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ricci_pf

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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-1029
0
1355323803216793.8
1275535580310085.0
1178624228045550.5
1084959211462859.0
data_[Ba4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2831] _cell_length_b [6.2831] _cell_length_c [6.2831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaF2] _chemical_formula_sum '[Ba4 F8]' _cell_volume [248.0377] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 F F1 8 0.2500 0.2500 0.2500 1 ]
6.6231964087562805
Ricci_MP
BaF2
15.132
15.1057
15.0714
15.0354
mp-1029
1
253906596455633.56
612941425652429.2
1034473443116871.4
1754678248548469.2
data_[Ba4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2831] _cell_length_b [6.2831] _cell_length_c [6.2831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaF2] _chemical_formula_sum '[Ba4 F8]' _cell_volume [248.0377] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 F F1 8 0.2500 0.2500 0.2500 1 ]
6.6231964087562805
Ricci_MP
BaF2
14.4047
14.7874
15.0147
15.2442
mp-1031
0
29826362869206.547
178248912619793.47
679835666021518.1
2220580803986629.5
data_[Gd1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7722] _cell_length_b [3.7722] _cell_length_c [3.7722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GdCd] _chemical_formula_sum '[Gd1 Cd1]' _cell_volume [53.6752] _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 [ Gd Gd0 1 0.5000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
GdCd
13.4746
14.251
14.8324
15.3465
mp-1031
1
36971973714171.67
201472242127581.0
716715036529362.8
2255181014406017.0
data_[Gd1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7722] _cell_length_b [3.7722] _cell_length_c [3.7722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GdCd] _chemical_formula_sum '[Gd1 Cd1]' _cell_volume [53.6752] _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 [ Gd Gd0 1 0.5000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
GdCd
13.5679
14.3042
14.8553
15.3532
mp-1032
0
161782865858895.0
328307853410475.4
425704004633159.3
438081560747334.5
data_[Ta8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.8051] _cell_length_b [5.8051] _cell_length_c [4.9049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ta2B] _chemical_formula_sum '[Ta8 B4]' _cell_volume [165.2893] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 8 0.1677 0.3323 0.5000 1 B B1 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Ta2B
14.2089
14.5163
14.6291
14.6416
mp-1032
1
162836847946454.25
326093747927340.8
417555960660473.44
423609594301608.5
data_[Ta8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.8051] _cell_length_b [5.8051] _cell_length_c [4.9049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ta2B] _chemical_formula_sum '[Ta8 B4]' _cell_volume [165.2893] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 8 0.1677 0.3323 0.5000 1 B B1 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Ta2B
14.2118
14.5133
14.6207
14.627
mp-1034
0
169645211940307.84
179463904501905.22
125519528843471.69
109217502505763.8
data_[Th8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.2730] _cell_length_b [7.2730] _cell_length_c [5.7800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Th2Cu] _chemical_formula_sum '[Th8 Cu4]' _cell_volume [305.7426] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.1607 0.3393 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Th2Cu
14.2295
14.254
14.0987
14.0383
mp-1034
1
174858969547222.06
187304865295577.28
134416827804969.36
120704230840292.94
data_[Th8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.2730] _cell_length_b [7.2730] _cell_length_c [5.7800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Th2Cu] _chemical_formula_sum '[Th8 Cu4]' _cell_volume [305.7426] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.1607 0.3393 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Th2Cu
14.2427
14.2725
14.1285
14.0817
mp-1036
0
231926761165856.88
307383254766917.5
164182947143421.62
26661223144972.14
data_[Np8Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.3973] _cell_length_b [7.3973] _cell_length_c [7.3973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [NpRu2] _chemical_formula_sum '[Np8 Ru16]' _cell_volume [404.7734] _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 [ Np Np0 8 0.0000 0.0000 0.0000 1 Ru Ru1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
NpRu2
14.3654
14.4877
14.2153
13.4259
mp-1036
1
227829915929253.12
306753691203778.4
162071100183541.25
25062421257216.758
data_[Np8Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.3973] _cell_length_b [7.3973] _cell_length_c [7.3973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [NpRu2] _chemical_formula_sum '[Np8 Ru16]' _cell_volume [404.7734] _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 [ Np Np0 8 0.0000 0.0000 0.0000 1 Ru Ru1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
NpRu2
14.3576
14.4868
14.2097
13.399
mp-1038
0
199219322548959.0
940120423516932.6
1554110792589964.2
2133661689341909.5
data_[Mg8Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.0190] _cell_length_b [7.0190] _cell_length_c [7.0190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [MgCu2] _chemical_formula_sum '[Mg8 Cu16]' _cell_volume [345.7988] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.0000 0.0000 0.0000 1 Cu Cu1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
MgCu2
14.2993
14.9732
15.1915
15.3291
mp-1038
1
215728755514211.72
941922661227414.4
1521293395285164.2
2062541860876789.5
data_[Mg8Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.0190] _cell_length_b [7.0190] _cell_length_c [7.0190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [MgCu2] _chemical_formula_sum '[Mg8 Cu16]' _cell_volume [345.7988] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.0000 0.0000 0.0000 1 Cu Cu1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
MgCu2
14.3339
14.974
15.1822
15.3144
mp-1039
0
1062741165731712.8
1679013540040245.0
2150590972023510.5
2682876045375727.5
data_[Mg2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.6109] _cell_length_b [4.6109] _cell_length_c [7.5094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [MgTe] _chemical_formula_sum '[Mg2 Te2]' _cell_volume [138.2618] _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 [ Mg Mg0 2 0.3333 0.6667 0.9969 1 Te Te1 2 0.3333 0.6667 0.3731 1 ]
2.36119980599185
Ricci_MP
MgTe
15.0264
15.2251
15.3326
15.4286
mp-1039
1
93776730318329.0
233717958074922.4
517470469208310.5
1356864086858441.8
data_[Mg2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.6109] _cell_length_b [4.6109] _cell_length_c [7.5094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [MgTe] _chemical_formula_sum '[Mg2 Te2]' _cell_volume [138.2618] _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 [ Mg Mg0 2 0.3333 0.6667 0.9969 1 Te Te1 2 0.3333 0.6667 0.3731 1 ]
2.36119980599185
Ricci_MP
MgTe
13.9721
14.3687
14.7139
15.1325
mp-1040
0
50278496016061.81
69617623980974.6
27874877457771.99
6385909150202.407
data_[Rb8Cd104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3c] _cell_length_a [14.1490] _cell_length_b [14.1490] _cell_length_c [14.1490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [226] _chemical_formula_structural [RbCd13] _chemical_formula_sum '[Rb8 Cd104]' _cell_volume [2832.5550] _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 [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Cd Cd1 96 0.0000 0.1211 0.1801 1 Cd Cd2 8 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
RbCd13
13.7014
13.8427
13.4452
12.8052
mp-1040
1
122868310606844.2
171968469211347.66
96436516344929.06
147706120755.02408
data_[Rb8Cd104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3c] _cell_length_a [14.1490] _cell_length_b [14.1490] _cell_length_c [14.1490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [226] _chemical_formula_structural [RbCd13] _chemical_formula_sum '[Rb8 Cd104]' _cell_volume [2832.5550] _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 [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Cd Cd1 96 0.0000 0.1211 0.1801 1 Cd Cd2 8 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
RbCd13
14.0894
14.2354
13.9842
11.1694
mp-1042
0
410496795783626.2
968004379090458.6
1433531900221746.8
1778042363552742.2
data_[Hf4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9133] _cell_length_b [3.7847] _cell_length_c [5.2526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HfSi] _chemical_formula_sum '[Hf4 Si4]' _cell_volume [137.4351] _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 [ Hf Hf0 4 0.1751 0.2500 0.1255 1 Si Si1 4 0.0439 0.2500 0.6402 1 ]
0.0
Ricci_MP
HfSi
14.6133
14.9859
15.1564
15.2499
mp-1042
1
497266999018968.5
1145753263399908.2
1693176602649315.0
2078654537993292.0
data_[Hf4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9133] _cell_length_b [3.7847] _cell_length_c [5.2526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HfSi] _chemical_formula_sum '[Hf4 Si4]' _cell_volume [137.4351] _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 [ Hf Hf0 4 0.1751 0.2500 0.1255 1 Si Si1 4 0.0439 0.2500 0.6402 1 ]
0.0
Ricci_MP
HfSi
14.6966
15.0591
15.2287
15.3178
mp-1043
0
322865194921645.75
298365656229058.9
271557626951899.2
173510452556834.97
data_[Hf8V16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.3151] _cell_length_b [7.3151] _cell_length_c [7.3151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [HfV2] _chemical_formula_sum '[Hf8 V16]' _cell_volume [391.4437] _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 V V1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
HfV2
14.509
14.4747
14.4339
14.2393
mp-1043
1
342281422520662.56
300249259091642.44
264996851824985.0
165190755455445.72
data_[Hf8V16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.3151] _cell_length_b [7.3151] _cell_length_c [7.3151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [HfV2] _chemical_formula_sum '[Hf8 V16]' _cell_volume [391.4437] _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 V V1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
HfV2
14.5344
14.4775
14.4232
14.218
mp-1045
0
650200120350891.9
609332373125292.1
564605018699948.9
502177018742432.06
data_[Nd32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [11.1811] _cell_length_b [11.1811] _cell_length_c [11.1811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Nd2O3] _chemical_formula_sum '[Nd32 O48]' _cell_volume [1397.8193] _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 [ Nd Nd0 24 0.0000 0.2500 0.4692 1 Nd Nd1 8 0.2500 0.2500 0.2500 1 O O2 48 0.1094 0.1496 0.6214 1 ]
3.70800003875869
Ricci_MP
Nd2O3
14.813
14.7849
14.7517
14.7009
mp-1045
1
242892470115779.84
637899453312597.1
1049229739840550.4
1446785450860094.8
data_[Nd32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [11.1811] _cell_length_b [11.1811] _cell_length_c [11.1811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Nd2O3] _chemical_formula_sum '[Nd32 O48]' _cell_volume [1397.8193] _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 [ Nd Nd0 24 0.0000 0.2500 0.4692 1 Nd Nd1 8 0.2500 0.2500 0.2500 1 O O2 48 0.1094 0.1496 0.6214 1 ]
3.70800003875869
Ricci_MP
Nd2O3
14.3854
14.8048
15.0209
15.1604
mp-1047
0
1460384627215536.8
1595600232405764.0
1523757062714874.8
1255953144098844.2
data_[Ca18N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.1966] _cell_length_b [6.1966] _cell_length_c [16.6545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Ca3N2] _chemical_formula_sum '[Ca18 N12]' _cell_volume [553.8221] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 18 0.0000 0.3001 0.7500 1 N N1 12 0.0000 0.0000 0.1465 1 ]
0.7729937813110201
Ricci_MP
Ca3N2
15.1645
15.2029
15.1829
15.099
mp-1047
1
134295453937034.8
359076725372475.06
659335532287524.0
1170256644646182.0
data_[Ca18N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.1966] _cell_length_b [6.1966] _cell_length_c [16.6545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Ca3N2] _chemical_formula_sum '[Ca18 N12]' _cell_volume [553.8221] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 18 0.0000 0.3001 0.7500 1 N N1 12 0.0000 0.0000 0.1465 1 ]
0.7729937813110201
Ricci_MP
Ca3N2
14.1281
14.5552
14.8191
15.0683
mp-1048
0
615228143388357.1
1386137307388452.8
2134826860248735.2
3000352875373365.0
data_[Ti2Ni2] 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 [P2_1/m] _cell_length_a [2.9155] _cell_length_b [4.0550] _cell_length_c [4.7541] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9319] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TiNi] _chemical_formula_sum '[Ti2 Ni2]' _cell_volume [55.1842] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.3955 0.2500 0.7153 1 Ni Ni1 2 0.0567 0.2500 0.1720 1 ]
0.0
Ricci_MP
TiNi
14.789
15.1418
15.3294
15.4772
mp-1048
1
598793873634683.0
1367367955581080.2
2112118740866296.8
2972561406062836.0
data_[Ti2Ni2] 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 [P2_1/m] _cell_length_a [2.9155] _cell_length_b [4.0550] _cell_length_c [4.7541] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9319] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TiNi] _chemical_formula_sum '[Ti2 Ni2]' _cell_volume [55.1842] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.3955 0.2500 0.7153 1 Ni Ni1 2 0.0567 0.2500 0.1720 1 ]
0.0
Ricci_MP
TiNi
14.7773
15.1359
15.3247
15.4731
mp-1049
0
596898566014199.9
862464359831725.4
741623082272162.6
1404202583813899.2
data_[Sr6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.3633] _cell_length_b [8.3633] _cell_length_c [6.2244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [SrAs] _chemical_formula_sum '[Sr6 As6]' _cell_volume [377.0371] _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 [ Sr Sr0 3 0.0000 0.3132 0.0000 1 Sr Sr1 3 0.0000 0.6475 0.5000 1 As As2 4 0.3333 0.6667 0.2091 1 As As3 2 0.0000 0.0000 0.2961 1 ]
0.08329404599546
Ricci_MP
SrAs
14.7759
14.9357
14.8702
15.1474
mp-1049
1
722893421387603.4
1772250296565246.8
2884322603004921.0
4643276824359296.0
data_[Sr6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.3633] _cell_length_b [8.3633] _cell_length_c [6.2244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [SrAs] _chemical_formula_sum '[Sr6 As6]' _cell_volume [377.0371] _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 [ Sr Sr0 3 0.0000 0.3132 0.0000 1 Sr Sr1 3 0.0000 0.6475 0.5000 1 As As2 4 0.3333 0.6667 0.2091 1 As As3 2 0.0000 0.0000 0.2961 1 ]
0.08329404599546
Ricci_MP
SrAs
14.8591
15.2485
15.46
15.6668
mp-1050
0
92680676924761.5
37009180111099.24
9204314468802.064
4284123802987.977
data_[Ni24S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.4156] _cell_length_b [9.4156] _cell_length_c [9.4156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ni3S4] _chemical_formula_sum '[Ni24 S32]' _cell_volume [834.7187] _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 [ Ni Ni0 16 0.1250 0.1250 0.6250 1 Ni Ni1 8 0.0000 0.0000 0.0000 1 S S2 32 0.1167 0.1167 0.3833 1 ]
0.0
Ricci_MP
Ni3S4
13.967
13.5683
12.964
12.6319
mp-1050
1
81322548311477.02
31158411854153.74
7831268928667.94
4757238216469.296
data_[Ni24S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.4156] _cell_length_b [9.4156] _cell_length_c [9.4156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ni3S4] _chemical_formula_sum '[Ni24 S32]' _cell_volume [834.7187] _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 [ Ni Ni0 16 0.1250 0.1250 0.6250 1 Ni Ni1 8 0.0000 0.0000 0.0000 1 S S2 32 0.1167 0.1167 0.3833 1 ]
0.0
Ricci_MP
Ni3S4
13.9102
13.4936
12.8938
12.6774
mp-1052
0
92733145824663.34
318340078137498.4
532997713227532.8
780109790560654.9
data_[Na8Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.9671] _cell_length_b [7.9671] _cell_length_c [7.9671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [NaAu2] _chemical_formula_sum '[Na8 Au16]' _cell_volume [505.7183] _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 [ Na Na0 8 0.0000 0.0000 0.0000 1 Au Au1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
NaAu2
13.9672
14.5029
14.7267
14.8922
mp-1052
1
209595774563786.47
320682021661486.0
504517020370393.25
715492318190488.9
data_[Na8Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.9671] _cell_length_b [7.9671] _cell_length_c [7.9671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [NaAu2] _chemical_formula_sum '[Na8 Au16]' _cell_volume [505.7183] _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 [ Na Na0 8 0.0000 0.0000 0.0000 1 Au Au1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
NaAu2
14.3214
14.5061
14.7029
14.8546
mp-1054
0
213394863105128.5
224397838846673.3
300544003577310.9
464076325075861.7
data_[Er1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5270] _cell_length_b [3.5270] _cell_length_c [4.2950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErTl] _chemical_formula_sum '[Er1 Tl1]' _cell_volume [53.4289] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ErTl
14.3292
14.351
14.4779
14.6666
mp-1054
1
190214915309154.0
191882157088871.2
269730890204597.56
435670015054896.0
data_[Er1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5270] _cell_length_b [3.5270] _cell_length_c [4.2950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErTl] _chemical_formula_sum '[Er1 Tl1]' _cell_volume [53.4289] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ErTl
14.2792
14.283
14.4309
14.6392
mp-1055
0
2915147336202238.5
3376708311226964.5
3357821984919954.5
2978447368675869.0
data_[Cd4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7479] _cell_length_b [5.7479] _cell_length_c [5.7479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdSe] _chemical_formula_sum '[Cd4 Se4]' _cell_volume [189.9027] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Se Se1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
CdSe
15.4647
15.5285
15.5261
15.474
mp-1055
1
1292628778406266.0
1462780243606864.2
1432569395553459.8
1267341531717108.2
data_[Cd4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7479] _cell_length_b [5.7479] _cell_length_c [5.7479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdSe] _chemical_formula_sum '[Cd4 Se4]' _cell_volume [189.9027] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Se Se1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
CdSe
15.1115
15.1652
15.1561
15.1029
mp-1056
0
843151860961939.9
774810149047670.6
709059971387558.8
628164014943033.6
data_[Tb32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [10.7441] _cell_length_b [10.7441] _cell_length_c [10.7441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Tb2O3] _chemical_formula_sum '[Tb32 O48]' _cell_volume [1240.2567] _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 [ Tb Tb0 24 0.0000 0.2500 0.4678 1 Tb Tb1 8 0.2500 0.2500 0.2500 1 O O2 48 0.1090 0.1511 0.6206 1 ]
3.9006022137197705
Ricci_MP
Tb2O3
14.9259
14.8892
14.8507
14.7981
mp-1056
1
227051365790651.1
554675390418441.3
921798318110582.4
1420375647178411.2
data_[Tb32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [10.7441] _cell_length_b [10.7441] _cell_length_c [10.7441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Tb2O3] _chemical_formula_sum '[Tb32 O48]' _cell_volume [1240.2567] _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 [ Tb Tb0 24 0.0000 0.2500 0.4678 1 Tb Tb1 8 0.2500 0.2500 0.2500 1 O O2 48 0.1090 0.1511 0.6206 1 ]
3.9006022137197705
Ricci_MP
Tb2O3
14.3561
14.744
14.9646
15.1524
mp-1057
0
72849643004823.0
5009210032336.772
17041871471648.729
32695667424723.785
data_[Al3Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0291] _cell_length_b [4.0291] _cell_length_c [4.9133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Al3Ni2] _chemical_formula_sum '[Al3 Ni2]' _cell_volume [69.0753] _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 [ Al Al0 2 0.3333 0.6667 0.6473 1 Al Al1 1 0.0000 0.0000 0.0000 1 Ni Ni2 2 0.3333 0.6667 0.1468 1 ]
0.0
Ricci_MP
Al3Ni2
13.8624
12.6998
13.2315
13.5145
mp-1057
1
10111963077678.154
6508644075939.98
16314839530565.637
27898582872468.312
data_[Al3Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0291] _cell_length_b [4.0291] _cell_length_c [4.9133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Al3Ni2] _chemical_formula_sum '[Al3 Ni2]' _cell_volume [69.0753] _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 [ Al Al0 2 0.3333 0.6667 0.6473 1 Al Al1 1 0.0000 0.0000 0.0000 1 Ni Ni2 2 0.3333 0.6667 0.1468 1 ]
0.0
Ricci_MP
Al3Ni2
13.0048
12.8135
13.2126
13.4456
mp-1058
0
678390924394996.9
1251073358752219.2
1448502601008752.0
1343687961719892.2
data_[Pd2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.9465] _cell_length_b [4.9465] _cell_length_c [3.4899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [PdF2] _chemical_formula_sum '[Pd2 F4]' _cell_volume [85.3889] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 2 0.0000 0.0000 0.0000 1 F F1 4 0.1954 0.8046 0.5000 1 ]
0.0
Ricci_MP
PdF2
14.8315
15.0973
15.1609
15.1283
mp-1058
1
678936012403406.9
1264961248350020.8
1476927809105702.2
1379665254435610.5
data_[Pd2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.9465] _cell_length_b [4.9465] _cell_length_c [3.4899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [PdF2] _chemical_formula_sum '[Pd2 F4]' _cell_volume [85.3889] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 2 0.0000 0.0000 0.0000 1 F F1 4 0.1954 0.8046 0.5000 1 ]
0.0
Ricci_MP
PdF2
14.8318
15.1021
15.1694
15.1398
mp-1061
0
287500880851902.2
809397125006020.1
1429476468886125.5
2074269102797788.0
data_[Pr8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.8409] _cell_length_b [7.8409] _cell_length_c [7.8409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PrPt2] _chemical_formula_sum '[Pr8 Pt16]' _cell_volume [482.0600] _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 [ Pr Pr0 8 0.0000 0.0000 0.0000 1 Pt Pt1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
PrPt2
14.4586
14.9082
15.1552
15.3169
mp-1061
1
220458405776135.6
673657384368028.1
1270986367894093.0
1922687768229594.8
data_[Pr8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.8409] _cell_length_b [7.8409] _cell_length_c [7.8409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PrPt2] _chemical_formula_sum '[Pr8 Pt16]' _cell_volume [482.0600] _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 [ Pr Pr0 8 0.0000 0.0000 0.0000 1 Pt Pt1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
PrPt2
14.3433
14.8284
15.1041
15.2839
mp-1062
0
1639961072794107.0
3719563449635599.0
6461543943320405.0
9604469621463038.0
data_[Ce1Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8387] _cell_length_b [3.8387] _cell_length_c [3.8387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CeMg] _chemical_formula_sum '[Ce1 Mg1]' _cell_volume [56.5666] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
CeMg
15.2148
15.5705
15.8103
15.9825
mp-1062
1
1321203215631903.0
3512605872223670.5
6348697091632596.0
9554996619663482.0
data_[Ce1Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8387] _cell_length_b [3.8387] _cell_length_c [3.8387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CeMg] _chemical_formula_sum '[Ce1 Mg1]' _cell_volume [56.5666] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
CeMg
15.121
15.5456
15.8027
15.9802
mp-1065
0
1164325276809.9368
3334296877543.511
14194423307947.787
78403593480564.44
data_[La4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5591] _cell_length_b [6.5591] _cell_length_c [6.5591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaSb] _chemical_formula_sum '[La4 Sb4]' _cell_volume [282.1817] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
LaSb
12.0661
12.523
13.1521
13.8943
mp-1065
1
11504688085232.553
48651030508810.85
81069800697756.94
66369370393006.62
data_[La4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5591] _cell_length_b [6.5591] _cell_length_c [6.5591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaSb] _chemical_formula_sum '[La4 Sb4]' _cell_volume [282.1817] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
LaSb
13.0609
13.6871
13.9089
13.822
mp-1066
0
88660020886094.22
215531668031651.12
288959429828923.5
228954080519792.4
data_[Yb4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.9275] _cell_length_b [4.9275] _cell_length_c [4.9275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbN] _chemical_formula_sum '[Yb4 N4]' _cell_volume [119.6380] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 N N1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
YbN
13.9477
14.3335
14.4608
14.3597
mp-1066
1
82226049094069.34
203913628923203.56
275737459685326.16
218238201373199.03
data_[Yb4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.9275] _cell_length_b [4.9275] _cell_length_c [4.9275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbN] _chemical_formula_sum '[Yb4 N4]' _cell_volume [119.6380] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 N N1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
YbN
13.915
14.3094
14.4405
14.3389
mp-1067
0
253279521553066.25
754252670000709.4
1081128300786321.6
1447620998459192.0
data_[Li8Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.3564] _cell_length_b [6.3564] _cell_length_c [6.3564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LiAl] _chemical_formula_sum '[Li8 Al8]' _cell_volume [256.8279] _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 Al Al1 8 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
LiAl
14.4036
14.8775
15.0339
15.1607
mp-1067
1
426772240371489.75
1043696114439225.2
1537361798762494.0
2122913925354976.8
data_[Li8Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.3564] _cell_length_b [6.3564] _cell_length_c [6.3564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LiAl] _chemical_formula_sum '[Li8 Al8]' _cell_volume [256.8279] _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 Al Al1 8 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
LiAl
14.6302
15.0186
15.1868
15.3269
mp-1068
0
94753338232094.69
471983235123773.7
859883870339674.1
1328961700371928.2
data_[Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.7995] _cell_length_b [5.7995] _cell_length_c [5.7995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [CuS2] _chemical_formula_sum '[Cu4 S8]' _cell_volume [195.0597] _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 [ Cu Cu0 4 0.0000 0.0000 0.0000 1 S S1 8 0.1012 0.6012 0.8988 1 ]
0.0
Ricci_MP
CuS2
13.9766
14.6739
14.9344
15.1235
mp-1068
1
60693400383570.6
458988197455452.25
876178311126128.6
1380820983043759.0
data_[Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.7995] _cell_length_b [5.7995] _cell_length_c [5.7995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [CuS2] _chemical_formula_sum '[Cu4 S8]' _cell_volume [195.0597] _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 [ Cu Cu0 4 0.0000 0.0000 0.0000 1 S S1 8 0.1012 0.6012 0.8988 1 ]
0.0
Ricci_MP
CuS2
13.7831
14.6618
14.9426
15.1401
mp-1069
0
1079000293987522.4
2611642863796501.0
4271723536688249.5
5948959235431521.0
data_[Hf4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6985] _cell_length_b [14.5334] _cell_length_c [3.6595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HfSi2] _chemical_formula_sum '[Hf4 Si8]' _cell_volume [196.7062] _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 [ Hf Hf0 4 0.0000 0.1048 0.2500 1 Si Si1 4 0.0000 0.2503 0.7500 1 Si Si2 4 0.0000 0.4455 0.2500 1 ]
0.0
Ricci_MP
HfSi2
15.033
15.4169
15.6306
15.7744
mp-1069
1
1099010757660634.0
2627932008273325.0
4277829467888109.0
6001431676179317.0
data_[Hf4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6985] _cell_length_b [14.5334] _cell_length_c [3.6595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HfSi2] _chemical_formula_sum '[Hf4 Si8]' _cell_volume [196.7062] _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 [ Hf Hf0 4 0.0000 0.1048 0.2500 1 Si Si1 4 0.0000 0.2503 0.7500 1 Si Si2 4 0.0000 0.4455 0.2500 1 ]
0.0
Ricci_MP
HfSi2
15.041
15.4196
15.6312
15.7783
mp-1070
0
865464291008060.6
1539711895496717.2
2082774509655578.0
2663501613009119.0
data_[Cd2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.3940] _cell_length_b [4.3940] _cell_length_c [7.1706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [CdSe] _chemical_formula_sum '[Cd2 Se2]' _cell_volume [119.8933] _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 0.3333 0.6667 1.0000 1 Se Se1 2 0.3333 0.6667 0.3759 1 ]
0.55999667414687
Ricci_MP
CdSe
14.9372
15.1874
15.3186
15.4255
mp-1070
1
43843877290655.31
122307362104728.05
241661263420786.25
491992695531036.5
data_[Cd2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.3940] _cell_length_b [4.3940] _cell_length_c [7.1706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [CdSe] _chemical_formula_sum '[Cd2 Se2]' _cell_volume [119.8933] _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 0.3333 0.6667 1.0000 1 Se Se1 2 0.3333 0.6667 0.3759 1 ]
0.55999667414687
Ricci_MP
CdSe
13.6419
14.0875
14.3832
14.692
mp-1072
0
251345336244260.97
688487207839994.2
1270968217525667.0
2293001028337562.0
data_[Nb10Ga26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8057] _cell_length_b [40.8022] _cell_length_c [3.7907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nb5Ga13] _chemical_formula_sum '[Nb10 Ga26]' _cell_volume [588.6310] _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 4 0.0000 0.1080 0.5000 1 Nb Nb1 4 0.0000 0.2839 0.0000 1 Nb Nb2 2 0.0000 0.5000 0.0000 1 Ga Ga3 4 0.0000 0.0546 0.0000 1 Ga Ga4 4 0.0000 0.1650 0.0000 1 Ga Ga5 4 0.0000 0.2282 0.5000 1 Ga Ga6 4 0.0000 0.3357 0.5000 1 Ga Ga7 4 0.0000 0.3881 0.0000 1 Ga Ga8 4 0.0000 0.4451 0.5000 1 Ga Ga9 2 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
Nb5Ga13
14.4003
14.8379
15.1041
15.3604
mp-1072
1
236662207490175.4
657674307785840.9
1231409054166866.2
2258067727652973.0
data_[Nb10Ga26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8057] _cell_length_b [40.8022] _cell_length_c [3.7907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nb5Ga13] _chemical_formula_sum '[Nb10 Ga26]' _cell_volume [588.6310] _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 4 0.0000 0.1080 0.5000 1 Nb Nb1 4 0.0000 0.2839 0.0000 1 Nb Nb2 2 0.0000 0.5000 0.0000 1 Ga Ga3 4 0.0000 0.0546 0.0000 1 Ga Ga4 4 0.0000 0.1650 0.0000 1 Ga Ga5 4 0.0000 0.2282 0.5000 1 Ga Ga6 4 0.0000 0.3357 0.5000 1 Ga Ga7 4 0.0000 0.3881 0.0000 1 Ga Ga8 4 0.0000 0.4451 0.5000 1 Ga Ga9 2 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
Nb5Ga13
14.3741
14.818
15.0904
15.3537
mp-1073
0
9429101146421.086
18475696829757.586
33719492411682.965
45488123334924.13
data_[Ca1Cd1] 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 [Pm-3m] _cell_length_a [3.8583] _cell_length_b [3.8583] _cell_length_c [3.8583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaCd] _chemical_formula_sum '[Ca1 Cd1]' _cell_volume [57.4350] _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 [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
CaCd
12.9745
13.2666
13.5279
13.6579
mp-1073
1
12341389391053.76
17334019416164.031
29859605217895.76
40469771579507.09
data_[Ca1Cd1] 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 [Pm-3m] _cell_length_a [3.8583] _cell_length_b [3.8583] _cell_length_c [3.8583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaCd] _chemical_formula_sum '[Ca1 Cd1]' _cell_volume [57.4350] _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 [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
CaCd
13.0914
13.2389
13.4751
13.6071
mp-1074
0
1040371061326267.0
1141290114343078.0
1131988768242679.0
1030528685436376.6
data_[Rb32Si32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [13.1872] _cell_length_b [13.1872] _cell_length_c [13.1872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [218] _chemical_formula_structural [RbSi] _chemical_formula_sum '[Rb32 Si32]' _cell_volume [2293.2628] _cell_formula_units_Z [32] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 24 0.0661 0.3373 0.1398 1 Rb Rb1 8 0.1661 0.1661 0.8339 1 Si Si2 24 0.0602 0.3145 0.4292 1 Si Si3 8 0.0653 0.0653 0.0653 1 ]
1.34999757037039
Ricci_MP
RbSi
15.0172
15.0574
15.0538
15.0131
mp-1074
1
1188121543848570.0
1189569249149002.5
1134743424064832.0
1053633261740901.6
data_[Rb32Si32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [13.1872] _cell_length_b [13.1872] _cell_length_c [13.1872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [218] _chemical_formula_structural [RbSi] _chemical_formula_sum '[Rb32 Si32]' _cell_volume [2293.2628] _cell_formula_units_Z [32] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 24 0.0661 0.3373 0.1398 1 Rb Rb1 8 0.1661 0.1661 0.8339 1 Si Si2 24 0.0602 0.3145 0.4292 1 Si Si3 8 0.0653 0.0653 0.0653 1 ]
1.34999757037039
Ricci_MP
RbSi
15.0749
15.0754
15.0549
15.0227
mp-1076
0
126911694165614.98
508481805442220.2
1079283545808472.6
2326109160455600.5
data_[K1B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2251] _cell_length_b [4.2251] _cell_length_c [4.2251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KB6] _chemical_formula_sum '[K1 B6]' _cell_volume [75.4265] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 B B1 6 0.0000 0.0000 0.3009 1 ]
0.0
Ricci_MP
KB6
14.1035
14.7063
15.0331
15.3666
mp-1076
1
145811864073736.84
470210569087977.2
1017218739384967.4
2244469524140092.0
data_[K1B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2251] _cell_length_b [4.2251] _cell_length_c [4.2251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KB6] _chemical_formula_sum '[K1 B6]' _cell_volume [75.4265] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 B B1 6 0.0000 0.0000 0.3009 1 ]
0.0
Ricci_MP
KB6
14.1638
14.6723
15.0074
15.3511
mp-1077
0
80959706195622.88
228334336740660.8
456216568683849.6
908798420005103.4
data_[B4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [2.8831] _cell_length_b [4.6668] _cell_length_c [4.0552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [B2Ru] _chemical_formula_sum '[B4 Ru2]' _cell_volume [54.5625] _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 [ B B0 4 0.0000 0.1961 0.6364 1 Ru Ru1 2 0.0000 0.0000 0.1517 1 ]
0.0
Ricci_MP
B2Ru
13.9083
14.3586
14.6592
14.9585
mp-1077
1
87071782977772.03
251478080446027.1
491964406557264.8
962533471114822.4
data_[B4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [2.8831] _cell_length_b [4.6668] _cell_length_c [4.0552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [B2Ru] _chemical_formula_sum '[B4 Ru2]' _cell_volume [54.5625] _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 [ B B0 4 0.0000 0.1961 0.6364 1 Ru Ru1 2 0.0000 0.0000 0.1517 1 ]
0.0
Ricci_MP
B2Ru
13.9399
14.4005
14.6919
14.9834
mp-1078
0
684838629807695.9
1127274547136109.8
1135207144676551.0
858563319364426.4
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 [P6_3/mmc] _cell_length_a [6.1060] _cell_length_b [6.1060] _cell_length_c [9.6300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CaCd2] _chemical_formula_sum '[Ca4 Cd8]' _cell_volume [310.9341] _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 0.3333 0.6667 0.0602 1 Cd Cd1 6 0.1709 0.3417 0.7500 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
CaCd2
14.8356
15.052
15.0551
14.9338
mp-1078
1
690183415125844.2
1170050224752318.0
1157082985591938.8
867268014214517.4
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 [P6_3/mmc] _cell_length_a [6.1060] _cell_length_b [6.1060] _cell_length_c [9.6300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CaCd2] _chemical_formula_sum '[Ca4 Cd8]' _cell_volume [310.9341] _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 0.3333 0.6667 0.0602 1 Cd Cd1 6 0.1709 0.3417 0.7500 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
CaCd2
14.839
15.0682
15.0634
14.9382
mp-1081
0
66433958336999.13
86284955269973.8
68059706910549.63
52023873391485.85
data_[V6S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6213] _cell_length_b [3.2480] _cell_length_c [5.8634] _cell_angle_alpha [90.0000] _cell_angle_beta [115.3471] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V3S4] _chemical_formula_sum '[V6 S8]' _cell_volume [217.2263] _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 [ V V0 4 0.2421 0.5000 0.6812 1 V V1 2 0.0000 0.0000 0.0000 1 S S2 4 0.1095 0.0000 0.4492 1 S S3 4 0.1407 0.5000 0.9809 1 ]
0.0
Ricci_MP
V3S4
13.8224
13.9359
13.8329
13.7162
mp-1081
1
43103924683742.68
55503474565237.72
44495846979515.84
38220423614303.95
data_[V6S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6213] _cell_length_b [3.2480] _cell_length_c [5.8634] _cell_angle_alpha [90.0000] _cell_angle_beta [115.3471] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V3S4] _chemical_formula_sum '[V6 S8]' _cell_volume [217.2263] _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 [ V V0 4 0.2421 0.5000 0.6812 1 V V1 2 0.0000 0.0000 0.0000 1 S S2 4 0.1095 0.0000 0.4492 1 S S3 4 0.1407 0.5000 0.9809 1 ]
0.0
Ricci_MP
V3S4
13.6345
13.7443
13.6483
13.5823
mp-1082
0
35266502589266.66
75522067422016.78
92256225323285.34
85514622527904.89
data_[V1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8393] _cell_length_b [3.8393] _cell_length_c [3.8393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [VIr3] _chemical_formula_sum '[V1 Ir3]' _cell_volume [56.5940] _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 [ V V0 1 0.0000 0.0000 0.0000 1 Ir Ir1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
VIr3
13.5474
13.8781
13.965
13.932
mp-1082
1
26562227503793.86
73090498866269.98
96116976067435.58
97260532811950.98
data_[V1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8393] _cell_length_b [3.8393] _cell_length_c [3.8393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [VIr3] _chemical_formula_sum '[V1 Ir3]' _cell_volume [56.5940] _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 [ V V0 1 0.0000 0.0000 0.0000 1 Ir Ir1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
VIr3
13.4243
13.8639
13.9828
13.9879
mp-1084
0
4075452313.9568696
74142756678280.95
133057345484553.84
189211972120216.28
data_[Zr4B48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4088] _cell_length_b [7.4088] _cell_length_c [7.4088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrB12] _chemical_formula_sum '[Zr4 B48]' _cell_volume [406.6734] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 B B1 48 0.0000 0.1695 0.3305 1 ]
0.0
Ricci_MP
ZrB12
9.6102
13.8701
14.124
14.2769
mp-1084
1
6131041272451.206
56828236150488.98
101017157782225.88
140885269179975.66
data_[Zr4B48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4088] _cell_length_b [7.4088] _cell_length_c [7.4088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrB12] _chemical_formula_sum '[Zr4 B48]' _cell_volume [406.6734] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 B B1 48 0.0000 0.1695 0.3305 1 ]
0.0
Ricci_MP
ZrB12
12.7875
13.7546
14.0044
14.1489
mp-1085
0
1417345629687055.5
1730857606691386.0
1393998682415595.8
809214790729173.1
data_[U8Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.5205] _cell_length_b [7.5205] _cell_length_c [7.5205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [UOs2] _chemical_formula_sum '[U8 Os16]' _cell_volume [425.3510] _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 Os Os1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
UOs2
15.1515
15.2383
15.1443
14.9081
mp-1085
1
1416214863873863.0
1749804387793319.0
1417948592503672.2
824331861821332.0
data_[U8Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.5205] _cell_length_b [7.5205] _cell_length_c [7.5205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [UOs2] _chemical_formula_sum '[U8 Os16]' _cell_volume [425.3510] _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 Os Os1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
UOs2
15.1511
15.243
15.1517
14.9161
mp-1086
0
110485400643724.08
238030453482012.72
459598841661287.3
946173045898472.6
data_[Ta4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.4821] _cell_length_b [4.4821] _cell_length_c [4.4821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaC] _chemical_formula_sum '[Ta4 C4]' _cell_volume [90.0404] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
TaC
14.0433
14.3766
14.6624
14.976
mp-1086
1
116647687540539.08
239830749414053.12
457461891504676.06
939721442258563.6
data_[Ta4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.4821] _cell_length_b [4.4821] _cell_length_c [4.4821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaC] _chemical_formula_sum '[Ta4 C4]' _cell_volume [90.0404] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
TaC
14.0669
14.3799
14.6604
14.973
mp-1087
0
1234711491642362.5
2043968957289786.8
2674968089894689.0
3387192488890962.0
data_[Sr4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0635] _cell_length_b [6.0635] _cell_length_c [6.0635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrS] _chemical_formula_sum '[Sr4 S4]' _cell_volume [222.9262] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 S S1 4 0.0000 0.0000 0.5000 1 ]
2.49699821714518
Ricci_MP
SrS
15.0916
15.3105
15.4273
15.5298
mp-1087
1
1052901954472542.0
2120291019423296.8
3097166078226656.0
4352862358854064.0
data_[Sr4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0635] _cell_length_b [6.0635] _cell_length_c [6.0635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrS] _chemical_formula_sum '[Sr4 S4]' _cell_volume [222.9262] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 S S1 4 0.0000 0.0000 0.5000 1 ]
2.49699821714518
Ricci_MP
SrS
15.0224
15.3264
15.491
15.6388
mp-1088
0
1457390064429.967
3542028564397.767
46747835931124.79
235375898026776.8
data_[Yb2Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3439] _cell_length_b [4.3439] _cell_length_c [10.7041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YbGa4] _chemical_formula_sum '[Yb2 Ga8]' _cell_volume [201.9852] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.3856 1 Ga Ga2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
YbGa4
12.1636
12.5493
13.6698
14.3718
mp-1088
1
2045299744338.716
28533544446021.844
153050608376607.25
487923112496627.5
data_[Yb2Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3439] _cell_length_b [4.3439] _cell_length_c [10.7041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YbGa4] _chemical_formula_sum '[Yb2 Ga8]' _cell_volume [201.9852] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.3856 1 Ga Ga2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
YbGa4
12.3108
13.4554
14.1848
14.6884
mp-1090
0
373055342919316.8
1015643599886685.0
1882152854004827.2
3237308953398114.0
data_[Fe2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.8042] _cell_length_b [3.8042] _cell_length_c [5.0345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [FeSe] _chemical_formula_sum '[Fe2 Se2]' _cell_volume [63.0993] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1 Se Se1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
FeSe
14.5718
15.0067
15.2747
15.5102
mp-1090
1
394730726278454.5
1053706018803771.0
1934963920453815.2
3299487854228734.5
data_[Fe2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.8042] _cell_length_b [3.8042] _cell_length_c [5.0345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [FeSe] _chemical_formula_sum '[Fe2 Se2]' _cell_volume [63.0993] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1 Se Se1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
FeSe
14.5963
15.0227
15.2867
15.5184
mp-1091
0
280188806255209.25
403595208193139.7
456022729234372.8
465525435152731.2
data_[Sm8Au48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4_2/ncm] _cell_length_a [10.5896] _cell_length_b [10.5896] _cell_length_c [9.9514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [138] _chemical_formula_structural [SmAu6] _chemical_formula_sum '[Sm8 Au48]' _cell_volume [1115.9409] _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 0.1753 0.3247 0.9604 1 Au Au1 16 0.0514 0.1264 0.3947 1 Au Au2 16 0.0689 0.2365 0.6713 1 Au Au3 8 0.1035 0.3965 0.4310 1 Au Au4 4 0.0000 0.5000 0.1867 1 Au Au5 4 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
SmAu6
14.4475
14.6059
14.659
14.6679
mp-1091
1
255325698243795.7
424174345372404.3
499984946517565.7
507190086911112.2
data_[Sm8Au48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4_2/ncm] _cell_length_a [10.5896] _cell_length_b [10.5896] _cell_length_c [9.9514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [138] _chemical_formula_structural [SmAu6] _chemical_formula_sum '[Sm8 Au48]' _cell_volume [1115.9409] _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 0.1753 0.3247 0.9604 1 Au Au1 16 0.0514 0.1264 0.3947 1 Au Au2 16 0.0689 0.2365 0.6713 1 Au Au3 8 0.1035 0.3965 0.4310 1 Au Au4 4 0.0000 0.5000 0.1867 1 Au Au5 4 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
SmAu6
14.4071
14.6275
14.699
14.7052
mp-1093
0
45208748819498.91
57819276319407.85
112112635976122.16
232059974040040.4
data_[Th4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0870] _cell_length_b [6.0870] _cell_length_c [6.0870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThGe] _chemical_formula_sum '[Th4 Ge4]' _cell_volume [225.5360] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.5000 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ThGe
13.6552
13.7621
14.0497
14.3656
mp-1093
1
4848617094946.14
13392681551098.977
725326050014.7064
24860611758182.57
data_[Th4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0870] _cell_length_b [6.0870] _cell_length_c [6.0870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThGe] _chemical_formula_sum '[Th4 Ge4]' _cell_volume [225.5360] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.5000 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ThGe
12.6856
13.1269
11.8605
13.3955
mp-1097
0
728826236540422.1
1769585612308552.8
3107632972850528.5
5161721896863968.0
data_[Ta4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2945] _cell_length_b [8.7179] _cell_length_c [3.1719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TaB] _chemical_formula_sum '[Ta4 B4]' _cell_volume [91.1022] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.1454 0.2500 1 B B1 4 0.0000 0.4404 0.2500 1 ]
0.0
Ricci_MP
TaB
14.8626
15.2479
15.4924
15.7128
mp-1097
1
671532313684739.6
1686656000723032.8
3006563448946996.0
5075271428784709.0
data_[Ta4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2945] _cell_length_b [8.7179] _cell_length_c [3.1719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TaB] _chemical_formula_sum '[Ta4 B4]' _cell_volume [91.1022] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.1454 0.2500 1 B B1 4 0.0000 0.4404 0.2500 1 ]
0.0
Ricci_MP
TaB
14.8271
15.227
15.4781
15.7055
mp-1098
0
57139023740038.04
125778585320235.98
118099634576709.92
27690352916044.94
data_[Yb16As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [8.8817] _cell_length_b [8.8817] _cell_length_c [8.8817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Yb4As3] _chemical_formula_sum '[Yb16 As12]' _cell_volume [700.6326] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 16 0.0719 0.4281 0.5719 1 As As1 12 0.0000 0.2500 0.8750 1 ]
0.0
Ricci_MP
Yb4As3
13.7569
14.0996
14.0722
13.4423
mp-1098
1
23492921657940.844
72649362190623.75
71604512266302.42
10702126314900.852
data_[Yb16As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [8.8817] _cell_length_b [8.8817] _cell_length_c [8.8817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Yb4As3] _chemical_formula_sum '[Yb16 As12]' _cell_volume [700.6326] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 16 0.0719 0.4281 0.5719 1 As As1 12 0.0000 0.2500 0.8750 1 ]
0.0
Ricci_MP
Yb4As3
13.3709
13.8612
13.8549
13.0295
mp-1099
0
131402288748293.88
314551831678352.06
581960445741162.5
1206074269397867.0
data_[Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3711] _cell_length_b [3.4969] _cell_length_c [5.8159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NiGe] _chemical_formula_sum '[Ni4 Ge4]' _cell_volume [109.2338] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0065 0.2500 0.1900 1 Ge Ge1 4 0.1894 0.2500 0.5888 1 ]
0.0
Ricci_MP
NiGe
14.1186
14.4977
14.7649
15.0814
mp-1099
1
118039765953688.36
290816292409074.94
553733666277710.3
1178631075208983.0
data_[Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3711] _cell_length_b [3.4969] _cell_length_c [5.8159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NiGe] _chemical_formula_sum '[Ni4 Ge4]' _cell_volume [109.2338] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0065 0.2500 0.1900 1 Ge Ge1 4 0.1894 0.2500 0.5888 1 ]
0.0
Ricci_MP
NiGe
14.072
14.4636
14.7433
15.0714
mp-1100
0
830532889313638.1
1240713497496818.8
1599249451806065.8
2064977557408839.2
data_[Yb2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8158] _cell_length_b [3.8158] _cell_length_c [6.4276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YbC2] _chemical_formula_sum '[Yb2 C4]' _cell_volume [93.5899] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.4019 1 ]
1.03439994036211
Ricci_MP
YbC2
14.9194
15.0937
15.2039
15.3149
mp-1100
1
702260421608984.9
1510490887320063.8
2311974765097164.5
3405840003058144.0
data_[Yb2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8158] _cell_length_b [3.8158] _cell_length_c [6.4276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YbC2] _chemical_formula_sum '[Yb2 C4]' _cell_volume [93.5899] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.4019 1 ]
1.03439994036211
Ricci_MP
YbC2
14.8465
15.1791
15.364
15.5322
mp-1101
0
1382922933538.3228
26354828796181.31
56938066456851.92
111280217481268.28
data_[Tm4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7509] _cell_length_b [5.7509] _cell_length_c [5.7509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmAs] _chemical_formula_sum '[Tm4 As4]' _cell_volume [190.2022] _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 [ Tm Tm0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TmAs
12.1408
13.4209
13.7554
14.0464
mp-1101
1
31533385201751.52
57860469019822.38
110049980152871.08
214652751812348.72
data_[Tm4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7509] _cell_length_b [5.7509] _cell_length_c [5.7509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmAs] _chemical_formula_sum '[Tm4 As4]' _cell_volume [190.2022] _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 [ Tm Tm0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TmAs
13.4988
13.7624
14.0416
14.3317