84021663947129.47
|
151007688256384.9
|
249500948992733.2
|
data_[Tb4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3306]
_cell_length_b [10.7992]
_cell_length_c [3.9704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TbGe]
_chemical_formula_sum '[Tb4 Ge4]'
_cell_volume [185.6831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.1378 0.2500 1
Ge Ge1 4 0.0000 0.4146 0.2500 1
]
|
0.0
|
Ricci_MP
|
TbGe
|
13.5249
|
13.9244
|
14.179
|
14.3971
|
mp-1408
|
0
|
2005401001873.903
|
149752953298994.78
|
299114024930833.94
|
578622083407855.0
|
data_[Mg1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4996]
_cell_length_b [3.4996]
_cell_length_c [3.4996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgHg]
_chemical_formula_sum '[Mg1 Hg1]'
_cell_volume [42.8588]
_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
[
Mg Mg0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
MgHg
|
12.3022
|
14.1754
|
14.4758
|
14.7624
|
mp-1408
|
1
|
74650810146181.6
|
178909873877931.8
|
305391797224450.2
|
575343081576538.2
|
data_[Mg1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4996]
_cell_length_b [3.4996]
_cell_length_c [3.4996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgHg]
_chemical_formula_sum '[Mg1 Hg1]'
_cell_volume [42.8588]
_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
[
Mg Mg0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
MgHg
|
13.873
|
14.2526
|
14.4849
|
14.7599
|
mp-1409
|
0
|
147284524374707.84
|
287765996400095.6
|
378882353217796.8
|
451064142713930.8
|
data_[Ti4Ni12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.0958]
_cell_length_b [5.0958]
_cell_length_c [8.3116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TiNi3]
_chemical_formula_sum '[Ti4 Ni12]'
_cell_volume [186.9148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Ti Ti1 2 0.3333 0.6667 0.2500 1
Ni Ni2 6 0.0000 0.5000 0.0000 1
Ni Ni3 6 0.1717 0.3434 0.7500 1
]
|
0.0
|
Ricci_MP
|
TiNi3
|
14.1682
|
14.459
|
14.5785
|
14.6542
|
mp-1409
|
1
|
145335480394855.88
|
287519010199887.2
|
378143208163378.4
|
446992824973674.8
|
data_[Ti4Ni12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.0958]
_cell_length_b [5.0958]
_cell_length_c [8.3116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TiNi3]
_chemical_formula_sum '[Ti4 Ni12]'
_cell_volume [186.9148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Ti Ti1 2 0.3333 0.6667 0.2500 1
Ni Ni2 6 0.0000 0.5000 0.0000 1
Ni Ni3 6 0.1717 0.3434 0.7500 1
]
|
0.0
|
Ricci_MP
|
TiNi3
|
14.1624
|
14.4587
|
14.5777
|
14.6503
|
mp-1410
|
0
|
1163243953734676.5
|
1700429080098831.0
|
1261995444708768.2
|
470729151163222.3
|
data_[Dy4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.9127]
_cell_length_b [4.9127]
_cell_length_c [4.9127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [DyN]
_chemical_formula_sum '[Dy4 N4]'
_cell_volume [118.5653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.0000 0.5000 1
]
|
0.05149754395505
|
Ricci_MP
|
DyN
|
15.0657
|
15.2306
|
15.1011
|
14.6728
|
mp-1410
|
1
|
670214715953308.8
|
1617884374308069.8
|
2320503744915081.0
|
2371778028454774.0
|
data_[Dy4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.9127]
_cell_length_b [4.9127]
_cell_length_c [4.9127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [DyN]
_chemical_formula_sum '[Dy4 N4]'
_cell_volume [118.5653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.0000 0.5000 1
]
|
0.05149754395505
|
Ricci_MP
|
DyN
|
14.8262
|
15.2089
|
15.3656
|
15.3751
|
mp-1412
|
0
|
129533525418607.86
|
318378343110000.06
|
438315229014696.56
|
418339649297720.5
|
data_[Ti6Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.2175]
_cell_length_b [5.2175]
_cell_length_c [5.2175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ti3Sb]
_chemical_formula_sum '[Ti6 Sb2]'
_cell_volume [142.0293]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 6 0.0000 0.5000 0.2500 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti3Sb
|
14.1124
|
14.5029
|
14.6418
|
14.6215
|
mp-1412
|
1
|
137300501389375.14
|
319299679628154.25
|
428877778307904.3
|
400845972129115.7
|
data_[Ti6Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.2175]
_cell_length_b [5.2175]
_cell_length_c [5.2175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ti3Sb]
_chemical_formula_sum '[Ti6 Sb2]'
_cell_volume [142.0293]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 6 0.0000 0.5000 0.2500 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti3Sb
|
14.1377
|
14.5042
|
14.6323
|
14.603
|
mp-1413
|
0
|
1569313832980902.0
|
3141641318251720.0
|
4312788087064113.5
|
4446033825149879.0
|
data_[P4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.1423]
_cell_length_b [5.9270]
_cell_length_c [2.9037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [P2Ru]
_chemical_formula_sum '[P4 Ru2]'
_cell_volume [88.4988]
_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
[
P P0 4 0.1619 0.3728 0.0000 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
]
|
0.50500246736581
|
Ricci_MP
|
P2Ru
|
15.1957
|
15.4972
|
15.6348
|
15.648
|
mp-1413
|
1
|
894494515873337.1
|
1658401379455986.0
|
2330113991467880.0
|
2640407838804066.5
|
data_[P4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.1423]
_cell_length_b [5.9270]
_cell_length_c [2.9037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [P2Ru]
_chemical_formula_sum '[P4 Ru2]'
_cell_volume [88.4988]
_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
[
P P0 4 0.1619 0.3728 0.0000 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
]
|
0.50500246736581
|
Ricci_MP
|
P2Ru
|
14.9516
|
15.2197
|
15.3674
|
15.4217
|
mp-1415
|
0
|
952156909422153.4
|
1710012342427696.2
|
2330279031586350.5
|
3046156219585131.5
|
data_[Ca4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9647]
_cell_length_b [5.9647]
_cell_length_c [5.9647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaSe]
_chemical_formula_sum '[Ca4 Se4]'
_cell_volume [212.2055]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.0000 0.0000 0.5000 1
]
|
2.08689545099112
|
Ricci_MP
|
CaSe
|
14.9787
|
15.233
|
15.3674
|
15.4838
|
mp-1415
|
1
|
1102208010112290.8
|
2172916305528692.0
|
3157627427073154.0
|
4418390606916801.0
|
data_[Ca4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9647]
_cell_length_b [5.9647]
_cell_length_c [5.9647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaSe]
_chemical_formula_sum '[Ca4 Se4]'
_cell_volume [212.2055]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.0000 0.0000 0.5000 1
]
|
2.08689545099112
|
Ricci_MP
|
CaSe
|
15.0423
|
15.337
|
15.4994
|
15.6453
|
mp-1416
|
0
|
300035134985417.0
|
527282318697170.9
|
680493084691717.8
|
781554893419897.9
|
data_[Nb2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1712]
_cell_length_b [4.1712]
_cell_length_c [8.6653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NbF4]
_chemical_formula_sum '[Nb2 F8]'
_cell_volume [150.7663]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.2200 1
F F2 4 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NbF4
|
14.4772
|
14.722
|
14.8328
|
14.893
|
mp-1416
|
1
|
325505247274391.7
|
571162040237699.0
|
735597807768889.6
|
845113109642067.9
|
data_[Nb2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1712]
_cell_length_b [4.1712]
_cell_length_c [8.6653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NbF4]
_chemical_formula_sum '[Nb2 F8]'
_cell_volume [150.7663]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.2200 1
F F2 4 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NbF4
|
14.5126
|
14.7568
|
14.8666
|
14.9269
|
mp-1418
|
0
|
110689040213291.2
|
192960780396406.4
|
301741088760833.9
|
574858094030270.2
|
data_[Fe1Ni3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5374]
_cell_length_b [3.5374]
_cell_length_c [3.5374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [FeNi3]
_chemical_formula_sum '[Fe1 Ni3]'
_cell_volume [44.2640]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
FeNi3
|
14.0441
|
14.2855
|
14.4796
|
14.7596
|
mp-1418
|
1
|
107815840638117.08
|
187795488537778.6
|
295142791299469.4
|
567618829029081.5
|
data_[Fe1Ni3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5374]
_cell_length_b [3.5374]
_cell_length_c [3.5374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [FeNi3]
_chemical_formula_sum '[Fe1 Ni3]'
_cell_volume [44.2640]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
FeNi3
|
14.0327
|
14.2737
|
14.47
|
14.7541
|
mp-1419
|
0
|
289745586053260.94
|
281992799345213.1
|
264128995240427.88
|
240083289953132.9
|
data_[S20N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5957]
_cell_length_b [12.0029]
_cell_length_c [7.9181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [S5N6]
_chemical_formula_sum '[S20 N24]'
_cell_volume [879.2589]
_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
[
S S0 8 0.0387 0.2855 0.0150 1
S S1 8 0.1341 0.4183 0.3227 1
S S2 4 0.0000 0.0932 0.2500 1
N N3 8 0.0191 0.1508 0.0822 1
N N4 8 0.1102 0.3535 0.4916 1
N N5 8 0.1658 0.3478 0.1631 1
]
|
2.29170193161341
|
Ricci_MP
|
S5N6
|
14.462
|
14.4502
|
14.4218
|
14.3804
|
mp-1419
|
1
|
157594938543156.78
|
110694909577744.36
|
83438667452798.89
|
60246120109068.96
|
data_[S20N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5957]
_cell_length_b [12.0029]
_cell_length_c [7.9181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [S5N6]
_chemical_formula_sum '[S20 N24]'
_cell_volume [879.2589]
_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
[
S S0 8 0.0387 0.2855 0.0150 1
S S1 8 0.1341 0.4183 0.3227 1
S S2 4 0.0000 0.0932 0.2500 1
N N3 8 0.0191 0.1508 0.0822 1
N N4 8 0.1102 0.3535 0.4916 1
N N5 8 0.1658 0.3478 0.1631 1
]
|
2.29170193161341
|
Ricci_MP
|
S5N6
|
14.1975
|
14.0441
|
13.9214
|
13.7799
|
mp-1424
|
0
|
15535324858508.734
|
17506478519027.5
|
39585750110946.32
|
130172024718356.69
|
data_[Ge4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8484]
_cell_length_b [3.6086]
_cell_length_c [6.3148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GePd]
_chemical_formula_sum '[Ge4 Pd4]'
_cell_volume [133.2710]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.1861 0.2500 0.5795 1
Pd Pd1 4 0.0043 0.2500 0.1903 1
]
|
0.0
|
Ricci_MP
|
GePd
|
13.1913
|
13.2432
|
13.5975
|
14.1145
|
mp-1424
|
1
|
5787036889042.601
|
10437458269153.377
|
28644673350919.53
|
117337583043639.44
|
data_[Ge4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8484]
_cell_length_b [3.6086]
_cell_length_c [6.3148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GePd]
_chemical_formula_sum '[Ge4 Pd4]'
_cell_volume [133.2710]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.1861 0.2500 0.5795 1
Pd Pd1 4 0.0043 0.2500 0.1903 1
]
|
0.0
|
Ricci_MP
|
GePd
|
12.7625
|
13.0186
|
13.457
|
14.0694
|
mp-1425
|
0
|
150420490491055.8
|
343481458716368.94
|
526083765687608.0
|
561185867030087.75
|
data_[Ti8Cr16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.8642]
_cell_length_b [6.8642]
_cell_length_c [6.8642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TiCr2]
_chemical_formula_sum '[Ti8 Cr16]'
_cell_volume [323.4267]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0000 0.0000 0.0000 1
Cr Cr1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TiCr2
|
14.1773
|
14.5359
|
14.7211
|
14.7491
|
mp-1425
|
1
|
146167029551259.03
|
333780040665055.75
|
514197158779678.3
|
553087290187197.8
|
data_[Ti8Cr16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.8642]
_cell_length_b [6.8642]
_cell_length_c [6.8642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TiCr2]
_chemical_formula_sum '[Ti8 Cr16]'
_cell_volume [323.4267]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0000 0.0000 0.0000 1
Cr Cr1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TiCr2
|
14.1648
|
14.5235
|
14.7111
|
14.7428
|
mp-1426
|
0
|
17614026768009.715
|
22835889625655.38
|
18513937147657.453
|
16962247299590.74
|
data_[Sm6Fe51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5281]
_cell_length_b [8.5281]
_cell_length_c [12.4449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm2Fe17]
_chemical_formula_sum '[Sm6 Fe51]'
_cell_volume [783.8470]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 6 0.0000 0.0000 0.3412 1
Fe Fe1 18 0.0000 0.2913 0.0000 1
Fe Fe2 18 0.0017 0.5009 0.8436 1
Fe Fe3 9 0.0000 0.5000 0.5000 1
Fe Fe4 6 0.0000 0.0000 0.0965 1
]
|
0.0
|
Ricci_MP
|
Sm2Fe17
|
13.2459
|
13.3586
|
13.2675
|
13.2295
|
mp-1426
|
1
|
18523839110787.52
|
23131617085508.85
|
18465202904257.395
|
16775686876345.37
|
data_[Sm6Fe51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5281]
_cell_length_b [8.5281]
_cell_length_c [12.4449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm2Fe17]
_chemical_formula_sum '[Sm6 Fe51]'
_cell_volume [783.8470]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 6 0.0000 0.0000 0.3412 1
Fe Fe1 18 0.0000 0.2913 0.0000 1
Fe Fe2 18 0.0017 0.5009 0.8436 1
Fe Fe3 9 0.0000 0.5000 0.5000 1
Fe Fe4 6 0.0000 0.0000 0.0965 1
]
|
0.0
|
Ricci_MP
|
Sm2Fe17
|
13.2677
|
13.3642
|
13.2664
|
13.2247
|
mp-1427
|
0
|
954299980173060.6
|
903359024374671.6
|
829401634347443.5
|
735049611648123.6
|
data_[Lu32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.3648]
_cell_length_b [10.3648]
_cell_length_c [10.3648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Lu2O3]
_chemical_formula_sum '[Lu32 O48]'
_cell_volume [1113.4648]
_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
[
Lu Lu0 24 0.0000 0.2500 0.4665 1
Lu Lu1 8 0.2500 0.2500 0.2500 1
O O2 48 0.1087 0.1525 0.6199 1
]
|
4.02329834354451
|
Ricci_MP
|
Lu2O3
|
14.9797
|
14.9559
|
14.9188
|
14.8663
|
mp-1427
|
1
|
216840523761006.38
|
535524070747557.7
|
904374946274257.6
|
1454925479405501.0
|
data_[Lu32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.3648]
_cell_length_b [10.3648]
_cell_length_c [10.3648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Lu2O3]
_chemical_formula_sum '[Lu32 O48]'
_cell_volume [1113.4648]
_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
[
Lu Lu0 24 0.0000 0.2500 0.4665 1
Lu Lu1 8 0.2500 0.2500 0.2500 1
O O2 48 0.1087 0.1525 0.6199 1
]
|
4.02329834354451
|
Ricci_MP
|
Lu2O3
|
14.3361
|
14.7288
|
14.9563
|
15.1628
|
mp-1429
|
0
|
128925734536536.69
|
274698706127644.84
|
534183029051613.7
|
987756006221655.6
|
data_[Sm1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9680]
_cell_length_b [4.9680]
_cell_length_c [3.9629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SmCo5]
_chemical_formula_sum '[Sm1 Co5]'
_cell_volume [84.7033]
_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
[
Sm Sm0 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
|
SmCo5
|
14.1103
|
14.4389
|
14.7277
|
14.9946
|
mp-1429
|
1
|
125745734983881.56
|
268823466676150.1
|
525592220281019.7
|
977014286687581.0
|
data_[Sm1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9680]
_cell_length_b [4.9680]
_cell_length_c [3.9629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SmCo5]
_chemical_formula_sum '[Sm1 Co5]'
_cell_volume [84.7033]
_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
[
Sm Sm0 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
|
SmCo5
|
14.0995
|
14.4295
|
14.7206
|
14.9899
|
mp-1434
|
0
|
414771818486522.7
|
849033947965973.4
|
1279996156620161.0
|
1928848241641516.0
|
data_[Mo3S6]
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 [R3m]
_cell_length_a [3.1906]
_cell_length_b [3.1906]
_cell_length_c [21.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MoS2]
_chemical_formula_sum '[Mo3 S6]'
_cell_volume [187.9481]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 3 0.0000 0.0000 0.9998 1
S S1 3 0.0000 0.0000 0.2597 1
S S2 3 0.0000 0.0000 0.4065 1
]
|
1.22840350159198
|
Ricci_MP
|
MoS2
|
14.6178
|
14.9289
|
15.1072
|
15.2853
|
mp-1434
|
1
|
2461318145965319.5
|
3423033326515435.5
|
3933438780012849.5
|
4134159011595970.5
|
data_[Mo3S6]
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 [R3m]
_cell_length_a [3.1906]
_cell_length_b [3.1906]
_cell_length_c [21.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MoS2]
_chemical_formula_sum '[Mo3 S6]'
_cell_volume [187.9481]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 3 0.0000 0.0000 0.9998 1
S S1 3 0.0000 0.0000 0.2597 1
S S2 3 0.0000 0.0000 0.4065 1
]
|
1.22840350159198
|
Ricci_MP
|
MoS2
|
15.3912
|
15.5344
|
15.5948
|
15.6164
|
mp-1435
|
0
|
315528422010538.56
|
283915782246096.3
|
281759992347121.06
|
343505361340481.44
|
data_[Sr4Zn20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1672]
_cell_length_b [5.2320]
_cell_length_c [6.8615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrZn5]
_chemical_formula_sum '[Sr4 Zn20]'
_cell_volume [472.6984]
_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 0.0895 0.7500 0.3534 1
Zn Zn1 8 0.1429 0.0019 0.8472 1
Zn Zn2 4 0.0218 0.2500 0.0943 1
Zn Zn3 4 0.2056 0.2500 0.5421 1
Zn Zn4 4 0.2141 0.2500 0.1609 1
]
|
0.0
|
Ricci_MP
|
SrZn5
|
14.499
|
14.4532
|
14.4499
|
14.5359
|
mp-1435
|
1
|
269715995454447.03
|
251745857215794.97
|
266342353053320.62
|
345403159387307.75
|
data_[Sr4Zn20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1672]
_cell_length_b [5.2320]
_cell_length_c [6.8615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrZn5]
_chemical_formula_sum '[Sr4 Zn20]'
_cell_volume [472.6984]
_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 0.0895 0.7500 0.3534 1
Zn Zn1 8 0.1429 0.0019 0.8472 1
Zn Zn2 4 0.0218 0.2500 0.0943 1
Zn Zn3 4 0.2056 0.2500 0.5421 1
Zn Zn4 4 0.2141 0.2500 0.1609 1
]
|
0.0
|
Ricci_MP
|
SrZn5
|
14.4309
|
14.401
|
14.4254
|
14.5383
|
mp-1436
|
0
|
1234476769623548.0
|
2810962273902554.5
|
3908382232279589.5
|
4218862890867296.0
|
data_[Eu4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.8255]
_cell_length_b [7.5041]
_cell_length_c [8.3067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [EuAg2]
_chemical_formula_sum '[Eu4 Ag8]'
_cell_volume [300.7926]
_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
[
Eu Eu0 4 0.0000 0.2500 0.4564 1
Ag Ag1 8 0.0000 0.0515 0.8366 1
]
|
0.0
|
Ricci_MP
|
EuAg2
|
15.0915
|
15.4489
|
15.592
|
15.6252
|
mp-1436
|
1
|
1138787005019015.2
|
2613556860367041.0
|
3683322418196236.0
|
4029346956731116.0
|
data_[Eu4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.8255]
_cell_length_b [7.5041]
_cell_length_c [8.3067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [EuAg2]
_chemical_formula_sum '[Eu4 Ag8]'
_cell_volume [300.7926]
_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
[
Eu Eu0 4 0.0000 0.2500 0.4564 1
Ag Ag1 8 0.0000 0.0515 0.8366 1
]
|
0.0
|
Ricci_MP
|
EuAg2
|
15.0564
|
15.4172
|
15.5662
|
15.6052
|
mp-1437
|
0
|
889372573102.264
|
8745550635174.077
|
21228109180330.176
|
43712421605276.6
|
data_[Li8Cd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.7468]
_cell_length_b [6.7468]
_cell_length_c [6.7468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiCd]
_chemical_formula_sum '[Li8 Cd8]'
_cell_volume [307.1070]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0000 0.5000 1
Cd Cd1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
LiCd
|
11.9491
|
12.9418
|
13.3269
|
13.6406
|
mp-1437
|
1
|
951309995205.6084
|
8287765137024.464
|
19281036579001.09
|
39219423707395.84
|
data_[Li8Cd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.7468]
_cell_length_b [6.7468]
_cell_length_c [6.7468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiCd]
_chemical_formula_sum '[Li8 Cd8]'
_cell_volume [307.1070]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0000 0.5000 1
Cd Cd1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
LiCd
|
11.9783
|
12.9184
|
13.2851
|
13.5935
|
mp-1439
|
0
|
1095986852607007.2
|
1604009937290101.8
|
1838743858740348.0
|
1913236310682185.5
|
data_[Ti4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.5854]
_cell_length_b [5.5812]
_cell_length_c [4.9350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti4 O8]'
_cell_volume [126.2966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.1765 0.2500 1
O O1 8 0.2287 0.1194 0.9187 1
]
|
2.53010086561087
|
Ricci_MP
|
TiO2
|
15.0398
|
15.2052
|
15.2645
|
15.2818
|
mp-1439
|
1
|
1284642603377013.2
|
1373314303855311.8
|
1350218913507206.2
|
1274502512571132.5
|
data_[Ti4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.5854]
_cell_length_b [5.5812]
_cell_length_c [4.9350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti4 O8]'
_cell_volume [126.2966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.1765 0.2500 1
O O1 8 0.2287 0.1194 0.9187 1
]
|
2.53010086561087
|
Ricci_MP
|
TiO2
|
15.1088
|
15.1378
|
15.1304
|
15.1053
|
mp-1443
|
0
|
763158358859565.4
|
888964013952717.1
|
909734455090393.0
|
864681878300806.5
|
data_[Sn6F16]
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 [P2_1/c]
_cell_length_a [5.4944]
_cell_length_b [5.4966]
_cell_length_c [13.6025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn3F8]
_chemical_formula_sum '[Sn6 F16]'
_cell_volume [377.3036]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.3729 0.0550 0.3330 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0112 0.0308 0.1496 1
F F3 4 0.2248 0.6957 0.0475 1
F F4 4 0.3270 0.1998 0.0370 1
F F5 4 0.4157 0.1071 0.7541 1
]
|
3.1503979663915
|
Ricci_MP
|
Sn3F8
|
14.8826
|
14.9489
|
14.9589
|
14.9369
|
mp-1443
|
1
|
1153523266374883.2
|
2002399884990068.8
|
2390216287391571.0
|
2550045181586733.0
|
data_[Sn6F16]
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 [P2_1/c]
_cell_length_a [5.4944]
_cell_length_b [5.4966]
_cell_length_c [13.6025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn3F8]
_chemical_formula_sum '[Sn6 F16]'
_cell_volume [377.3036]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.3729 0.0550 0.3330 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0112 0.0308 0.1496 1
F F3 4 0.2248 0.6957 0.0475 1
F F4 4 0.3270 0.1998 0.0370 1
F F5 4 0.4157 0.1071 0.7541 1
]
|
3.1503979663915
|
Ricci_MP
|
Sn3F8
|
15.062
|
15.3016
|
15.3784
|
15.4065
|
mp-1444
|
0
|
184449692569510.53
|
408235658211242.4
|
615984895790658.4
|
856491358258223.6
|
data_[Ca4Cd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.0309]
_cell_length_b [7.3353]
_cell_length_c [8.6925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CaCd2]
_chemical_formula_sum '[Ca4 Cd8]'
_cell_volume [320.7774]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2500 0.5253 1
Cd Cd1 8 0.0000 0.0298 0.1658 1
]
|
0.0
|
Ricci_MP
|
CaCd2
|
14.2659
|
14.6109
|
14.7896
|
14.9327
|
mp-1444
|
1
|
182130498422443.75
|
400413579090374.3
|
598648680731288.9
|
819688755662957.4
|
data_[Ca4Cd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.0309]
_cell_length_b [7.3353]
_cell_length_c [8.6925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CaCd2]
_chemical_formula_sum '[Ca4 Cd8]'
_cell_volume [320.7774]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2500 0.5253 1
Cd Cd1 8 0.0000 0.0298 0.1658 1
]
|
0.0
|
Ricci_MP
|
CaCd2
|
14.2604
|
14.6025
|
14.7772
|
14.9136
|
mp-1447
|
0
|
191006382885884.62
|
389039839067716.3
|
768813970530894.6
|
1627322792766772.2
|
data_[Sm4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9036]
_cell_length_b [5.9036]
_cell_length_c [5.9036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SmSe]
_chemical_formula_sum '[Sm4 Se4]'
_cell_volume [205.7596]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.5000 1
Se Se1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SmSe
|
14.281
|
14.59
|
14.8858
|
15.2115
|
mp-1447
|
1
|
150246953023524.2
|
384833587997471.5
|
766471792178938.6
|
1614149957761976.8
|
data_[Sm4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9036]
_cell_length_b [5.9036]
_cell_length_c [5.9036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SmSe]
_chemical_formula_sum '[Sm4 Se4]'
_cell_volume [205.7596]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.5000 1
Se Se1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SmSe
|
14.1768
|
14.5853
|
14.8845
|
15.2079
|
mp-1448
|
0
|
241771248195175.12
|
747322760707606.6
|
1342732481304047.5
|
2035622265169539.2
|
data_[Nd4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4811]
_cell_length_b [11.3368]
_cell_length_c [4.1861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdGa]
_chemical_formula_sum '[Nd4 Ga4]'
_cell_volume [212.6570]
_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 0.1406 0.2500 1
Ga Ga1 4 0.0000 0.4291 0.2500 1
]
|
0.0
|
Ricci_MP
|
NdGa
|
14.3834
|
14.8735
|
15.128
|
15.3087
|
mp-1448
|
1
|
248886310996761.6
|
750468733155706.1
|
1345548920055741.5
|
2047068864157794.8
|
data_[Nd4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4811]
_cell_length_b [11.3368]
_cell_length_c [4.1861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdGa]
_chemical_formula_sum '[Nd4 Ga4]'
_cell_volume [212.6570]
_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 0.1406 0.2500 1
Ga Ga1 4 0.0000 0.4291 0.2500 1
]
|
0.0
|
Ricci_MP
|
NdGa
|
14.396
|
14.8753
|
15.1289
|
15.3111
|
mp-1449
|
0
|
890218943527990.1
|
1930484826039864.0
|
2850787592934984.0
|
3928462943821257.5
|
data_[Pr12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.6493]
_cell_length_b [8.6493]
_cell_length_c [8.6493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Pr3S4]
_chemical_formula_sum '[Pr12 S16]'
_cell_volume [647.0651]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 12 0.0000 0.2500 0.3750 1
S S1 16 0.0752 0.0752 0.0752 1
]
|
0.0
|
Ricci_MP
|
Pr3S4
|
14.9495
|
15.2857
|
15.455
|
15.5942
|
mp-1449
|
1
|
857710428951460.4
|
1850144963562052.8
|
2728197672111548.0
|
3762706269830070.5
|
data_[Pr12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.6493]
_cell_length_b [8.6493]
_cell_length_c [8.6493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Pr3S4]
_chemical_formula_sum '[Pr12 S16]'
_cell_volume [647.0651]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 12 0.0000 0.2500 0.3750 1
S S1 16 0.0752 0.0752 0.0752 1
]
|
0.0
|
Ricci_MP
|
Pr3S4
|
14.9333
|
15.2672
|
15.4359
|
15.5755
|
mp-1451
|
0
|
250251819886130.97
|
543517363435169.44
|
913180527488524.0
|
1571974123709487.2
|
data_[Nb2Ni6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.2597]
_cell_length_b [5.1119]
_cell_length_c [4.5837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [NbNi3]
_chemical_formula_sum '[Nb2 Ni6]'
_cell_volume [99.8099]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.6503 1
Ni Ni1 4 0.0000 0.2491 0.1591 1
Ni Ni2 2 0.0000 0.5000 0.6815 1
]
|
0.0
|
Ricci_MP
|
NbNi3
|
14.3984
|
14.7352
|
14.9606
|
15.1964
|
mp-1451
|
1
|
242999595128396.6
|
542453207134011.0
|
921345609828051.6
|
1590339186305805.8
|
data_[Nb2Ni6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.2597]
_cell_length_b [5.1119]
_cell_length_c [4.5837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [NbNi3]
_chemical_formula_sum '[Nb2 Ni6]'
_cell_volume [99.8099]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.6503 1
Ni Ni1 4 0.0000 0.2491 0.1591 1
Ni Ni2 2 0.0000 0.5000 0.6815 1
]
|
0.0
|
Ricci_MP
|
NbNi3
|
14.3856
|
14.7344
|
14.9644
|
15.2015
|
mp-1455
|
0
|
179324272284853.6
|
369505714942513.5
|
545846965717366.8
|
722602563450396.6
|
data_[Mn4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.5232]
_cell_length_b [5.5232]
_cell_length_c [5.5232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [MnS2]
_chemical_formula_sum '[Mn4 S8]'
_cell_volume [168.4851]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
S S1 8 0.1192 0.6192 0.8808 1
]
|
0.0
|
Ricci_MP
|
MnS2
|
14.2536
|
14.5676
|
14.7371
|
14.8589
|
mp-1455
|
1
|
187810353812445.7
|
384706027896942.9
|
564034600125364.5
|
739896272470089.6
|
data_[Mn4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.5232]
_cell_length_b [5.5232]
_cell_length_c [5.5232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [MnS2]
_chemical_formula_sum '[Mn4 S8]'
_cell_volume [168.4851]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
S S1 8 0.1192 0.6192 0.8808 1
]
|
0.0
|
Ricci_MP
|
MnS2
|
14.2737
|
14.5851
|
14.7513
|
14.8692
|
mp-1458
|
0
|
673197592073472.8
|
1673187791395751.8
|
2668770542569079.5
|
3655956187843953.5
|
data_[Nb6Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.1838]
_cell_length_b [5.1838]
_cell_length_c [5.1838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Ir]
_chemical_formula_sum '[Nb6 Ir2]'
_cell_volume [139.2954]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 6 0.0000 0.5000 0.2500 1
Ir Ir1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Ir
|
14.8281
|
15.2235
|
15.4263
|
15.563
|
mp-1458
|
1
|
699621354391792.4
|
1703452741842038.0
|
2693851462313818.0
|
3671769409117338.5
|
data_[Nb6Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.1838]
_cell_length_b [5.1838]
_cell_length_c [5.1838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Ir]
_chemical_formula_sum '[Nb6 Ir2]'
_cell_volume [139.2954]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 6 0.0000 0.5000 0.2500 1
Ir Ir1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Ir
|
14.8449
|
15.2313
|
15.4304
|
15.5649
|
mp-1459
|
0
|
162288936602936.72
|
466378831839397.2
|
837959295714754.1
|
1526368346844070.8
|
data_[Ta1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.9540]
_cell_length_b [2.9540]
_cell_length_c [2.9015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [TaN]
_chemical_formula_sum '[Ta1 N1]'
_cell_volume [21.9272]
_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
[
Ta Ta0 1 0.0000 0.0000 0.5000 1
N N1 1 0.6667 0.3333 0.0000 1
]
|
0.0
|
Ricci_MP
|
TaN
|
14.2103
|
14.6687
|
14.9232
|
15.1837
|
mp-1459
|
1
|
37705760888689.55
|
96800962438739.88
|
218996045122921.3
|
528299045692865.7
|
data_[Ta1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.9540]
_cell_length_b [2.9540]
_cell_length_c [2.9015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [TaN]
_chemical_formula_sum '[Ta1 N1]'
_cell_volume [21.9272]
_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
[
Ta Ta0 1 0.0000 0.0000 0.5000 1
N N1 1 0.6667 0.3333 0.0000 1
]
|
0.0
|
Ricci_MP
|
TaN
|
13.5764
|
13.9859
|
14.3404
|
14.7229
|
mp-1460
|
0
|
333518954516904.9
|
1281526768134361.2
|
2208381419171574.0
|
2941377028121131.5
|
data_[Rb6Ga42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.7604]
_cell_length_b [6.7604]
_cell_length_c [28.7630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbGa7]
_chemical_formula_sum '[Rb6 Ga42]'
_cell_volume [1138.4344]
_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
[
Rb Rb0 6 0.0000 0.0000 0.1958 1
Ga Ga1 18 0.0546 0.5273 0.7436 1
Ga Ga2 18 0.0664 0.5332 0.3516 1
Ga Ga3 6 0.0000 0.0000 0.4555 1
]
|
0.0
|
Ricci_MP
|
RbGa7
|
14.5231
|
15.1077
|
15.3441
|
15.4686
|
mp-1460
|
1
|
522872974214554.2
|
1212423272107353.2
|
2038869940818296.8
|
2919871127633149.0
|
data_[Rb6Ga42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.7604]
_cell_length_b [6.7604]
_cell_length_c [28.7630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbGa7]
_chemical_formula_sum '[Rb6 Ga42]'
_cell_volume [1138.4344]
_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
[
Rb Rb0 6 0.0000 0.0000 0.1958 1
Ga Ga1 18 0.0546 0.5273 0.7436 1
Ga Ga2 18 0.0664 0.5332 0.3516 1
Ga Ga3 6 0.0000 0.0000 0.4555 1
]
|
0.0
|
Ricci_MP
|
RbGa7
|
14.7184
|
15.0837
|
15.3094
|
15.4654
|
mp-1463
|
0
|
9499017779813.232
|
43506680324068.62
|
185774078475648.9
|
620288410047344.2
|
data_[La8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7442]
_cell_length_b [7.7442]
_cell_length_c [7.7442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LaIr2]
_chemical_formula_sum '[La8 Ir16]'
_cell_volume [464.4419]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0000 0.0000 0.0000 1
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
LaIr2
|
12.9777
|
13.6386
|
14.269
|
14.7926
|
mp-1463
|
1
|
25499196783263.73
|
83513116510647.31
|
255907504295085.25
|
710855841243779.1
|
data_[La8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7442]
_cell_length_b [7.7442]
_cell_length_c [7.7442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LaIr2]
_chemical_formula_sum '[La8 Ir16]'
_cell_volume [464.4419]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0000 0.0000 0.0000 1
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
LaIr2
|
13.4065
|
13.9218
|
14.4081
|
14.8518
|
mp-1464
|
0
|
803245542717.2325
|
655227697793.8237
|
7760044836696.608
|
43915144513251.695
|
data_[Nd10Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.8525]
_cell_length_b [8.8525]
_cell_length_c [6.7353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Nd5Ge3]
_chemical_formula_sum '[Nd10 Ge6]'
_cell_volume [457.1089]
_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 6 0.0000 0.2450 0.2500 1
Nd Nd1 4 0.3333 0.6667 0.5000 1
Ge Ge2 6 0.0000 0.3928 0.7500 1
]
|
0.0
|
Ricci_MP
|
Nd5Ge3
|
11.9048
|
11.8164
|
12.8899
|
13.6426
|
mp-1464
|
1
|
209367420948.79147
|
2355929140175.935
|
10529141959100.557
|
49020933097565.35
|
data_[Nd10Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.8525]
_cell_length_b [8.8525]
_cell_length_c [6.7353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Nd5Ge3]
_chemical_formula_sum '[Nd10 Ge6]'
_cell_volume [457.1089]
_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 6 0.0000 0.2450 0.2500 1
Nd Nd1 4 0.3333 0.6667 0.5000 1
Ge Ge2 6 0.0000 0.3928 0.7500 1
]
|
0.0
|
Ricci_MP
|
Nd5Ge3
|
11.3209
|
12.3722
|
13.0224
|
13.6904
|
mp-1465
|
0
|
148097248011881.62
|
214801264262356.1
|
194881231528956.38
|
109418120392434.69
|
data_[Nd10Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.3245]
_cell_length_b [9.3245]
_cell_length_c [6.2040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Nd5Ge3]
_chemical_formula_sum '[Nd10 Ge6]'
_cell_volume [467.1465]
_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 6 0.0000 0.2928 0.2500 1
Nd Nd1 4 0.3333 0.6667 0.7500 1
Ge Ge2 6 0.0000 0.3495 0.7500 1
]
|
0.0
|
Ricci_MP
|
Nd5Ge3
|
14.1705
|
14.332
|
14.2898
|
14.0391
|
mp-1465
|
1
|
170791950007184.72
|
250121564315843.5
|
225844521141820.97
|
126523038800110.69
|
data_[Nd10Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.3245]
_cell_length_b [9.3245]
_cell_length_c [6.2040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Nd5Ge3]
_chemical_formula_sum '[Nd10 Ge6]'
_cell_volume [467.1465]
_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 6 0.0000 0.2928 0.2500 1
Nd Nd1 4 0.3333 0.6667 0.7500 1
Ge Ge2 6 0.0000 0.3495 0.7500 1
]
|
0.0
|
Ricci_MP
|
Nd5Ge3
|
14.2325
|
14.3982
|
14.3538
|
14.1022
|
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