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-946
0
164377140081821.03
31613744099049.85
57078633392203.62
647285301053091.6
data_[Pr8Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7269] _cell_length_b [7.7269] _cell_length_c [7.7269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PrIr2] _chemical_formula_sum '[Pr8 Ir16]' _cell_volume [461.3269] _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 Ir Ir1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
PrIr2
14.2158
13.4999
13.7565
14.8111
mp-946
1
83350216392006.77
1264366034632.983
128099524529876.02
781274115570549.4
data_[Pr8Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7269] _cell_length_b [7.7269] _cell_length_c [7.7269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PrIr2] _chemical_formula_sum '[Pr8 Ir16]' _cell_volume [461.3269] _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 Ir Ir1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
PrIr2
13.9209
12.1019
14.1075
14.8928
mp-947
0
1283033980484538.5
1880838746503507.2
2239790933644132.8
2451395130029267.0
data_[Au4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [5.3471] _cell_length_b [5.3471] _cell_length_c [5.3471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [Au2S] _chemical_formula_sum '[Au4 S2]' _cell_volume [152.8834] _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 [ Au Au0 4 0.2500 0.2500 0.7500 1 S S1 2 0.0000 0.0000 0.0000 1 ]
1.90210294319786
Ricci_MP
Au2S
15.1082
15.2744
15.3502
15.3894
mp-947
1
258740817310551.84
900456331751958.4
1940766969250952.0
3792852170477559.0
data_[Au4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [5.3471] _cell_length_b [5.3471] _cell_length_c [5.3471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [Au2S] _chemical_formula_sum '[Au4 S2]' _cell_volume [152.8834] _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 [ Au Au0 4 0.2500 0.2500 0.7500 1 S S1 2 0.0000 0.0000 0.0000 1 ]
1.90210294319786
Ricci_MP
Au2S
14.4129
14.9545
15.288
15.579
mp-948
0
1232118894406087.8
2905366489971500.0
4600905110270526.0
6640685879686445.0
data_[Zn4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7705] _cell_length_b [5.7705] _cell_length_c [5.7705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnTe] _chemical_formula_sum '[Zn4 Te4]' _cell_volume [192.1512] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
ZnTe
15.0907
15.4632
15.6628
15.8222
mp-948
1
1189692132751407.2
2908161755785499.5
4546865284973488.0
6460918165285115.0
data_[Zn4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7705] _cell_length_b [5.7705] _cell_length_c [5.7705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnTe] _chemical_formula_sum '[Zn4 Te4]' _cell_volume [192.1512] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
ZnTe
15.0754
15.4636
15.6577
15.8103
mp-950
0
5396166752.191714
103119079.05154274
545420875364.44257
1735658348351.2654
data_[Na8Zn104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3c] _cell_length_a [12.2953] _cell_length_b [12.2953] _cell_length_c [12.2953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [226] _chemical_formula_structural [NaZn13] _chemical_formula_sum '[Na8 Zn104]' _cell_volume [1858.7392] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Zn Zn1 96 0.0000 0.1198 0.1805 1 Zn Zn2 8 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
NaZn13
9.7321
8.0133
11.7367
12.2395
mp-950
1
1771059061176.656
5543429084783.193
5658869826525.49
4291135677186.929
data_[Na8Zn104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3c] _cell_length_a [12.2953] _cell_length_b [12.2953] _cell_length_c [12.2953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [226] _chemical_formula_structural [NaZn13] _chemical_formula_sum '[Na8 Zn104]' _cell_volume [1858.7392] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Zn Zn1 96 0.0000 0.1198 0.1805 1 Zn Zn2 8 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
NaZn13
12.2482
12.7438
12.7527
12.6326
mp-951
0
27465132121219.105
77879303746854.42
348892525856730.75
1212266097196797.8
data_[Ce8Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.5908] _cell_length_b [7.5908] _cell_length_c [7.5908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CeRh2] _chemical_formula_sum '[Ce8 Rh16]' _cell_volume [437.3817] _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 [ Ce Ce0 8 0.0000 0.0000 0.0000 1 Rh Rh1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
CeRh2
13.4388
13.8914
14.5427
15.0836
mp-951
1
24251217752250.94
71880149300745.2
337078098524810.75
1193595529675224.2
data_[Ce8Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.5908] _cell_length_b [7.5908] _cell_length_c [7.5908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CeRh2] _chemical_formula_sum '[Ce8 Rh16]' _cell_volume [437.3817] _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 [ Ce Ce0 8 0.0000 0.0000 0.0000 1 Rh Rh1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
CeRh2
13.3847
13.8566
14.5277
15.0769
mp-952
0
165791707609968.78
444251872747819.5
849407954147955.9
1649754268730109.0
data_[Mo2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7652] _cell_length_b [4.0030] _cell_length_c [8.3868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [MoPt2] _chemical_formula_sum '[Mo2 Pt4]' _cell_volume [92.8346] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 2 0.0000 0.0000 0.0000 1 Pt Pt1 4 0.0000 0.0000 0.3362 1 ]
0.0
Ricci_MP
MoPt2
14.2196
14.6476
14.9291
15.2174
mp-952
1
170517633193520.9
451126970527309.44
860583164583483.5
1667582897475812.0
data_[Mo2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7652] _cell_length_b [4.0030] _cell_length_c [8.3868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [MoPt2] _chemical_formula_sum '[Mo2 Pt4]' _cell_volume [92.8346] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 2 0.0000 0.0000 0.0000 1 Pt Pt1 4 0.0000 0.0000 0.3362 1 ]
0.0
Ricci_MP
MoPt2
14.2318
14.6543
14.9348
15.2221
mp-954
0
1222968248220425.8
1018503977110141.6
527124414017710.7
126564809325111.7
data_[Ba1B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2801] _cell_length_b [4.2801] _cell_length_c [4.2801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaB6] _chemical_formula_sum '[Ba1 B6]' _cell_volume [78.4097] _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 [ Ba Ba0 1 0.0000 0.0000 0.0000 1 B B1 6 0.2055 0.5000 0.5000 1 ]
0.03540201040186
Ricci_MP
BaB6
15.0874
15.008
14.7219
14.1023
mp-954
1
1182330456811545.0
1123512385796078.0
917065796236517.0
780134894299691.4
data_[Ba1B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2801] _cell_length_b [4.2801] _cell_length_c [4.2801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaB6] _chemical_formula_sum '[Ba1 B6]' _cell_volume [78.4097] _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 [ Ba Ba0 1 0.0000 0.0000 0.0000 1 B B1 6 0.2055 0.5000 0.5000 1 ]
0.03540201040186
Ricci_MP
BaB6
15.0727
15.0506
14.9624
14.8922
mp-958
0
150981466736122.75
217758042300558.4
93474644304253.52
1649384204135.0037
data_[Cr6Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.6377] _cell_length_b [4.6377] _cell_length_c [4.6377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Cr3Rh] _chemical_formula_sum '[Cr6 Rh2]' _cell_volume [99.7508] _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 [ Cr Cr0 6 0.0000 0.5000 0.2500 1 Rh Rh1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Cr3Rh
14.1789
14.338
13.9707
12.2173
mp-958
1
139494173546893.3
205941569378390.47
88205851655295.55
1259836791923.947
data_[Cr6Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.6377] _cell_length_b [4.6377] _cell_length_c [4.6377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Cr3Rh] _chemical_formula_sum '[Cr6 Rh2]' _cell_volume [99.7508] _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 [ Cr Cr0 6 0.0000 0.5000 0.2500 1 Rh Rh1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Cr3Rh
14.1446
14.3137
13.9455
12.1003
mp-959
0
17745751953085.63
138781678903983.3
285243327938489.7
533189094106055.4
data_[La2Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.6440] _cell_length_b [6.6440] _cell_length_c [4.6723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LaAl3] _chemical_formula_sum '[La2 Al6]' _cell_volume [178.6181] _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 [ La La0 2 0.3333 0.6667 0.2500 1 Al Al1 6 0.1383 0.2767 0.7500 1 ]
0.0
Ricci_MP
LaAl3
13.2491
14.1423
14.4552
14.7269
mp-959
1
19513589525664.27
128093741233815.42
275380397691116.88
519741680666799.7
data_[La2Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.6440] _cell_length_b [6.6440] _cell_length_c [4.6723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LaAl3] _chemical_formula_sum '[La2 Al6]' _cell_volume [178.6181] _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 [ La La0 2 0.3333 0.6667 0.2500 1 Al Al1 6 0.1383 0.2767 0.7500 1 ]
0.0
Ricci_MP
LaAl3
13.2903
14.1075
14.4399
14.7158
mp-960
0
23374577774454.145
64651295680303.31
116661061933102.62
199026053931125.25
data_[B2Mo1] 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 [P6/mmm] _cell_length_a [3.0305] _cell_length_b [3.0305] _cell_length_c [3.3493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [B2Mo] _chemical_formula_sum '[B2 Mo1]' _cell_volume [26.6387] _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 [ B B0 2 0.3333 0.6667 0.5000 1 Mo Mo1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
B2Mo
13.3687
13.8106
14.0669
14.2989
mp-960
1
23895357213878.266
65177102016734.27
116850989116523.6
198591837560553.84
data_[B2Mo1] 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 [P6/mmm] _cell_length_a [3.0305] _cell_length_b [3.0305] _cell_length_c [3.3493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [B2Mo] _chemical_formula_sum '[B2 Mo1]' _cell_volume [26.6387] _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 [ B B0 2 0.3333 0.6667 0.5000 1 Mo Mo1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
B2Mo
13.3783
13.8141
14.0676
14.298
mp-962
0
189976822639030.9
385587810732889.0
511271010820595.4
632730437801875.6
data_[Sm4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.5585] _cell_length_b [7.3361] _cell_length_c [7.5860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [SmZn2] _chemical_formula_sum '[Sm4 Zn8]' _cell_volume [253.6928] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.2500 0.5336 1 Zn Zn1 8 0.0000 0.0491 0.1657 1 ]
0.0
Ricci_MP
SmZn2
14.2787
14.5861
14.7087
14.8012
mp-962
1
206407083643416.5
408707140238827.1
536978591803626.8
652147597661806.6
data_[Sm4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.5585] _cell_length_b [7.3361] _cell_length_c [7.5860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [SmZn2] _chemical_formula_sum '[Sm4 Zn8]' _cell_volume [253.6928] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.2500 0.5336 1 Zn Zn1 8 0.0000 0.0491 0.1657 1 ]
0.0
Ricci_MP
SmZn2
14.3147
14.6114
14.73
14.8143
mp-963
0
1540540803601031.2
2310300893591909.0
2697144863049356.5
2883307495692218.5
data_[Zr4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6327] _cell_length_b [3.3880] _cell_length_c [6.5892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ZrO2] _chemical_formula_sum '[Zr4 O8]' _cell_volume [125.7451] _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 0.2485 0.7500 0.8916 1 O O1 4 0.0220 0.2500 0.6592 1 O O2 4 0.1393 0.2500 0.0765 1 ]
2.8576987159014102
Ricci_MP
ZrO2
15.1877
15.3637
15.4309
15.4599
mp-963
1
583870605845779.4
1057058430500522.4
1455208102369227.5
1935433441908584.8
data_[Zr4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6327] _cell_length_b [3.3880] _cell_length_c [6.5892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ZrO2] _chemical_formula_sum '[Zr4 O8]' _cell_volume [125.7451] _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 0.2485 0.7500 0.8916 1 O O1 4 0.0220 0.2500 0.6592 1 O O2 4 0.1393 0.2500 0.0765 1 ]
2.8576987159014102
Ricci_MP
ZrO2
14.7663
15.0241
15.1629
15.2868
mp-969
0
404986151724154.3
751180383135095.6
1201181729506110.5
1767319545793258.8
data_[Yb8Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.9731] _cell_length_b [7.9731] _cell_length_c [7.9731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [YbAl2] _chemical_formula_sum '[Yb8 Al16]' _cell_volume [506.8434] _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 [ Yb Yb0 8 0.0000 0.0000 0.0000 1 Al Al1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
YbAl2
14.6074
14.8757
15.0796
15.2473
mp-969
1
470946296772528.3
755502978322569.6
1215583330404648.2
1816605686805748.0
data_[Yb8Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.9731] _cell_length_b [7.9731] _cell_length_c [7.9731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [YbAl2] _chemical_formula_sum '[Yb8 Al16]' _cell_volume [506.8434] _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 [ Yb Yb0 8 0.0000 0.0000 0.0000 1 Al Al1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
YbAl2
14.673
14.8782
15.0848
15.2593
mp-971
0
967564016865011.6
1005680450321268.4
959591377035270.0
857595661154596.4
data_[K8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4878] _cell_length_b [6.4878] _cell_length_c [6.4878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2O] _chemical_formula_sum '[K8 O4]' _cell_volume [273.0757] _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 [ K K0 8 0.2500 0.2500 0.2500 1 O O1 4 0.0000 0.0000 0.0000 1 ]
1.71090215450557
Ricci_MP
K2O
14.9857
15.0025
14.9821
14.9333
mp-971
1
192432663301502.62
510215561387639.1
890861628082941.0
1486722305574816.0
data_[K8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4878] _cell_length_b [6.4878] _cell_length_c [6.4878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2O] _chemical_formula_sum '[K8 O4]' _cell_volume [273.0757] _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 [ K K0 8 0.2500 0.2500 0.2500 1 O O1 4 0.0000 0.0000 0.0000 1 ]
1.71090215450557
Ricci_MP
K2O
14.2843
14.7078
14.9498
15.1722
mp-973
0
44193598307302.01
29671593150256.152
32236954669807.938
111323151693324.2
data_[U2N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6928] _cell_length_b [3.6928] _cell_length_c [5.7695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [U2N3] _chemical_formula_sum '[U2 N3]' _cell_volume [68.1386] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.3333 0.6667 0.2423 1 N N1 2 0.3333 0.6667 0.6425 1 N N2 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
U2N3
13.6454
13.4723
13.5084
14.0466
mp-973
1
81302644241909.42
41813779563742.76
38433968203716.28
116662117354174.28
data_[U2N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6928] _cell_length_b [3.6928] _cell_length_c [5.7695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [U2N3] _chemical_formula_sum '[U2 N3]' _cell_volume [68.1386] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.3333 0.6667 0.2423 1 N N1 2 0.3333 0.6667 0.6425 1 N N2 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
U2N3
13.9101
13.6213
13.5847
14.0669
mp-974
0
551661623261085.94
1040289769790855.2
1372315135570472.0
1564854620385353.2
data_[Tm8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.5053] _cell_length_b [3.8105] _cell_length_c [10.3890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tm2S3] _chemical_formula_sum '[Tm8 S12]' _cell_volume [415.8770] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0110 0.7500 0.6873 1 Tm Tm1 4 0.1923 0.7500 0.0039 1 S S2 4 0.0459 0.2500 0.8735 1 S S3 4 0.1186 0.7500 0.4447 1 S S4 4 0.2264 0.2500 0.1947 1 ]
0.6599032699888601
Ricci_MP
Tm2S3
14.7417
15.0172
15.1375
15.1945
mp-974
1
242442715803586.4
576549924025107.6
953240293975259.6
1486813798168185.8
data_[Tm8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.5053] _cell_length_b [3.8105] _cell_length_c [10.3890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tm2S3] _chemical_formula_sum '[Tm8 S12]' _cell_volume [415.8770] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0110 0.7500 0.6873 1 Tm Tm1 4 0.1923 0.7500 0.0039 1 S S2 4 0.0459 0.2500 0.8735 1 S S3 4 0.1186 0.7500 0.4447 1 S S4 4 0.2264 0.2500 0.1947 1 ]
0.6599032699888601
Ricci_MP
Tm2S3
14.3846
14.7608
14.9792
15.1723
mp-975
0
98547804125372.42
69625699762058.01
53781065902133.87
39956085883345.086
data_[S6F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4521] _cell_length_b [8.4989] _cell_length_c [4.9724] _cell_angle_alpha [90.0000] _cell_angle_beta [95.2929] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SF6] _chemical_formula_sum '[S6 F36]' _cell_volume [608.1305] _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 [ S S0 4 0.1684 0.5000 0.5903 1 S S1 2 0.0000 0.0000 0.0000 1 F F2 8 0.0623 0.1329 0.8787 1 F F3 8 0.1119 0.3671 0.4177 1 F F4 8 0.2249 0.3671 0.7632 1 F F5 4 0.0675 0.0000 0.2730 1 F F6 4 0.0914 0.5000 0.8011 1 F F7 4 0.2454 0.5000 0.3796 1 ]
5.87859770650317
Ricci_MP
SF6
13.9936
13.8428
13.7306
13.6016
mp-975
1
458528895961283.8
794781926096027.4
1005757822237054.8
1097446139061246.0
data_[S6F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4521] _cell_length_b [8.4989] _cell_length_c [4.9724] _cell_angle_alpha [90.0000] _cell_angle_beta [95.2929] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SF6] _chemical_formula_sum '[S6 F36]' _cell_volume [608.1305] _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 [ S S0 4 0.1684 0.5000 0.5903 1 S S1 2 0.0000 0.0000 0.0000 1 F F2 8 0.0623 0.1329 0.8787 1 F F3 8 0.1119 0.3671 0.4177 1 F F4 8 0.2249 0.3671 0.7632 1 F F5 4 0.0675 0.0000 0.2730 1 F F6 4 0.0914 0.5000 0.8011 1 F F7 4 0.2454 0.5000 0.3796 1 ]
5.87859770650317
Ricci_MP
SF6
14.6614
14.9002
15.0025
15.0404
mp-976
0
102823321813282.88
126572847718430.88
161244885300883.06
195541933801333.25
data_[V24Si20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.4792] _cell_length_b [15.9268] _cell_length_c [4.8393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [V6Si5] _chemical_formula_sum '[V24 Si20]' _cell_volume [576.4621] _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 [ V V0 8 0.0000 0.3102 0.2500 1 V V1 8 0.1136 0.1435 0.5000 1 V V2 8 0.2469 0.4348 0.5000 1 Si Si3 8 0.0902 0.4362 0.0000 1 Si Si4 8 0.2022 0.2139 0.0000 1 Si Si5 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
V6Si5
14.0121
14.1023
14.2075
14.2912
mp-976
1
106097469156626.06
123191660141859.05
158897307993327.1
197430374142443.56
data_[V24Si20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.4792] _cell_length_b [15.9268] _cell_length_c [4.8393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [V6Si5] _chemical_formula_sum '[V24 Si20]' _cell_volume [576.4621] _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 [ V V0 8 0.0000 0.3102 0.2500 1 V V1 8 0.1136 0.1435 0.5000 1 V V2 8 0.2469 0.4348 0.5000 1 Si Si3 8 0.0902 0.4362 0.0000 1 Si Si4 8 0.2022 0.2139 0.0000 1 Si Si5 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
V6Si5
14.0257
14.0906
14.2011
14.2954
mp-977
0
1398986971884667.2
2794548470234720.5
3640338122288677.5
3614865149947645.5
data_[Lu1In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6105] _cell_length_b [4.6105] _cell_length_c [4.6105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LuIn3] _chemical_formula_sum '[Lu1 In3]' _cell_volume [98.0053] _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 [ Lu Lu0 1 0.0000 0.0000 0.0000 1 In In1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
LuIn3
15.1458
15.4463
15.5611
15.5581
mp-977
1
1125559394326641.2
2796368302368649.0
3705559818803111.0
3644328582646689.5
data_[Lu1In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6105] _cell_length_b [4.6105] _cell_length_c [4.6105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LuIn3] _chemical_formula_sum '[Lu1 In3]' _cell_volume [98.0053] _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 [ Lu Lu0 1 0.0000 0.0000 0.0000 1 In In1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
LuIn3
15.0514
15.4466
15.5689
15.5616
mp-978
0
439347892320617.75
899405848703950.9
1118179041602393.0
535675100348043.8
data_[Sr8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.3969] _cell_length_b [5.4255] _cell_length_c [10.1745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Sr2Sn] _chemical_formula_sum '[Sr8 Sn4]' _cell_volume [463.5283] _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 0.0203 0.7500 0.3179 1 Sr Sr1 4 0.1577 0.7500 0.9263 1 Sn Sn2 4 0.2493 0.7500 0.6059 1 ]
0.15579877829043
Ricci_MP
Sr2Sn
14.6428
14.954
15.0485
14.7289
mp-978
1
646556622098697.1
1460227571412371.2
2258062865135133.0
2682003255143088.5
data_[Sr8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.3969] _cell_length_b [5.4255] _cell_length_c [10.1745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Sr2Sn] _chemical_formula_sum '[Sr8 Sn4]' _cell_volume [463.5283] _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 0.0203 0.7500 0.3179 1 Sr Sr1 4 0.1577 0.7500 0.9263 1 Sn Sn2 4 0.2493 0.7500 0.6059 1 ]
0.15579877829043
Ricci_MP
Sr2Sn
14.8106
15.1644
15.3537
15.4285
mp-979
0
234648917526488.47
336966837210966.56
390535934483681.25
444127643898162.8
data_[Zr8Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [10.0869] _cell_length_b [15.1117] _cell_length_c [3.9299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [ZrSb2] _chemical_formula_sum '[Zr8 Sb16]' _cell_volume [599.0323] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0213 0.2510 0.0000 1 Zr Zr1 4 0.1687 0.5069 0.0000 1 Sb Sb2 4 0.0116 0.3972 0.5000 1 Sb Sb3 4 0.1169 0.0582 0.0000 1 Sb Sb4 4 0.1602 0.8433 0.5000 1 Sb Sb5 4 0.2308 0.1985 0.5000 1 ]
0.0
Ricci_MP
ZrSb2
14.3704
14.5276
14.5917
14.6475
mp-979
1
204626332985048.97
278911287284594.1
334582812796140.2
403686406661876.5
data_[Zr8Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [10.0869] _cell_length_b [15.1117] _cell_length_c [3.9299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [ZrSb2] _chemical_formula_sum '[Zr8 Sb16]' _cell_volume [599.0323] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0213 0.2510 0.0000 1 Zr Zr1 4 0.1687 0.5069 0.0000 1 Sb Sb2 4 0.0116 0.3972 0.5000 1 Sb Sb3 4 0.1169 0.0582 0.0000 1 Sb Sb4 4 0.1602 0.8433 0.5000 1 Sb Sb5 4 0.2308 0.1985 0.5000 1 ]
0.0
Ricci_MP
ZrSb2
14.311
14.4455
14.5245
14.606
mp-980
0
435640288516400.2
957483872641047.6
1711189973247405.8
2948991770510578.5
data_[U1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.0231] _cell_length_b [4.0231] _cell_length_c [3.8469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [USi2] _chemical_formula_sum '[U1 Si2]' _cell_volume [53.9215] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 1 0.0000 0.0000 0.0000 1 Si Si1 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
USi2
14.6391
14.9811
15.2333
15.4697
mp-980
1
451821087097966.8
973999803541032.8
1725271790127813.8
2961281288052966.0
data_[U1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.0231] _cell_length_b [4.0231] _cell_length_c [3.8469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [USi2] _chemical_formula_sum '[U1 Si2]' _cell_volume [53.9215] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 1 0.0000 0.0000 0.0000 1 Si Si1 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
USi2
14.655
14.9886
15.2369
15.4715
mp-981
0
1849923749800252.0
2073660100787007.2
2018652764538976.8
1889935227123478.0
data_[Sr4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8659] _cell_length_b [5.8659] _cell_length_c [5.8659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrF2] _chemical_formula_sum '[Sr4 F8]' _cell_volume [201.8383] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 F F1 8 0.2500 0.2500 0.2500 1 ]
6.75280423008146
Ricci_MP
SrF2
15.2672
15.3167
15.3051
15.2764
mp-981
1
259164990419856.6
629997395817105.4
1047895313186954.4
1666983544064309.8
data_[Sr4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8659] _cell_length_b [5.8659] _cell_length_c [5.8659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrF2] _chemical_formula_sum '[Sr4 F8]' _cell_volume [201.8383] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 F F1 8 0.2500 0.2500 0.2500 1 ]
6.75280423008146
Ricci_MP
SrF2
14.4136
14.7993
15.0203
15.2219
mp-983
0
3971723842737.287
40151095168150.15
146090377708937.75
449145664700668.56
data_[Rh4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.0998] _cell_length_b [6.0998] _cell_length_c [6.0998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [RhSe2] _chemical_formula_sum '[Rh4 Se8]' _cell_volume [226.9592] _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 [ Rh Rh0 4 0.0000 0.0000 0.0000 1 Se Se1 8 0.1219 0.6219 0.8781 1 ]
0.0
Ricci_MP
RhSe2
12.599
13.6037
14.1646
14.6524
mp-983
1
33892108333.361416
19330963219898.31
107220137527978.7
385836164506803.7
data_[Rh4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.0998] _cell_length_b [6.0998] _cell_length_c [6.0998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [RhSe2] _chemical_formula_sum '[Rh4 Se8]' _cell_volume [226.9592] _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 [ Rh Rh0 4 0.0000 0.0000 0.0000 1 Se Se1 8 0.1219 0.6219 0.8781 1 ]
0.0
Ricci_MP
RhSe2
10.5301
13.2863
14.0303
14.5864
mp-984
0
1960130700782194.5
2762238177340598.5
3329846882823957.0
3954257677072121.5
data_[B2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.5124] _cell_length_b [2.5124] _cell_length_c [7.7073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BN] _chemical_formula_sum '[B2 N2]' _cell_volume [42.1326] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 2 0.3333 0.6667 0.2500 1 N N1 2 0.3333 0.6667 0.7500 1 ]
4.48170131605007
Ricci_MP
BN
15.2923
15.4413
15.5224
15.5971
mp-984
1
2380174274182714.5
4075144173969951.0
5300396832112463.0
6375581984790608.0
data_[B2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.5124] _cell_length_b [2.5124] _cell_length_c [7.7073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BN] _chemical_formula_sum '[B2 N2]' _cell_volume [42.1326] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 2 0.3333 0.6667 0.2500 1 N N1 2 0.3333 0.6667 0.7500 1 ]
4.48170131605007
Ricci_MP
BN
15.3766
15.6101
15.7243
15.8045
mp-985
0
170648113826520.78
323430750382589.4
639527798271523.5
1354439959772730.0
data_[Tm1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.4151] _cell_length_b [3.4151] _cell_length_c [3.4151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TmCu] _chemical_formula_sum '[Tm1 Cu1]' _cell_volume [39.8303] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TmCu
14.2321
14.5098
14.8059
15.1318
mp-985
1
158422383982029.97
325617711883574.9
646270212265511.9
1368177460762694.0
data_[Tm1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.4151] _cell_length_b [3.4151] _cell_length_c [3.4151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TmCu] _chemical_formula_sum '[Tm1 Cu1]' _cell_volume [39.8303] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TmCu
14.1998
14.5127
14.8104
15.1361
mp-986
0
1261727093405271.8
3369971039035041.0
5743622131183059.0
9331783331270608.0
data_[Ce1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6122] _cell_length_b [3.6122] _cell_length_c [3.6122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CeZn] _chemical_formula_sum '[Ce1 Zn1]' _cell_volume [47.1329] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
CeZn
15.101
15.5276
15.7592
15.97
mp-986
1
1265095316405788.2
3368442734767056.5
5741877078236518.0
9330263256529328.0
data_[Ce1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6122] _cell_length_b [3.6122] _cell_length_c [3.6122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CeZn] _chemical_formula_sum '[Ce1 Zn1]' _cell_volume [47.1329] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
CeZn
15.1021
15.5274
15.7591
15.9699
mp-987
0
13214146468732.46
3081254965674.132
907680902836.6783
839477676603.023
data_[Zn1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [2.9606] _cell_length_b [2.9606] _cell_length_c [2.9606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnCu] _chemical_formula_sum '[Zn1 Cu1]' _cell_volume [25.9494] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ZnCu
13.121
12.4887
11.9579
11.924
mp-987
1
36123371288580.71
4312555595192.0464
789075336518.0238
470105162673.6733
data_[Zn1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [2.9606] _cell_length_b [2.9606] _cell_length_c [2.9606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnCu] _chemical_formula_sum '[Zn1 Cu1]' _cell_volume [25.9494] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ZnCu
13.5578
12.6347
11.8971
11.6722
mp-988
0
809127901075079.5
1327467563906250.8
1689193665812190.8
2010772022348085.5
data_[Si6N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.6603] _cell_length_b [7.6603] _cell_length_c [2.9251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Si3N4] _chemical_formula_sum '[Si6 N8]' _cell_volume [148.6489] _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 [ Si Si0 6 0.1749 0.4061 0.7500 1 N N1 6 0.0307 0.3299 0.2500 1 N N2 2 0.3333 0.6667 0.7500 1 ]
4.24399627234104
Ricci_MP
Si3N4
14.908
15.123
15.2277
15.3034
mp-988
1
611033998087450.9
1425181980120782.8
2524040858570421.0
4080822558051848.0
data_[Si6N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.6603] _cell_length_b [7.6603] _cell_length_c [2.9251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Si3N4] _chemical_formula_sum '[Si6 N8]' _cell_volume [148.6489] _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 [ Si Si0 6 0.1749 0.4061 0.7500 1 N N1 6 0.0307 0.3299 0.2500 1 N N2 2 0.3333 0.6667 0.7500 1 ]
4.24399627234104
Ricci_MP
Si3N4
14.7861
15.1539
15.4021
15.6107
mp-990
0
9093208855608.977
14168809948938.42
8160333879078.656
11134140619296.932
data_[Ho2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7417] _cell_length_b [3.7417] _cell_length_c [9.0506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [HoAu2] _chemical_formula_sum '[Ho2 Au4]' _cell_volume [126.7110] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Au Au1 4 0.0000 0.0000 0.3356 1 ]
0.0
Ricci_MP
HoAu2
12.9587
13.1513
12.9117
13.0467
mp-990
1
5704477865430.287
6867147497196.796
2399817313094.278
18987158104692.605
data_[Ho2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7417] _cell_length_b [3.7417] _cell_length_c [9.0506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [HoAu2] _chemical_formula_sum '[Ho2 Au4]' _cell_volume [126.7110] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Au Au1 4 0.0000 0.0000 0.3356 1 ]
0.0
Ricci_MP
HoAu2
12.7562
12.8368
12.3802
13.2785
mp-992
0
236475631977608.4
492737645891254.8
852269557801675.6
1425876207992656.2
data_[Ca1Ga2] 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 [P6/mmm] _cell_length_a [4.2984] _cell_length_b [4.2984] _cell_length_c [4.3879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CaGa2] _chemical_formula_sum '[Ca1 Ga2]' _cell_volume [70.2105] _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 [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
CaGa2
14.3738
14.6926
14.9306
15.1541
mp-992
1
226688400846172.6
479542386128728.56
834315226243899.4
1391321555368993.5
data_[Ca1Ga2] 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 [P6/mmm] _cell_length_a [4.2984] _cell_length_b [4.2984] _cell_length_c [4.3879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CaGa2] _chemical_formula_sum '[Ca1 Ga2]' _cell_volume [70.2105] _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 [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
CaGa2
14.3554
14.6808
14.9213
15.1434
mp-994
0
2941977723310.7383
11713035355611.855
24393005138858.016
47820590320488.26
data_[Y4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6797] _cell_length_b [5.6797] _cell_length_c [5.6797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YP] _chemical_formula_sum '[Y4 P4]' _cell_volume [183.2245] _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 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
YP
12.4686
13.0687
13.3873
13.6796
mp-994
1
13976715278989.768
32446342077491.95
66799838829503.49
139159286345561.58
data_[Y4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6797] _cell_length_b [5.6797] _cell_length_c [5.6797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YP] _chemical_formula_sum '[Y4 P4]' _cell_volume [183.2245] _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 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
YP
13.1454
13.5112
13.8248
14.1435
mp-996
0
791450297019910.0
1471807565116156.2
1796131113254484.0
1861076398835050.8
data_[Os2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.5165] _cell_length_b [4.5165] _cell_length_c [3.2224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [OsO2] _chemical_formula_sum '[Os2 O4]' _cell_volume [65.7322] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 2 0.0000 0.0000 0.0000 1 O O1 4 0.1916 0.8084 0.5000 1 ]
0.0
Ricci_MP
OsO2
14.8984
15.1679
15.2543
15.2698
mp-996
1
747167157902190.6
1377322640884460.0
1674215060101340.8
1748636028902673.0
data_[Os2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.5165] _cell_length_b [4.5165] _cell_length_c [3.2224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [OsO2] _chemical_formula_sum '[Os2 O4]' _cell_volume [65.7322] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 2 0.0000 0.0000 0.0000 1 O O1 4 0.1916 0.8084 0.5000 1 ]
0.0
Ricci_MP
OsO2
14.8734
15.139
15.2238
15.2427
mp-998
0
283954107315848.06
486791249804576.94
797329453180203.0
1168907975096944.5
data_[Al8Cu4] 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 [I4/mcm] _cell_length_a [6.0798] _cell_length_b [6.0798] _cell_length_c [4.8186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Al2Cu] _chemical_formula_sum '[Al8 Cu4]' _cell_volume [178.1163] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.1576 0.3424 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Al2Cu
14.4532
14.6873
14.9016
15.0678
mp-998
1
316915859053222.7
536115164582100.3
857247099189567.4
1222873404877221.0
data_[Al8Cu4] 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 [I4/mcm] _cell_length_a [6.0798] _cell_length_b [6.0798] _cell_length_c [4.8186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Al2Cu] _chemical_formula_sum '[Al8 Cu4]' _cell_volume [178.1163] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.1576 0.3424 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Al2Cu
14.5009
14.7293
14.9331
15.0874
mp-1000
0
1273433083533167.5
2295076979983993.0
3176665046414702.0
4178109701544376.0
data_[Ba4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0898] _cell_length_b [7.0898] _cell_length_c [7.0898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaTe] _chemical_formula_sum '[Ba4 Te4]' _cell_volume [356.3643] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.0000 0.5000 1 ]
1.5929952282401902
Ricci_MP
BaTe
15.105
15.3608
15.502
15.621
mp-1000
1
1048184339692360.0
2100913478358806.8
3085297396736671.5
4384258409687961.5
data_[Ba4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0898] _cell_length_b [7.0898] _cell_length_c [7.0898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaTe] _chemical_formula_sum '[Ba4 Te4]' _cell_volume [356.3643] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.0000 0.5000 1 ]
1.5929952282401902
Ricci_MP
BaTe
15.0204
15.3224
15.4893
15.6419
mp-1001
0
12065190418429.145
18567893299018.254
22569944916886.266
26210532741602.66
data_[Ba4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.2609] _cell_length_b [4.4839] _cell_length_c [7.3378] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0771] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaN2] _chemical_formula_sum '[Ba4 N8]' _cell_volume [230.6749] _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 0.2115 0.7500 1 N N1 8 0.2032 0.3517 0.4541 1 ]
0.0
Ricci_MP
BaN2
13.0815
13.2688
13.3535
13.4185
mp-1001
1
10077653137033.17
15315265667256.36
18028955960162.816
19509690715980.01
data_[Ba4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.2609] _cell_length_b [4.4839] _cell_length_c [7.3378] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0771] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaN2] _chemical_formula_sum '[Ba4 N8]' _cell_volume [230.6749] _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 0.2115 0.7500 1 N N1 8 0.2032 0.3517 0.4541 1 ]
0.0
Ricci_MP
BaN2
13.0034
13.1851
13.256
13.2903
mp-1005
0
420104540096072.0
679644578933683.4
1050781927290679.0
1632507735211850.0
data_[Fe4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.1480] _cell_length_b [3.0526] _cell_length_c [5.7591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [FeP] _chemical_formula_sum '[Fe4 P4]' _cell_volume [90.5034] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0011 0.2500 0.2016 1 P P1 4 0.1908 0.2500 0.5672 1 ]
0.0
Ricci_MP
FeP
14.6234
14.8323
15.0215
15.2129
mp-1005
1
460857232270006.2
707188536542909.1
1071769820613501.4
1649044072443231.2
data_[Fe4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.1480] _cell_length_b [3.0526] _cell_length_c [5.7591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [FeP] _chemical_formula_sum '[Fe4 P4]' _cell_volume [90.5034] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0011 0.2500 0.2016 1 P P1 4 0.1908 0.2500 0.5672 1 ]
0.0
Ricci_MP
FeP
14.6636
14.8495
15.0301
15.2172
mp-1007
0
10017047674512.863
22051166711513.68
45267700882083.22
93250257393453.44
data_[Dy4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2042] _cell_length_b [6.2042] _cell_length_c [6.2042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DySb] _chemical_formula_sum '[Dy4 Sb4]' _cell_volume [238.8143] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
DySb
13.0007
13.3434
13.6558
13.9697
mp-1007
1
12538989311522.783
40728758927898.1
86952624579225.52
179729395240268.0
data_[Dy4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2042] _cell_length_b [6.2042] _cell_length_c [6.2042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DySb] _chemical_formula_sum '[Dy4 Sb4]' _cell_volume [238.8143] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
DySb
13.0983
13.6099
13.9393
14.2546
mp-1008
0
1307700695255737.2
3408115713484203.5
6205798017609253.0
1.0867488507750256e+16
data_[Ni1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.1524] _cell_length_b [3.1524] _cell_length_c [3.1524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NiHg] _chemical_formula_sum '[Ni1 Hg1]' _cell_volume [31.3260] _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 [ Ni Ni0 1 0.5000 0.5000 0.5000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
NiHg
15.1165
15.5325
15.7928
16.0361
mp-1008
1
1297425712197044.2
3353161059353948.0
6124307908134405.0
1.0766721653116928e+16
data_[Ni1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.1524] _cell_length_b [3.1524] _cell_length_c [3.1524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NiHg] _chemical_formula_sum '[Ni1 Hg1]' _cell_volume [31.3260] _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 [ Ni Ni0 1 0.5000 0.5000 0.5000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
NiHg
15.1131
15.5255
15.7871
16.0321
mp-1009
0
181375138080749.3
430408574270091.8
751414896008541.0
1211132560204620.2
data_[Sr4Si24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4890] _cell_length_b [10.3316] _cell_length_c [11.7092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrSi6] _chemical_formula_sum '[Sr4 Si24]' _cell_volume [543.0594] _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 0.2756 0.2500 1 Si Si1 8 0.0000 0.0225 0.6007 1 Si Si2 8 0.0000 0.2461 0.5378 1 Si Si3 8 0.0000 0.4406 0.6473 1 ]
0.0
Ricci_MP
SrSi6
14.2586
14.6339
14.8759
15.0832
mp-1009
1
192803218419359.4
430883121559761.94
751367553627774.5
1217607335457444.5
data_[Sr4Si24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4890] _cell_length_b [10.3316] _cell_length_c [11.7092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrSi6] _chemical_formula_sum '[Sr4 Si24]' _cell_volume [543.0594] _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 0.2756 0.2500 1 Si Si1 8 0.0000 0.0225 0.6007 1 Si Si2 8 0.0000 0.2461 0.5378 1 Si Si3 8 0.0000 0.4406 0.6473 1 ]
0.0
Ricci_MP
SrSi6
14.2851
14.6344
14.8759
15.0855
mp-1010
0
9772353159179.744
29884469510298.91
62404782228126.414
128808583302862.3
data_[Mn2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9542] _cell_length_b [4.6330] _cell_length_c [5.3737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [MnB4] _chemical_formula_sum '[Mn2 B8]' _cell_volume [73.5500] _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 [ Mn Mn0 2 0.0000 0.0000 0.0000 1 B B1 8 0.0000 0.2029 0.3406 1 ]
0.0
Ricci_MP
MnB4
12.99
13.4754
13.7952
14.1099
mp-1010
1
9414310487153.432
28851177865008.55
60455205043201.82
125250320586302.05
data_[Mn2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9542] _cell_length_b [4.6330] _cell_length_c [5.3737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [MnB4] _chemical_formula_sum '[Mn2 B8]' _cell_volume [73.5500] _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 [ Mn Mn0 2 0.0000 0.0000 0.0000 1 B B1 8 0.0000 0.2029 0.3406 1 ]
0.0
Ricci_MP
MnB4
12.9738
13.4602
13.7814
14.0978
mp-1014
0
40180534576030.74
134031626294418.44
245698506416749.25
318418843781852.7
data_[Zr4Mn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9319] _cell_length_b [4.9319] _cell_length_c [8.2514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ZrMn2] _chemical_formula_sum '[Zr4 Mn8]' _cell_volume [173.8164] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.3333 0.6667 0.0642 1 Mn Mn1 6 0.1695 0.3390 0.7500 1 Mn Mn2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ZrMn2
13.604
14.1272
14.3904
14.503
mp-1014
1
40669528544542.66
130475892552940.16
240031677714159.5
314498986334059.44
data_[Zr4Mn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9319] _cell_length_b [4.9319] _cell_length_c [8.2514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ZrMn2] _chemical_formula_sum '[Zr4 Mn8]' _cell_volume [173.8164] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.3333 0.6667 0.0642 1 Mn Mn1 6 0.1695 0.3390 0.7500 1 Mn Mn2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ZrMn2
13.6093
14.1155
14.3803
14.4976
mp-1015
0
313628758090563.75
487798158539295.2
570806640934139.6
744957983372755.5
data_[Zr8Mn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9452] _cell_length_b [4.9452] _cell_length_c [16.4153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ZrMn2] _chemical_formula_sum '[Zr8 Mn16]' _cell_volume [347.6531] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0930 1 Zr Zr1 4 0.3333 0.6667 0.8433 1 Mn Mn2 6 0.0000 0.5000 0.0000 1 Mn Mn3 6 0.1639 0.3279 0.2500 1 Mn Mn4 4 0.3333 0.6667 0.1251 1 ]
0.0
Ricci_MP
ZrMn2
14.4964
14.6882
14.7565
14.8721
mp-1015
1
303899502257518.44
476410099744751.2
564073376555801.4
745181233518184.4
data_[Zr8Mn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9452] _cell_length_b [4.9452] _cell_length_c [16.4153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ZrMn2] _chemical_formula_sum '[Zr8 Mn16]' _cell_volume [347.6531] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0930 1 Zr Zr1 4 0.3333 0.6667 0.8433 1 Mn Mn2 6 0.0000 0.5000 0.0000 1 Mn Mn3 6 0.1639 0.3279 0.2500 1 Mn Mn4 4 0.3333 0.6667 0.1251 1 ]
0.0
Ricci_MP
ZrMn2
14.4827
14.678
14.7513
14.8723
mp-1017
0
2237571027326474.5
2794639665842378.5
3106041507606368.5
3373254835705863.5
data_[Zr6O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [5.6677] _cell_length_b [5.6677] _cell_length_c [5.2347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [Zr3O] _chemical_formula_sum '[Zr6 O2]' _cell_volume [145.6245] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 6 0.0000 0.3384 0.0000 1 O O1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
Zr3O
15.3498
15.4463
15.4922
15.528
mp-1017
1
2100299411572774.0
2733718478356942.5
3099625044062805.0
3395445255531001.0
data_[Zr6O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [5.6677] _cell_length_b [5.6677] _cell_length_c [5.2347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [Zr3O] _chemical_formula_sum '[Zr6 O2]' _cell_volume [145.6245] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 6 0.0000 0.3384 0.0000 1 O O1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
Zr3O
15.3223
15.4368
15.4913
15.5309
mp-1019
0
815108489077378.1
864282031946381.6
736380076977323.4
719520636567498.9
data_[Y8Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.1748] _cell_length_b [7.1748] _cell_length_c [7.1748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [YNi2] _chemical_formula_sum '[Y8 Ni16]' _cell_volume [369.3494] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.0000 0.0000 0.5000 1 Ni Ni1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
YNi2
14.9112
14.9367
14.8671
14.857
mp-1019
1
883718512779649.5
961554945098316.0
820162436615965.6
775525922598521.5
data_[Y8Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.1748] _cell_length_b [7.1748] _cell_length_c [7.1748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [YNi2] _chemical_formula_sum '[Y8 Ni16]' _cell_volume [369.3494] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.0000 0.0000 0.5000 1 Ni Ni1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
YNi2
14.9463
14.983
14.9139
14.8896
mp-1020
0
69857145559324.02
159780147388650.62
341247692987627.2
913744604656744.0
data_[Ta1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9044] _cell_length_b [3.9044] _cell_length_c [3.9044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaRh3] _chemical_formula_sum '[Ta1 Rh3]' _cell_volume [59.5212] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Rh Rh1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
TaRh3
13.8442
14.2035
14.5331
14.9608
mp-1020
1
71824478790548.28
159971010020215.2
344560817285702.5
925814280823400.0
data_[Ta1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9044] _cell_length_b [3.9044] _cell_length_c [3.9044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaRh3] _chemical_formula_sum '[Ta1 Rh3]' _cell_volume [59.5212] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Rh Rh1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
TaRh3
13.8563
14.204
14.5373
14.9665
mp-1022
0
456882406780627.8
505118585480609.5
515603758723684.3
501965766354806.0
data_[K8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4646] _cell_length_b [7.4646] _cell_length_c [7.4646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2S] _chemical_formula_sum '[K8 S4]' _cell_volume [415.9281] _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 [ K K0 8 0.2500 0.2500 0.2500 1 S S1 4 0.0000 0.0000 0.0000 1 ]
2.3229950230524103
Ricci_MP
K2S
14.6598
14.7034
14.7123
14.7007
mp-1022
1
178261162805477.38
474077194779419.2
841783197923388.4
1431300774351506.2
data_[K8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4646] _cell_length_b [7.4646] _cell_length_c [7.4646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2S] _chemical_formula_sum '[K8 S4]' _cell_volume [415.9281] _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 [ K K0 8 0.2500 0.2500 0.2500 1 S S1 4 0.0000 0.0000 0.0000 1 ]
2.3229950230524103
Ricci_MP
K2S
14.2511
14.6758
14.9252
15.1557
mp-1023
0
16213178227441.084
120886037852897.0
225625684273368.84
385310465647560.7
data_[Ho4Co34] 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_3/mmc] _cell_length_a [8.2797] _cell_length_b [8.2797] _cell_length_c [8.0820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ho2Co17] _chemical_formula_sum '[Ho4 Co34]' _cell_volume [479.8204] _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 [ Ho Ho0 2 0.0000 0.0000 0.2500 1 Ho Ho1 2 0.3333 0.6667 0.7500 1 Co Co2 12 0.0461 0.3744 0.2500 1 Co Co3 12 0.1666 0.3331 0.5220 1 Co Co4 6 0.0000 0.5000 0.0000 1 Co Co5 4 0.3333 0.6667 0.1065 1 ]
0.0
Ricci_MP
Ho2Co17
13.2099
14.0824
14.3534
14.5858
mp-1023
1
15872410165350.156
122605262010648.77
228732315040736.28
389690971971419.8
data_[Ho4Co34] 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_3/mmc] _cell_length_a [8.2797] _cell_length_b [8.2797] _cell_length_c [8.0820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ho2Co17] _chemical_formula_sum '[Ho4 Co34]' _cell_volume [479.8204] _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 [ Ho Ho0 2 0.0000 0.0000 0.2500 1 Ho Ho1 2 0.3333 0.6667 0.7500 1 Co Co2 12 0.0461 0.3744 0.2500 1 Co Co3 12 0.1666 0.3331 0.5220 1 Co Co4 6 0.0000 0.5000 0.0000 1 Co Co5 4 0.3333 0.6667 0.1065 1 ]
0.0
Ricci_MP
Ho2Co17
13.2006
14.0885
14.3593
14.5907
mp-1024
0
685558964353263.1
1599338947174904.8
2574740102218203.5
3994384128271308.0
data_[Ca6Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0493] _cell_length_b [4.0493] _cell_length_c [30.4634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaGe2] _chemical_formula_sum '[Ca6 Ge12]' _cell_volume [432.5774] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.0808 1 Ge Ge1 6 0.0000 0.0000 0.1852 1 Ge Ge2 6 0.0000 0.0000 0.3505 1 ]
0.0
Ricci_MP
CaGe2
14.836
15.2039
15.4107
15.6014
mp-1024
1
892910006901686.6
2198196391158630.0
3555577123298172.0
5386663938457993.0
data_[Ca6Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0493] _cell_length_b [4.0493] _cell_length_c [30.4634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaGe2] _chemical_formula_sum '[Ca6 Ge12]' _cell_volume [432.5774] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.0808 1 Ge Ge1 6 0.0000 0.0000 0.1852 1 Ge Ge2 6 0.0000 0.0000 0.3505 1 ]
0.0
Ricci_MP
CaGe2
14.9508
15.3421
15.5509
15.7313
mp-1025
0
150599299657812.28
581665532019323.4
1318700203485833.2
2798155920205348.5
data_[Th1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.8207] _cell_length_b [4.8207] _cell_length_c [3.4469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [ThAu2] _chemical_formula_sum '[Th1 Au2]' _cell_volume [69.3712] _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 [ Th Th0 1 0.0000 0.0000 0.0000 1 Au Au1 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
ThAu2
14.1778
14.7647
15.1201
15.4469
mp-1025
1
138914837569938.42
550927636488104.5
1284745176090441.2
2780102400468529.0
data_[Th1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.8207] _cell_length_b [4.8207] _cell_length_c [3.4469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [ThAu2] _chemical_formula_sum '[Th1 Au2]' _cell_volume [69.3712] _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 [ Th Th0 1 0.0000 0.0000 0.0000 1 Au Au1 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
ThAu2
14.1427
14.7411
15.1088
15.4441