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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-2406
0
178957316302400.47
222078727394946.28
206424216956993.2
136721535624116.92
data_[Mg20Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.8068] _cell_length_b [8.8068] _cell_length_c [8.0558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Mg5Pd2] _chemical_formula_sum '[Mg20 Pd8]' _cell_volume [541.0990] _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 [ Mg Mg0 12 0.1926 0.3852 0.0616 1 Mg Mg1 6 0.0722 0.5361 0.7500 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 Pd Pd3 6 0.1238 0.2476 0.7500 1 Pd Pd4 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
Mg5Pd2
14.2527
14.3465
14.3148
14.1358
mp-2406
1
186435826254655.7
237742911768610.97
219405238731653.5
143323467168209.28
data_[Mg20Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.8068] _cell_length_b [8.8068] _cell_length_c [8.0558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Mg5Pd2] _chemical_formula_sum '[Mg20 Pd8]' _cell_volume [541.0990] _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 [ Mg Mg0 12 0.1926 0.3852 0.0616 1 Mg Mg1 6 0.0722 0.5361 0.7500 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 Pd Pd3 6 0.1238 0.2476 0.7500 1 Pd Pd4 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
Mg5Pd2
14.2705
14.3761
14.3412
14.1563
mp-2408
0
542064666093909.5
1368328113958933.0
2307658914576552.5
3529201353094374.0
data_[Ga6Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.4937] _cell_length_b [10.7003] _cell_length_c [4.0809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ga3Pd5] _chemical_formula_sum '[Ga6 Pd10]' _cell_volume [239.8918] _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 [ Ga Ga0 4 0.1619 0.3541 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0829 0.7658 0.5000 1 Pd Pd3 4 0.1918 0.1042 0.0000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Ga3Pd5
14.7341
15.1362
15.3632
15.5477
mp-2408
1
530966061184209.8
1386660833361049.2
2353854298943862.5
3620495875477429.0
data_[Ga6Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.4937] _cell_length_b [10.7003] _cell_length_c [4.0809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ga3Pd5] _chemical_formula_sum '[Ga6 Pd10]' _cell_volume [239.8918] _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 [ Ga Ga0 4 0.1619 0.3541 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0829 0.7658 0.5000 1 Pd Pd3 4 0.1918 0.1042 0.0000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Ga3Pd5
14.7251
15.142
15.3718
15.5588
mp-2409
0
457412275790888.2
1158943671407893.2
1981769863941796.8
3237718138132348.0
data_[Ni20Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9673] _cell_length_b [5.4167] _cell_length_c [6.1428] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9020] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ni5Sb2] _chemical_formula_sum '[Ni20 Sb8]' _cell_volume [381.3056] _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 8 0.2290 0.2473 0.2586 1 Ni Ni1 4 0.0000 0.2480 0.0000 1 Ni Ni2 4 0.1018 0.0000 0.4053 1 Ni Ni3 4 0.1278 0.5000 0.8505 1 Sb Sb4 4 0.1028 0.5000 0.4026 1 Sb Sb5 4 0.1269 0.0000 0.8494 1 ]
0.0
Ricci_MP
Ni5Sb2
14.6603
15.0641
15.2971
15.5102
mp-2409
1
458686221798596.25
1142652987986630.8
1951434108446762.8
3191764464552073.0
data_[Ni20Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9673] _cell_length_b [5.4167] _cell_length_c [6.1428] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9020] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ni5Sb2] _chemical_formula_sum '[Ni20 Sb8]' _cell_volume [381.3056] _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 8 0.2290 0.2473 0.2586 1 Ni Ni1 4 0.0000 0.2480 0.0000 1 Ni Ni2 4 0.1018 0.0000 0.4053 1 Ni Ni3 4 0.1278 0.5000 0.8505 1 Sb Sb4 4 0.1028 0.5000 0.4026 1 Sb Sb5 4 0.1269 0.0000 0.8494 1 ]
0.0
Ricci_MP
Ni5Sb2
14.6615
15.0579
15.2904
15.504
mp-2410
0
19426322225415.164
32307580916204.0
53177938225740.91
116012484424576.56
data_[Sr1Ag5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.7673] _cell_length_b [5.7673] _cell_length_c [4.6922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [SrAg5] _chemical_formula_sum '[Sr1 Ag5]' _cell_volume [135.1642] _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 [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ag Ag1 3 0.0000 0.5000 0.5000 1 Ag Ag2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
SrAg5
13.2884
13.5093
13.7257
14.0645
mp-2410
1
54037884983071.21
36868460965244.37
51939607810219.26
109068072102165.42
data_[Sr1Ag5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.7673] _cell_length_b [5.7673] _cell_length_c [4.6922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [SrAg5] _chemical_formula_sum '[Sr1 Ag5]' _cell_volume [135.1642] _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 [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ag Ag1 3 0.0000 0.5000 0.5000 1 Ag Ag2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
SrAg5
13.7327
13.5667
13.7155
14.0377
mp-2412
0
922118981678152.6
1556184530114037.2
1925965443397208.0
2077221230268350.5
data_[Li4P20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.5121] _cell_length_b [6.6867] _cell_length_c [6.5971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [LiP5] _chemical_formula_sum '[Li4 P20]' _cell_volume [463.7200] _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 [ Li Li0 4 0.0781 0.4571 0.0554 1 P P1 4 0.0844 0.9147 0.4252 1 P P2 4 0.0927 0.9011 0.9096 1 P P3 4 0.1293 0.3886 0.6848 1 P P4 4 0.1915 0.0539 0.1669 1 P P5 4 0.1928 0.0772 0.6670 1 ]
1.20829428891944
Ricci_MP
LiP5
14.9648
15.1921
15.2846
15.3175
mp-2412
1
912093116852446.0
1790123075917615.2
2497957707057608.5
3015664468596679.5
data_[Li4P20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.5121] _cell_length_b [6.6867] _cell_length_c [6.5971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [LiP5] _chemical_formula_sum '[Li4 P20]' _cell_volume [463.7200] _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 [ Li Li0 4 0.0781 0.4571 0.0554 1 P P1 4 0.0844 0.9147 0.4252 1 P P2 4 0.0927 0.9011 0.9096 1 P P3 4 0.1293 0.3886 0.6848 1 P P4 4 0.1915 0.0539 0.1669 1 P P5 4 0.1928 0.0772 0.6670 1 ]
1.20829428891944
Ricci_MP
LiP5
14.96
15.2529
15.3976
15.4794
mp-2414
0
108967435249139.44
76369474867147.95
57297703349782.73
41528211491422.734
data_[S12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [11.3622] _cell_length_b [12.9213] _cell_length_c [5.5083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [SO3] _chemical_formula_sum '[S12 O36]' _cell_volume [808.6991] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ S S0 4 0.1336 0.0815 0.2005 1 S S1 4 0.1431 0.6467 0.4982 1 S S2 4 0.1963 0.4285 0.5406 1 O O3 4 0.0155 0.1004 0.1309 1 O O4 4 0.0876 0.6492 0.7289 1 O O5 4 0.1146 0.7109 0.2987 1 O O6 4 0.1411 0.5274 0.3878 1 O O7 4 0.1427 0.4208 0.7728 1 O O8 4 0.1668 0.9703 0.0674 1 O O9 4 0.1760 0.0827 0.4428 1 O O10 4 0.2031 0.3474 0.3685 1 O O11 4 0.2123 0.1590 0.0272 1 ]
5.144801923642481
Ricci_MP
SO3
14.0373
13.8829
13.7581
13.6183
mp-2414
1
414095512702008.8
726479608092775.4
939106205393720.4
1082803718098776.4
data_[S12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [11.3622] _cell_length_b [12.9213] _cell_length_c [5.5083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [SO3] _chemical_formula_sum '[S12 O36]' _cell_volume [808.6991] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ S S0 4 0.1336 0.0815 0.2005 1 S S1 4 0.1431 0.6467 0.4982 1 S S2 4 0.1963 0.4285 0.5406 1 O O3 4 0.0155 0.1004 0.1309 1 O O4 4 0.0876 0.6492 0.7289 1 O O5 4 0.1146 0.7109 0.2987 1 O O6 4 0.1411 0.5274 0.3878 1 O O7 4 0.1427 0.4208 0.7728 1 O O8 4 0.1668 0.9703 0.0674 1 O O9 4 0.1760 0.0827 0.4428 1 O O10 4 0.2031 0.3474 0.3685 1 O O11 4 0.2123 0.1590 0.0272 1 ]
5.144801923642481
Ricci_MP
SO3
14.6171
14.8612
14.9727
15.0345
mp-2415
0
1308070660326807.0
2733606237018852.5
3755733888731037.5
3977023975974625.5
data_[Dy1Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7783] _cell_length_b [4.7783] _cell_length_c [4.7783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [DyTl3] _chemical_formula_sum '[Dy1 Tl3]' _cell_volume [109.0983] _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 [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Tl Tl1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
DyTl3
15.1166
15.4367
15.5747
15.5996
mp-2415
1
1362289306750856.8
2724830486809693.0
3674796237600550.5
3792381314158312.0
data_[Dy1Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7783] _cell_length_b [4.7783] _cell_length_c [4.7783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [DyTl3] _chemical_formula_sum '[Dy1 Tl3]' _cell_volume [109.0983] _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 [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Tl Tl1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
DyTl3
15.1343
15.4353
15.5652
15.5789
mp-2416
0
617568743956125.1
634499828294546.9
609016222058953.1
567006262967102.4
data_[Y4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3287] _cell_length_b [6.9564] _cell_length_c [4.6070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YF3] _chemical_formula_sum '[Y4 F12]' _cell_volume [202.8204] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1338 0.7500 0.5483 1 F F1 8 0.1629 0.0635 0.3621 1 F F2 4 0.0290 0.2500 0.8905 1 ]
7.53379815824732
Ricci_MP
YF3
14.7907
14.8024
14.7846
14.7536
mp-2416
1
843060748666403.4
880091176650714.1
801585758516440.1
681827375328664.6
data_[Y4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3287] _cell_length_b [6.9564] _cell_length_c [4.6070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YF3] _chemical_formula_sum '[Y4 F12]' _cell_volume [202.8204] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1338 0.7500 0.5483 1 F F1 8 0.1629 0.0635 0.3621 1 F F2 4 0.0290 0.2500 0.8905 1 ]
7.53379815824732
Ricci_MP
YF3
14.9259
14.9445
14.9039
14.8337
mp-2417
0
485675637574.6364
3261534432180.037
11451035832628.686
52864328189706.5
data_[Dy1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0577] _cell_length_b [4.0577] _cell_length_c [4.0577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [DyIr3] _chemical_formula_sum '[Dy1 Ir3]' _cell_volume [66.8115] _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 [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Ir Ir1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
DyIr3
11.6863
12.5134
13.0588
13.7232
mp-2417
1
10950882299.51962
2237543313552.907
9748077884154.088
49175223232177.6
data_[Dy1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0577] _cell_length_b [4.0577] _cell_length_c [4.0577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [DyIr3] _chemical_formula_sum '[Dy1 Ir3]' _cell_volume [66.8115] _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 [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Ir Ir1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
DyIr3
10.0394
12.3498
12.9889
13.6917
mp-2418
0
925874579765091.6
1488952110340491.2
1883973262752348.8
1782156371200088.2
data_[Pd4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.7944] _cell_length_b [5.9454] _cell_length_c [8.5851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [PdSe2] _chemical_formula_sum '[Pd4 Se8]' _cell_volume [295.7576] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 4 0.0000 0.0000 0.0000 1 Se Se1 8 0.1113 0.1194 0.4141 1 ]
0.4610016596641901
Ricci_MP
PdSe2
14.9666
15.1729
15.2751
15.2509
mp-2418
1
835568058426513.5
1685621782162531.0
2356441581750757.0
2540459610694342.5
data_[Pd4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.7944] _cell_length_b [5.9454] _cell_length_c [8.5851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [PdSe2] _chemical_formula_sum '[Pd4 Se8]' _cell_volume [295.7576] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 4 0.0000 0.0000 0.0000 1 Se Se1 8 0.1113 0.1194 0.4141 1 ]
0.4610016596641901
Ricci_MP
PdSe2
14.922
15.2268
15.3723
15.4049
mp-2420
0
322416379920434.4
685169762291242.1
1059873152045515.4
1405638133852921.0
data_[P4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7577] _cell_length_b [3.2663] _cell_length_c [6.2692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PW] _chemical_formula_sum '[P4 W4]' _cell_volume [117.9018] _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 [ P P0 4 0.1835 0.2500 0.5655 1 W W1 4 0.0138 0.2500 0.1882 1 ]
0.0
Ricci_MP
PW
14.5084
14.8358
15.0253
15.1479
mp-2420
1
274094506892453.25
627003523195787.2
1011751118423234.4
1388660998812674.2
data_[P4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7577] _cell_length_b [3.2663] _cell_length_c [6.2692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PW] _chemical_formula_sum '[P4 W4]' _cell_volume [117.9018] _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 [ P P0 4 0.1835 0.2500 0.5655 1 W W1 4 0.0138 0.2500 0.1882 1 ]
0.0
Ricci_MP
PW
14.4379
14.7973
15.0051
15.1426
mp-2423
0
312931709424951.25
720018579267144.8
1258953060861694.5
2040106229915320.8
data_[U4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4592] _cell_length_b [5.4592] _cell_length_c [5.4592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [US] _chemical_formula_sum '[U4 S4]' _cell_volume [162.7043] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0000 0.0000 0.5000 1 S S1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
US
14.4954
14.8573
15.1
15.3097
mp-2423
1
324644442668896.25
742020141534709.8
1287710523836048.8
2069941584410756.8
data_[U4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4592] _cell_length_b [5.4592] _cell_length_c [5.4592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [US] _chemical_formula_sum '[U4 S4]' _cell_volume [162.7043] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0000 0.0000 0.5000 1 S S1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
US
14.5114
14.8704
15.1098
15.316
mp-2424
0
55792261728772.97
175542853364868.4
394733315732989.06
815734957641944.6
data_[La1Zn5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.4617] _cell_length_b [5.4617] _cell_length_c [4.2987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [LaZn5] _chemical_formula_sum '[La1 Zn5]' _cell_volume [111.0517] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Zn Zn1 3 0.0000 0.5000 0.5000 1 Zn Zn2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
LaZn5
13.7466
14.2444
14.5963
14.9115
mp-2424
1
62813147727243.07
199032806404504.1
418596703062797.06
832967047250700.4
data_[La1Zn5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.4617] _cell_length_b [5.4617] _cell_length_c [4.2987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [LaZn5] _chemical_formula_sum '[La1 Zn5]' _cell_volume [111.0517] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Zn Zn1 3 0.0000 0.5000 0.5000 1 Zn Zn2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
LaZn5
13.7981
14.2989
14.6218
14.9206
mp-2426
0
148121654519312.88
339673615088128.94
630650712377614.4
1237488971015283.0
data_[Li1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.1920] _cell_length_b [3.1920] _cell_length_c [3.1920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiAg] _chemical_formula_sum '[Li1 Ag1]' _cell_volume [32.5235] _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 [ Li Li0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
LiAg
14.1706
14.5311
14.7998
15.0925
mp-2426
1
75405137311614.66
314092544150441.8
626225212016337.6
1237939497697414.5
data_[Li1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.1920] _cell_length_b [3.1920] _cell_length_c [3.1920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiAg] _chemical_formula_sum '[Li1 Ag1]' _cell_volume [32.5235] _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 [ Li Li0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
LiAg
13.8774
14.4971
14.7967
15.0927
mp-2430
0
749203613349694.5
1836933512866544.8
2673324428488997.0
3037300026950781.0
data_[Zr4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8487] _cell_length_b [15.1708] _cell_length_c [3.8166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ZrGe2] _chemical_formula_sum '[Zr4 Ge8]' _cell_volume [222.8413] _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 0.1043 0.2500 1 Ge Ge1 4 0.0000 0.2504 0.7500 1 Ge Ge2 4 0.0000 0.4406 0.2500 1 ]
0.0
Ricci_MP
ZrGe2
14.8746
15.2641
15.4271
15.4825
mp-2430
1
862732755351240.4
2218618851063487.2
3259990545701533.0
3705145856887353.5
data_[Zr4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8487] _cell_length_b [15.1708] _cell_length_c [3.8166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ZrGe2] _chemical_formula_sum '[Zr4 Ge8]' _cell_volume [222.8413] _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 0.1043 0.2500 1 Ge Ge1 4 0.0000 0.2504 0.7500 1 Ge Ge2 4 0.0000 0.4406 0.2500 1 ]
0.0
Ricci_MP
ZrGe2
14.9359
15.3461
15.5132
15.5688
mp-2431
0
1226797359569761.5
2462611935624394.0
3667782509511262.5
4341109908570132.0
data_[Er1Tl3] 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 [Pm-3m] _cell_length_a [4.7653] _cell_length_b [4.7653] _cell_length_c [4.7653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ErTl3] _chemical_formula_sum '[Er1 Tl3]' _cell_volume [108.2105] _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 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ErTl3
15.0888
15.3914
15.5644
15.6376
mp-2431
1
1342138755831477.2
2499981536506670.5
3645733769365321.5
4214646629924641.5
data_[Er1Tl3] 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 [Pm-3m] _cell_length_a [4.7653] _cell_length_b [4.7653] _cell_length_c [4.7653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ErTl3] _chemical_formula_sum '[Er1 Tl3]' _cell_volume [108.2105] _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 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ErTl3
15.1278
15.3979
15.5618
15.6248
mp-2432
0
117397768944905.77
200839270058041.2
253569030926510.84
334805278605704.56
data_[Ca4Mg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.2646] _cell_length_b [6.2646] _cell_length_c [10.0074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CaMg2] _chemical_formula_sum '[Ca4 Mg8]' _cell_volume [340.1295] _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 0.4380 1 Mg Mg1 6 0.1689 0.3378 0.7500 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
CaMg2
14.0697
14.3028
14.4041
14.5248
mp-2432
1
79777277440251.3
165738214333331.34
238094644262568.03
342912082072896.0
data_[Ca4Mg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.2646] _cell_length_b [6.2646] _cell_length_c [10.0074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CaMg2] _chemical_formula_sum '[Ca4 Mg8]' _cell_volume [340.1295] _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 0.4380 1 Mg Mg1 6 0.1689 0.3378 0.7500 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
CaMg2
13.9019
14.2194
14.3767
14.5352
mp-2435
0
247426321136454.53
435450641218471.8
678088635879315.6
1115209392814946.6
data_[Ho1Co5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.9068] _cell_length_b [4.9068] _cell_length_c [3.9488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [HoCo5] _chemical_formula_sum '[Ho1 Co5]' _cell_volume [82.3373] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Co Co1 3 0.0000 0.5000 0.5000 1 Co Co2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
HoCo5
14.3934
14.6389
14.8313
15.0474
mp-2435
1
240389741075376.88
426513891010249.94
667705855144438.6
1104288334100788.8
data_[Ho1Co5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.9068] _cell_length_b [4.9068] _cell_length_c [3.9488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [HoCo5] _chemical_formula_sum '[Ho1 Co5]' _cell_volume [82.3373] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Co Co1 3 0.0000 0.5000 0.5000 1 Co Co2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
HoCo5
14.3809
14.6299
14.8246
15.0431
mp-2439
0
9291594811724.896
28832113539674.84
18780338819894.42
1257915354730.5632
data_[Zr4Ni20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6938] _cell_length_b [6.6938] _cell_length_c [6.6938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrNi5] _chemical_formula_sum '[Zr4 Ni20]' _cell_volume [299.9277] _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 Ni Ni1 16 0.1240 0.1240 0.6240 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
ZrNi5
12.9681
13.4599
13.2737
12.0997
mp-2439
1
6139655801410.356
22244565452398.41
13867788224415.11
412703426359.7749
data_[Zr4Ni20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6938] _cell_length_b [6.6938] _cell_length_c [6.6938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrNi5] _chemical_formula_sum '[Zr4 Ni20]' _cell_volume [299.9277] _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 Ni Ni1 16 0.1240 0.1240 0.6240 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
ZrNi5
12.7881
13.3472
13.142
11.6156
mp-2441
0
1678407368788737.8
2410870954786811.5
2525549853557817.0
1908026940760071.2
data_[Cd24P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [8.8795] _cell_length_b [8.8795] _cell_length_c [12.4833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Cd3P2] _chemical_formula_sum '[Cd24 P16]' _cell_volume [984.2407] _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 [ Cd Cd0 8 0.0000 0.2144 0.3987 1 Cd Cd1 8 0.0000 0.2436 0.8495 1 Cd Cd2 8 0.0000 0.2895 0.1169 1 P P3 8 0.2425 0.2425 0.0000 1 P P4 4 0.0000 0.0000 0.2573 1 P P5 4 0.0000 0.5000 0.2585 1 ]
0.0
Ricci_MP
Cd3P2
15.2249
15.3822
15.4024
15.2806
mp-2441
1
134279252104066.52
449600988782943.5
989422600076455.4
2018959750148240.0
data_[Cd24P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [8.8795] _cell_length_b [8.8795] _cell_length_c [12.4833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Cd3P2] _chemical_formula_sum '[Cd24 P16]' _cell_volume [984.2407] _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 [ Cd Cd0 8 0.0000 0.2144 0.3987 1 Cd Cd1 8 0.0000 0.2436 0.8495 1 Cd Cd2 8 0.0000 0.2895 0.1169 1 P P3 8 0.2425 0.2425 0.0000 1 P P4 4 0.0000 0.0000 0.2573 1 P P5 4 0.0000 0.5000 0.2585 1 ]
0.0
Ricci_MP
Cd3P2
14.128
14.6528
14.9954
15.3051
mp-2442
0
109501273761738.84
212430686328157.84
399640920650229.2
796691975459001.5
data_[Er1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5754] _cell_length_b [3.5754] _cell_length_c [3.5754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ErAu] _chemical_formula_sum '[Er1 Au1]' _cell_volume [45.7044] _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 0.5000 0.5000 0.5000 1 Au Au1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ErAu
14.0394
14.3272
14.6017
14.9013
mp-2442
1
149452004042604.88
207996896173247.4
385146399683070.56
767610691048350.6
data_[Er1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5754] _cell_length_b [3.5754] _cell_length_c [3.5754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ErAu] _chemical_formula_sum '[Er1 Au1]' _cell_volume [45.7044] _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 0.5000 0.5000 0.5000 1 Au Au1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ErAu
14.1745
14.3181
14.5856
14.8851
mp-2444
0
45926388082784.58
127041897738150.8
270283146309241.28
598015003288062.4
data_[Ga1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.0428] _cell_length_b [3.0428] _cell_length_c [3.0428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GaRh] _chemical_formula_sum '[Ga1 Rh1]' _cell_volume [28.1716] _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 [ Ga Ga0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
GaRh
13.6621
14.1039
14.4318
14.7767
mp-2444
1
40655844222882.695
126293154886115.2
274478933637481.38
609983893633628.4
data_[Ga1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.0428] _cell_length_b [3.0428] _cell_length_c [3.0428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GaRh] _chemical_formula_sum '[Ga1 Rh1]' _cell_volume [28.1716] _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 [ Ga Ga0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
GaRh
13.6091
14.1014
14.4385
14.7853
mp-2447
0
645096728930140.0
759384720304743.0
736016275288732.2
648989204979579.6
data_[P16Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.5579] _cell_length_b [6.9396] _cell_length_c [11.8135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [P4Se5] _chemical_formula_sum '[P16 Se20]' _cell_volume [1111.4897] _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 [ P P0 4 0.0619 0.5101 0.9716 1 P P1 4 0.0989 0.5997 0.1503 1 P P2 4 0.1103 0.2077 0.0201 1 P P3 4 0.1852 0.0399 0.4885 1 Se Se4 4 0.0159 0.8143 0.2382 1 Se Se5 4 0.0707 0.2865 0.2060 1 Se Se6 4 0.1861 0.6346 0.8717 1 Se Se7 4 0.2213 0.7192 0.5005 1 Se Se8 4 0.2358 0.1710 0.6570 1 ]
1.8261967879203904
Ricci_MP
P4Se5
14.8096
14.8805
14.8669
14.8122
mp-2447
1
426801979351935.6
389724665404161.6
346595193240592.56
304486871937641.44
data_[P16Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.5579] _cell_length_b [6.9396] _cell_length_c [11.8135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [P4Se5] _chemical_formula_sum '[P16 Se20]' _cell_volume [1111.4897] _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 [ P P0 4 0.0619 0.5101 0.9716 1 P P1 4 0.0989 0.5997 0.1503 1 P P2 4 0.1103 0.2077 0.0201 1 P P3 4 0.1852 0.0399 0.4885 1 Se Se4 4 0.0159 0.8143 0.2382 1 Se Se5 4 0.0707 0.2865 0.2060 1 Se Se6 4 0.1861 0.6346 0.8717 1 Se Se7 4 0.2213 0.7192 0.5005 1 Se Se8 4 0.2358 0.1710 0.6570 1 ]
1.8261967879203904
Ricci_MP
P4Se5
14.6302
14.5908
14.5398
14.4836
mp-2449
0
31545347902107.105
208381488925209.6
493910583867196.3
1250806299361548.8
data_[Nb1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9107] _cell_length_b [3.9107] _cell_length_c [3.9107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbRh3] _chemical_formula_sum '[Nb1 Rh3]' _cell_volume [59.8078] _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 [ Nb Nb0 1 0.0000 0.0000 0.0000 1 Rh Rh1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
NbRh3
13.4989
14.3189
14.6936
15.0972
mp-2449
1
34907283287446.324
209105018476529.6
497638477490531.1
1266789159632839.0
data_[Nb1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9107] _cell_length_b [3.9107] _cell_length_c [3.9107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbRh3] _chemical_formula_sum '[Nb1 Rh3]' _cell_volume [59.8078] _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 [ Nb Nb0 1 0.0000 0.0000 0.0000 1 Rh Rh1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
NbRh3
13.5429
14.3204
14.6969
15.1027
mp-2450
0
697012717393459.1
1460781696256125.8
2376973324992023.5
3840695021393646.5
data_[Ca4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.8254] _cell_length_b [11.6009] _cell_length_c [4.3883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaSn] _chemical_formula_sum '[Ca4 Sn4]' _cell_volume [245.6519] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.1345 0.2500 1 Sn Sn1 4 0.0000 0.4148 0.2500 1 ]
0.0
Ricci_MP
CaSn
14.8432
15.1646
15.376
15.5844
mp-2450
1
727161331179678.0
1506720778125988.8
2429584438734662.0
3901116732027934.5
data_[Ca4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.8254] _cell_length_b [11.6009] _cell_length_c [4.3883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaSn] _chemical_formula_sum '[Ca4 Sn4]' _cell_volume [245.6519] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.1345 0.2500 1 Sn Sn1 4 0.0000 0.4148 0.2500 1 ]
0.0
Ricci_MP
CaSn
14.8616
15.178
15.3855
15.5912
mp-2451
0
141581131368736.97
314618651518672.94
501561740450276.06
812717730959067.4
data_[Y9Al27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.1988] _cell_length_b [6.1988] _cell_length_c [21.1894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YAl3] _chemical_formula_sum '[Y9 Al27]' _cell_volume [705.1146] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.2181 1 Y Y1 3 0.0000 0.0000 0.0000 1 Al Al2 18 0.0404 0.5202 0.2230 1 Al Al3 9 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
YAl3
14.151
14.4978
14.7003
14.9099
mp-2451
1
169987760894282.78
352315275553492.1
545541146169366.8
866355030699331.5
data_[Y9Al27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.1988] _cell_length_b [6.1988] _cell_length_c [21.1894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YAl3] _chemical_formula_sum '[Y9 Al27]' _cell_volume [705.1146] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.2181 1 Y Y1 3 0.0000 0.0000 0.0000 1 Al Al2 18 0.0404 0.5202 0.2230 1 Al Al3 9 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
YAl3
14.2304
14.5469
14.7368
14.9377
mp-2452
0
349717822788478.75
262893965906668.62
220256621847187.25
187386747065098.97
data_[P16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [8.1669] _cell_length_b [16.5876] _cell_length_c [5.5497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [P2O5] _chemical_formula_sum '[P16 O40]' _cell_volume [751.8116] _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 [ P P0 16 0.0768 0.4239 0.8977 1 O O1 16 0.0792 0.1345 0.4260 1 O O2 16 0.0834 0.1916 0.8686 1 O O3 8 0.0000 0.0000 0.2593 1 ]
4.90890643696014
Ricci_MP
P2O5
14.5437
14.4198
14.3429
14.2727
mp-2452
1
295084643266420.4
687277537360403.9
1105840964710974.0
1694335641142764.8
data_[P16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [8.1669] _cell_length_b [16.5876] _cell_length_c [5.5497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [P2O5] _chemical_formula_sum '[P16 O40]' _cell_volume [751.8116] _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 [ P P0 16 0.0768 0.4239 0.8977 1 O O1 16 0.0792 0.1345 0.4260 1 O O2 16 0.0834 0.1916 0.8686 1 O O3 8 0.0000 0.0000 0.2593 1 ]
4.90890643696014
Ricci_MP
P2O5
14.4699
14.8371
15.0437
15.229
mp-2454
0
59311484207500.75
42605520560635.85
17925667249909.03
6171665396074.567
data_[Ti4Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7831] _cell_length_b [4.7831] _cell_length_c [7.7702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TiFe2] _chemical_formula_sum '[Ti4 Fe8]' _cell_volume [153.9496] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.3333 0.6667 0.4376 1 Fe Fe1 6 0.1694 0.3388 0.7500 1 Fe Fe2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TiFe2
13.7731
13.6295
13.2535
12.7904
mp-2454
1
62956063012822.66
47141707137456.2
20619959703333.234
6896367971561.792
data_[Ti4Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7831] _cell_length_b [4.7831] _cell_length_c [7.7702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TiFe2] _chemical_formula_sum '[Ti4 Fe8]' _cell_volume [153.9496] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.3333 0.6667 0.4376 1 Fe Fe1 6 0.1694 0.3388 0.7500 1 Fe Fe2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TiFe2
13.799
13.6734
13.3143
12.8386
mp-2455
0
1604540948360620.8
2654258180772589.0
3336554370139016.0
2810406608040492.5
data_[As4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.4779] _cell_length_b [6.2598] _cell_length_c [3.0531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [As2Os] _chemical_formula_sum '[As4 Os2]' _cell_volume [104.6904] _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 [ As As0 4 0.1710 0.3651 0.0000 1 Os Os1 2 0.0000 0.0000 0.0000 1 ]
0.6307054551070801
Ricci_MP
As2Os
15.2054
15.4239
15.5233
15.4488
mp-2455
1
2028077824400747.2
3764439377450554.5
4998857476899787.0
5801199395111891.0
data_[As4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.4779] _cell_length_b [6.2598] _cell_length_c [3.0531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [As2Os] _chemical_formula_sum '[As4 Os2]' _cell_volume [104.6904] _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 [ As As0 4 0.1710 0.3651 0.0000 1 Os Os1 2 0.0000 0.0000 0.0000 1 ]
0.6307054551070801
Ricci_MP
As2Os
15.3071
15.5757
15.6989
15.7635
mp-2457
0
863861490086567.9
935333479524615.0
874573100118108.5
784481982610249.0
data_[Tb12O18] 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 [C2/m] _cell_length_a [14.1349] _cell_length_b [3.5349] _cell_length_c [8.7174] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3244] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2O3] _chemical_formula_sum '[Tb12 O18]' _cell_volume [428.5114] _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 [ Tb Tb0 4 0.0324 0.0000 0.8133 1 Tb Tb1 4 0.1350 0.5000 0.4881 1 Tb Tb2 4 0.1912 0.5000 0.1373 1 O O3 4 0.0287 0.5000 0.6567 1 O O4 4 0.1280 0.0000 0.2825 1 O O5 4 0.1749 0.0000 0.9702 1 O O6 4 0.2058 0.0000 0.6234 1 O O7 2 0.0000 0.5000 0.0000 1 ]
3.9461948873772
Ricci_MP
Tb2O3
14.9364
14.971
14.9418
14.8946
mp-2457
1
410120966349649.8
817175945506353.6
1138288303424547.0
1426304273612369.0
data_[Tb12O18] 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 [C2/m] _cell_length_a [14.1349] _cell_length_b [3.5349] _cell_length_c [8.7174] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3244] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2O3] _chemical_formula_sum '[Tb12 O18]' _cell_volume [428.5114] _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 [ Tb Tb0 4 0.0324 0.0000 0.8133 1 Tb Tb1 4 0.1350 0.5000 0.4881 1 Tb Tb2 4 0.1912 0.5000 0.1373 1 O O3 4 0.0287 0.5000 0.6567 1 O O4 4 0.1280 0.0000 0.2825 1 O O5 4 0.1749 0.0000 0.9702 1 O O6 4 0.2058 0.0000 0.6234 1 O O7 2 0.0000 0.5000 0.0000 1 ]
3.9461948873772
Ricci_MP
Tb2O3
14.6129
14.9123
15.0563
15.1542
mp-2460
0
843973492318044.6
1094988838606447.6
1101533650590702.6
1014254990384884.0
data_[Er12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9475] _cell_length_b [3.4604] _cell_length_c [8.5652] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3787] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er2O3] _chemical_formula_sum '[Er12 O18]' _cell_volume [406.6319] _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 [ Er Er0 4 0.0321 0.5000 0.8140 1 Er Er1 4 0.1351 0.0000 0.4876 1 Er Er2 4 0.1914 0.0000 0.1372 1 O O3 4 0.0297 0.0000 0.6571 1 O O4 4 0.1276 0.5000 0.2815 1 O O5 4 0.1746 0.5000 0.9690 1 O O6 4 0.2070 0.5000 0.6226 1 O O7 2 0.0000 0.0000 0.0000 1 ]
4.11210269477162
Ricci_MP
Er2O3
14.9263
15.0394
15.042
15.0061
mp-2460
1
453856906241819.8
905852250746852.0
1229594607395419.8
1508437556089044.8
data_[Er12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9475] _cell_length_b [3.4604] _cell_length_c [8.5652] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3787] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er2O3] _chemical_formula_sum '[Er12 O18]' _cell_volume [406.6319] _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 [ Er Er0 4 0.0321 0.5000 0.8140 1 Er Er1 4 0.1351 0.0000 0.4876 1 Er Er2 4 0.1914 0.0000 0.1372 1 O O3 4 0.0297 0.0000 0.6571 1 O O4 4 0.1276 0.5000 0.2815 1 O O5 4 0.1746 0.5000 0.9690 1 O O6 4 0.2070 0.5000 0.6226 1 O O7 2 0.0000 0.0000 0.0000 1 ]
4.11210269477162
Ricci_MP
Er2O3
14.6569
14.9571
15.0898
15.1785
mp-2461
0
353788777028924.06
818680478399834.1
1238098096786981.8
1702791282345304.8
data_[Ca2Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2141] _cell_length_b [6.1839] _cell_length_c [6.1780] _cell_angle_alpha [90.0000] _cell_angle_beta [119.1040] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaGa4] _chemical_formula_sum '[Ca2 Ga8]' _cell_volume [207.4265] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.2350 0.5000 1 Ga Ga2 4 0.0980 0.5000 0.2299 1 ]
0.0
Ricci_MP
CaGa4
14.5487
14.9131
15.0928
15.2312
mp-2461
1
649145056284236.6
1274127911416811.2
1890356538362763.2
2492995191313444.0
data_[Ca2Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2141] _cell_length_b [6.1839] _cell_length_c [6.1780] _cell_angle_alpha [90.0000] _cell_angle_beta [119.1040] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaGa4] _chemical_formula_sum '[Ca2 Ga8]' _cell_volume [207.4265] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.2350 0.5000 1 Ga Ga2 4 0.0980 0.5000 0.2299 1 ]
0.0
Ricci_MP
CaGa4
14.8123
15.1052
15.2765
15.3967
mp-2469
0
1592782029241066.0
2498884645506595.5
3221544759670854.0
4086324705527884.0
data_[Cd4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9408] _cell_length_b [5.9408] _cell_length_c [5.9408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdS] _chemical_formula_sum '[Cd4 S4]' _cell_volume [209.6729] _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 S S1 4 0.2500 0.2500 0.7500 1 ]
1.04610083542191
Ricci_MP
CdS
15.2022
15.3977
15.5081
15.6113
mp-2469
1
69595952896664.6
190016447031548.62
369538924712229.94
729972642428032.6
data_[Cd4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9408] _cell_length_b [5.9408] _cell_length_c [5.9408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdS] _chemical_formula_sum '[Cd4 S4]' _cell_volume [209.6729] _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 S S1 4 0.2500 0.2500 0.7500 1 ]
1.04610083542191
Ricci_MP
CdS
13.8426
14.2788
14.5677
14.8633
mp-2472
0
2033523265171374.8
3276245173446978.0
3951519467664466.5
4318093141975433.0
data_[Sr4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.2062] _cell_length_b [5.2062] _cell_length_c [5.2062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrO] _chemical_formula_sum '[Sr4 O4]' _cell_volume [141.1076] _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 0.5000 1 O O1 4 0.0000 0.0000 0.0000 1 ]
3.28739367843467
Ricci_MP
SrO
15.3082
15.5154
15.5968
15.6353
mp-2472
1
1069545091911151.6
2063894898928591.2
2962740804745191.5
4130831479149729.5
data_[Sr4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.2062] _cell_length_b [5.2062] _cell_length_c [5.2062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrO] _chemical_formula_sum '[Sr4 O4]' _cell_volume [141.1076] _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 0.5000 1 O O1 4 0.0000 0.0000 0.0000 1 ]
3.28739367843467
Ricci_MP
SrO
15.0292
15.3147
15.4717
15.616
mp-2473
0
198278769960676.16
17326904726285.385
350384704990112.1
1172918740494974.0
data_[Re12As28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.8644] _cell_length_b [8.8644] _cell_length_c [8.8644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Re3As7] _chemical_formula_sum '[Re12 As28]' _cell_volume [696.5436] _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 [ Re Re0 12 0.0000 0.0000 0.3404 1 As As1 16 0.1659 0.1659 0.1659 1 As As2 12 0.0000 0.2500 0.5000 1 ]
0.0
Ricci_MP
Re3As7
14.2973
13.2387
14.5445
15.0693
mp-2473
1
232592166816890.03
11668844620421.34
318335778250691.06
1107084947640911.4
data_[Re12As28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.8644] _cell_length_b [8.8644] _cell_length_c [8.8644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Re3As7] _chemical_formula_sum '[Re12 As28]' _cell_volume [696.5436] _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 [ Re Re0 12 0.0000 0.0000 0.3404 1 As As1 16 0.1659 0.1659 0.1659 1 As As2 12 0.0000 0.2500 0.5000 1 ]
0.0
Ricci_MP
Re3As7
14.3666
13.067
14.5029
15.0442
mp-2474
0
232644835696459.4
554711092857180.06
1069032053800101.0
2121674492949516.0
data_[Y1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6535] _cell_length_b [3.6535] _cell_length_c [3.6535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YAg] _chemical_formula_sum '[Y1 Ag1]' _cell_volume [48.7681] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
YAg
14.3667
14.7441
15.029
15.3267
mp-2474
1
241392027011581.88
562174534855365.7
1075826712163588.6
2126254939440996.0
data_[Y1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6535] _cell_length_b [3.6535] _cell_length_c [3.6535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YAg] _chemical_formula_sum '[Y1 Ag1]' _cell_volume [48.7681] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
YAg
14.3827
14.7499
15.0317
15.3276
mp-2475
0
70205078076129.59
250827697908573.56
489308475994385.3
958742810137909.6
data_[Sm1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7186] _cell_length_b [3.7186] _cell_length_c [3.7186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SmAg] _chemical_formula_sum '[Sm1 Ag1]' _cell_volume [51.4226] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
SmAg
13.8464
14.3994
14.6896
14.9817
mp-2475
1
69244012236363.04
245094249250674.84
480620953327390.8
951271680279945.6
data_[Sm1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7186] _cell_length_b [3.7186] _cell_length_c [3.7186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SmAg] _chemical_formula_sum '[Sm1 Ag1]' _cell_volume [51.4226] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
SmAg
13.8404
14.3893
14.6818
14.9783
mp-2480
0
333690890774712.5
190019629605275.6
39444318515286.64
14929374032335.557
data_[Os4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.0153] _cell_length_b [6.0153] _cell_length_c [6.0153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [OsSe2] _chemical_formula_sum '[Os4 Se8]' _cell_volume [217.6619] _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 [ Os Os0 4 0.0000 0.0000 0.0000 1 Se Se1 8 0.1224 0.6224 0.8776 1 ]
0.0
Ricci_MP
OsSe2
14.5233
14.2788
13.596
13.174
mp-2480
1
95948555633244.52
176729645975929.9
223718177525293.7
325015954128458.2
data_[Os4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.0153] _cell_length_b [6.0153] _cell_length_c [6.0153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [OsSe2] _chemical_formula_sum '[Os4 Se8]' _cell_volume [217.6619] _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 [ Os Os0 4 0.0000 0.0000 0.0000 1 Se Se1 8 0.1224 0.6224 0.8776 1 ]
0.0
Ricci_MP
OsSe2
13.982
14.2473
14.3497
14.5119
mp-2481
0
321912786199268.6
537773570863319.7
915193104121500.6
1550824280854144.2
data_[Mg32Cu16] 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 [Fddd] _cell_length_a [5.2432] _cell_length_b [9.0474] _cell_length_c [18.3158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Mg2Cu] _chemical_formula_sum '[Mg32 Cu16]' _cell_volume [868.8506] _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 [ Mg Mg0 16 0.0000 0.0000 0.0833 1 Mg Mg1 16 0.0000 0.1658 0.5000 1 Cu Cu2 16 0.0000 0.0000 0.3733 1 ]
0.0
Ricci_MP
Mg2Cu
14.5077
14.7306
14.9615
15.1906
mp-2481
1
334234931513595.6
553680680773896.56
926874787855478.4
1552384269561373.0
data_[Mg32Cu16] 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 [Fddd] _cell_length_a [5.2432] _cell_length_b [9.0474] _cell_length_c [18.3158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Mg2Cu] _chemical_formula_sum '[Mg32 Cu16]' _cell_volume [868.8506] _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 [ Mg Mg0 16 0.0000 0.0000 0.0833 1 Mg Mg1 16 0.0000 0.1658 0.5000 1 Cu Cu2 16 0.0000 0.0000 0.3733 1 ]
0.0
Ricci_MP
Mg2Cu
14.5241
14.7433
14.967
15.191
mp-2482
0
708602128273548.9
1053904873422609.0
1334570779847189.2
1681433045898729.0
data_[Ca2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8865] _cell_length_b [3.8865] _cell_length_c [6.4029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaC2] _chemical_formula_sum '[Ca2 C4]' _cell_volume [96.7173] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.4014 1 ]
1.35270510306446
Ricci_MP
CaC2
14.8504
15.0228
15.1253
15.2257
mp-2482
1
731632420592798.9
1548139040373980.8
2340761152013776.0
3402566199207398.0
data_[Ca2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8865] _cell_length_b [3.8865] _cell_length_c [6.4029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaC2] _chemical_formula_sum '[Ca2 C4]' _cell_volume [96.7173] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.4014 1 ]
1.35270510306446
Ricci_MP
CaC2
14.8643
15.1898
15.3694
15.5318
mp-2483
0
4195662743.714064
103370599553049.14
409765975331484.8
1055588133196525.4
data_[Dy8Mn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.2211] _cell_length_b [7.2211] _cell_length_c [7.2211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [DyMn2] _chemical_formula_sum '[Dy8 Mn16]' _cell_volume [376.5457] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.0000 0.0000 0.5000 1 Mn Mn1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
DyMn2
9.6228
14.0144
14.6125
15.0235
mp-2483
1
11885301197.789858
107537529284095.88
417606744660572.5
1065899764806755.0
data_[Dy8Mn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.2211] _cell_length_b [7.2211] _cell_length_c [7.2211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [DyMn2] _chemical_formula_sum '[Dy8 Mn16]' _cell_volume [376.5457] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.0000 0.0000 0.5000 1 Mn Mn1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
DyMn2
10.075
14.0316
14.6208
15.0277
mp-2486
0
329546290014556.44
806034356994953.6
1372191946713488.2
2384235578185176.0
data_[U2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5193] _cell_length_b [3.5193] _cell_length_c [5.9656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [UC2] _chemical_formula_sum '[U2 C4]' _cell_volume [73.8860] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.3843 1 ]
0.0
Ricci_MP
UC2
14.5179
14.9064
15.1374
15.3773
mp-2486
1
332695366395972.75
814377220660438.0
1387139516203493.2
2407925692772417.0
data_[U2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5193] _cell_length_b [3.5193] _cell_length_c [5.9656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [UC2] _chemical_formula_sum '[U2 C4]' _cell_volume [73.8860] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.3843 1 ]
0.0
Ricci_MP
UC2
14.522
14.9108
15.1421
15.3816
mp-2488
0
1705042842843104.2
2312258360661986.0
2426755951903995.5
1335319755636264.8
data_[Si4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [4.7941] _cell_length_b [4.7941] _cell_length_c [4.7941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [SiOs] _chemical_formula_sum '[Si4 Os4]' _cell_volume [110.1848] _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 [ Si Si0 4 0.1646 0.3355 0.6645 1 Os Os1 4 0.1228 0.1228 0.1228 1 ]
0.5176965779365
Ricci_MP
SiOs
15.2317
15.364
15.385
15.1256
mp-2488
1
1989455183324704.8
2199407445526678.8
1777480230831448.0
105557934399215.92
data_[Si4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [4.7941] _cell_length_b [4.7941] _cell_length_c [4.7941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [SiOs] _chemical_formula_sum '[Si4 Os4]' _cell_volume [110.1848] _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 [ Si Si0 4 0.1646 0.3355 0.6645 1 Os Os1 4 0.1228 0.1228 0.1228 1 ]
0.5176965779365
Ricci_MP
SiOs
15.2987
15.3423
15.2498
14.0235
mp-2490
0
1994407952294208.8
3310467388398384.0
4410431428370956.0
5781514847782019.0
data_[Ga4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.5063] _cell_length_b [5.5063] _cell_length_c [5.5063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GaP] _chemical_formula_sum '[Ga4 P4]' _cell_volume [166.9474] _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 [ Ga Ga0 4 0.0000 0.0000 0.0000 1 P P1 4 0.2500 0.2500 0.2500 1 ]
1.5928047485531702
Ricci_MP
GaP
15.2998
15.5199
15.6445
15.762
mp-2490
1
2860626736148100.0
5353945289364372.0
7453648076825491.0
9961766745538790.0
data_[Ga4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.5063] _cell_length_b [5.5063] _cell_length_c [5.5063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GaP] _chemical_formula_sum '[Ga4 P4]' _cell_volume [166.9474] _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 [ Ga Ga0 4 0.0000 0.0000 0.0000 1 P P1 4 0.2500 0.2500 0.2500 1 ]
1.5928047485531702
Ricci_MP
GaP
15.4565
15.7287
15.8724
15.9983
mp-2496
0
447832165648875.7
771845847250368.0
933874626053249.6
826571352789528.4
data_[Cs8Sn46] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [12.7322] _cell_length_b [12.7322] _cell_length_c [12.7322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Cs4Sn23] _chemical_formula_sum '[Cs8 Sn46]' _cell_volume [2064.0095] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.2500 0.5000 1 Cs Cs1 2 0.0000 0.0000 0.0000 1 Sn Sn2 24 0.0000 0.3072 0.1183 1 Sn Sn3 16 0.1842 0.1842 0.1842 1 Sn Sn4 6 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Cs4Sn23
14.6511
14.8875
14.9703
14.9173
mp-2496
1
511212423772790.2
958855186964337.6
1161744164726721.2
997534118653870.0
data_[Cs8Sn46] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [12.7322] _cell_length_b [12.7322] _cell_length_c [12.7322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Cs4Sn23] _chemical_formula_sum '[Cs8 Sn46]' _cell_volume [2064.0095] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.2500 0.5000 1 Cs Cs1 2 0.0000 0.0000 0.0000 1 Sn Sn2 24 0.0000 0.3072 0.1183 1 Sn Sn3 16 0.1842 0.1842 0.1842 1 Sn Sn4 6 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Cs4Sn23
14.7086
14.9818
15.0651
14.9989
mp-2497
0
48460522309721.15
81499914559716.61
243069325117247.4
952586721321117.6
data_[Gd1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6058] _cell_length_b [3.6058] _cell_length_c [3.6058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GdZn] _chemical_formula_sum '[Gd1 Zn1]' _cell_volume [46.8818] _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 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
GdZn
13.6854
13.9112
14.3857
14.9789
mp-2497
1
48355907894112.18
95585088914075.58
267477250362474.0
989600508141013.6
data_[Gd1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6058] _cell_length_b [3.6058] _cell_length_c [3.6058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GdZn] _chemical_formula_sum '[Gd1 Zn1]' _cell_volume [46.8818] _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 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
GdZn
13.6844
13.9804
14.4273
14.9955
mp-2498
0
2308350431076358.0
4392807858879982.5
6185162749740385.0
8090718984300611.0
data_[Pr8Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7366] _cell_length_b [7.7366] _cell_length_c [7.7366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PrOs2] _chemical_formula_sum '[Pr8 Os16]' _cell_volume [463.0722] _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 Os Os1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
PrOs2
15.3633
15.6427
15.7914
15.908
mp-2498
1
2303078685702112.5
4403668584863809.5
6215604529262291.0
8133597245010125.0
data_[Pr8Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7366] _cell_length_b [7.7366] _cell_length_c [7.7366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PrOs2] _chemical_formula_sum '[Pr8 Os16]' _cell_volume [463.0722] _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 Os Os1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
PrOs2
15.3623
15.6438
15.7935
15.9103
mp-2499
0
139217967822217.64
391036073780734.7
729766439107601.8
1268517279849591.8
data_[Ba4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0611] _cell_length_b [12.1208] _cell_length_c [4.1576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaSi] _chemical_formula_sum '[Ba4 Si4]' _cell_volume [255.0476] _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 0.1396 0.2500 1 Si Si1 4 0.0000 0.4424 0.2500 1 ]
0.0
Ricci_MP
BaSi
14.1437
14.5922
14.8632
15.1033
mp-2499
1
166732524242516.72
447669235909621.44
806959715669477.9
1368679656373650.0
data_[Ba4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0611] _cell_length_b [12.1208] _cell_length_c [4.1576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaSi] _chemical_formula_sum '[Ba4 Si4]' _cell_volume [255.0476] _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 0.1396 0.2500 1 Si Si1 4 0.0000 0.4424 0.2500 1 ]
0.0
Ricci_MP
BaSi
14.222
14.651
14.9069
15.1363
mp-2500
0
58718968287815.055
125482963826960.77
207931750238471.2
358619045765147.6
data_[Al10Cu10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0788] _cell_length_b [4.0958] _cell_length_c [6.9203] _cell_angle_alpha [90.0000] _cell_angle_beta [124.9491] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AlCu] _chemical_formula_sum '[Al10 Cu10]' _cell_volume [280.6208] _cell_formula_units_Z [10] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.1218 0.5000 0.0043 1 Al Al1 4 0.1562 0.0000 0.4614 1 Al Al2 2 0.0000 0.5000 0.5000 1 Cu Cu3 4 0.1090 0.0000 0.7719 1 Cu Cu4 4 0.2421 0.5000 0.7594 1 Cu Cu5 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
AlCu
13.7688
14.0986
14.3179
14.5546
mp-2500
1
35210385236987.48
117487164050152.92
207904059671162.0
368509382694979.1
data_[Al10Cu10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0788] _cell_length_b [4.0958] _cell_length_c [6.9203] _cell_angle_alpha [90.0000] _cell_angle_beta [124.9491] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AlCu] _chemical_formula_sum '[Al10 Cu10]' _cell_volume [280.6208] _cell_formula_units_Z [10] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.1218 0.5000 0.0043 1 Al Al1 4 0.1562 0.0000 0.4614 1 Al Al2 2 0.0000 0.5000 0.5000 1 Cu Cu3 4 0.1090 0.0000 0.7719 1 Cu Cu4 4 0.2421 0.5000 0.7594 1 Cu Cu5 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
AlCu
13.5467
14.07
14.3179
14.5664
mp-2501
0
186738310222755.56
538858651657424.5
1008092870816576.6
1834801564002916.0
data_[B4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.5608] _cell_length_b [5.5608] _cell_length_c [4.7809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [BMo2] _chemical_formula_sum '[B4 Mo8]' _cell_volume [147.8371] _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 [ B B0 4 0.0000 0.0000 0.2500 1 Mo Mo1 8 0.1688 0.3312 0.5000 1 ]
0.0
Ricci_MP
BMo2
14.2712
14.7315
15.0035
15.2636
mp-2501
1
191655655504517.84
554365283313915.8
1033148424650368.4
1857730085127101.5
data_[B4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.5608] _cell_length_b [5.5608] _cell_length_c [4.7809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [BMo2] _chemical_formula_sum '[B4 Mo8]' _cell_volume [147.8371] _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 [ B B0 4 0.0000 0.0000 0.2500 1 Mo Mo1 8 0.1688 0.3312 0.5000 1 ]
0.0
Ricci_MP
BMo2
14.2825
14.7438
15.0142
15.269