Datasets:
c-bone
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ricci_pf

Dataset card Data Studio Files
xet
Community
1
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-4179
0
18090224939460.89
12360952937327.76
16456537692100.82
223558400991564.62
data_[Yb4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.0060] _cell_length_b [7.0060] _cell_length_c [6.1459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [YbPO4] _chemical_formula_sum '[Yb4 P4 O16]' _cell_volume [301.6682] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.5000 1 O O2 16 0.0000 0.1754 0.3472 1 ]
0.0
Ricci_MP
YbPO4
13.2574
13.0921
13.2163
14.3494
mp-4179
1
13752252475943.0
8379032835288.683
20395934535809.64
242159996174847.9
data_[Yb4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.0060] _cell_length_b [7.0060] _cell_length_c [6.1459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [YbPO4] _chemical_formula_sum '[Yb4 P4 O16]' _cell_volume [301.6682] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.5000 1 O O2 16 0.0000 0.1754 0.3472 1 ]
0.0
Ricci_MP
YbPO4
13.1384
12.9232
13.3095
14.3841
mp-4180
0
393603789867519.25
356552877574683.9
316422314593742.56
286754050249756.5
data_[Ca8Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5757] _cell_length_b [6.8156] _cell_length_c [10.5229] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3089] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ca2SiO4] _chemical_formula_sum '[Ca8 Si4 O16]' _cell_volume [355.3165] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2045 0.1589 0.9310 1 Ca Ca1 4 0.4812 0.5033 0.2025 1 Si Si2 4 0.1503 0.7190 0.9185 1 O O3 4 0.1717 0.2487 0.6956 1 O O4 4 0.2212 0.6693 0.5723 1 O O5 4 0.2251 0.0126 0.4441 1 O O6 4 0.3508 0.6679 0.3638 1 ]
4.67849404412559
Ricci_MP
Ca2SiO4
14.5951
14.5521
14.5003
14.4575
mp-4180
1
235417224625981.88
574930094363621.5
948753218137749.6
1442847789414607.2
data_[Ca8Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5757] _cell_length_b [6.8156] _cell_length_c [10.5229] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3089] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ca2SiO4] _chemical_formula_sum '[Ca8 Si4 O16]' _cell_volume [355.3165] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2045 0.1589 0.9310 1 Ca Ca1 4 0.4812 0.5033 0.2025 1 Si Si2 4 0.1503 0.7190 0.9185 1 O O3 4 0.1717 0.2487 0.6956 1 O O4 4 0.2212 0.6693 0.5723 1 O O5 4 0.2251 0.0126 0.4441 1 O O6 4 0.3508 0.6679 0.3638 1 ]
4.67849404412559
Ricci_MP
Ca2SiO4
14.3718
14.7596
14.9772
15.1592
mp-4181
0
1243974499286.5046
3547671639217.3022
21744344497604.13
120366294074467.44
data_[Pr4Cu2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9957] _cell_length_b [3.9957] _cell_length_c [12.4827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr2CuO4] _chemical_formula_sum '[Pr4 Cu2 O8]' _cell_volume [199.2978] _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 [ Pr Pr0 4 0.0000 0.0000 0.3504 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.5000 0.0000 1 O O3 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Pr2CuO4
12.0948
12.5499
13.3373
14.0805
mp-4181
1
2386934712799.011
5131006320571.397
17133116491613.002
97606347390778.69
data_[Pr4Cu2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9957] _cell_length_b [3.9957] _cell_length_c [12.4827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr2CuO4] _chemical_formula_sum '[Pr4 Cu2 O8]' _cell_volume [199.2978] _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 [ Pr Pr0 4 0.0000 0.0000 0.3504 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.5000 0.0000 1 O O3 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Pr2CuO4
12.3778
12.7102
13.2338
13.9895
mp-4182
0
1590780333196307.8
1900320147961264.8
2023107784204096.8
1173876136102946.5
data_[Cr3Ag3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5398] _cell_length_b [3.5398] _cell_length_c [20.4564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CrAgS2] _chemical_formula_sum '[Cr3 Ag3 S6]' _cell_volume [221.9790] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 3 0.0000 0.0000 0.0001 1 Ag Ag1 3 0.0000 0.0000 0.1539 1 S S2 3 0.0000 0.0000 0.2730 1 S S3 3 0.0000 0.0000 0.7323 1 ]
0.63169867061797
Ricci_MP
CrAgS2
15.2016
15.2788
15.306
15.0696
mp-4182
1
1066086742762486.0
2613100013292088.0
3909133637184801.5
4787011690023777.0
data_[Cr3Ag3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5398] _cell_length_b [3.5398] _cell_length_c [20.4564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CrAgS2] _chemical_formula_sum '[Cr3 Ag3 S6]' _cell_volume [221.9790] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 3 0.0000 0.0000 0.0001 1 Ag Ag1 3 0.0000 0.0000 0.1539 1 S S2 3 0.0000 0.0000 0.2730 1 S S3 3 0.0000 0.0000 0.7323 1 ]
0.63169867061797
Ricci_MP
CrAgS2
15.0278
15.4172
15.5921
15.6801
mp-4185
0
115963058331170.12
123906216490345.38
141362294631925.5
161216216694519.88
data_[Na6Sc2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6526] _cell_length_b [5.8822] _cell_length_c [9.9237] _cell_angle_alpha [90.0000] _cell_angle_beta [123.9184] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na3ScF6] _chemical_formula_sum '[Na6 Sc2 F12]' _cell_volume [273.8134] _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 [ Na Na0 4 0.2754 0.0552 0.7588 1 Na Na1 2 0.5000 0.0000 0.5000 1 Sc Sc2 2 0.0000 0.0000 0.0000 1 F F3 4 0.1036 0.0676 0.2291 1 F F4 4 0.2487 0.7148 0.0788 1 F F5 4 0.3497 0.1787 0.0544 1 ]
6.842003146374541
Ricci_MP
Na3ScF6
14.0643
14.0931
14.1503
14.2074
mp-4185
1
204431513592292.62
350316105340026.06
278809652322790.0
220113155567359.3
data_[Na6Sc2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6526] _cell_length_b [5.8822] _cell_length_c [9.9237] _cell_angle_alpha [90.0000] _cell_angle_beta [123.9184] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na3ScF6] _chemical_formula_sum '[Na6 Sc2 F12]' _cell_volume [273.8134] _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 [ Na Na0 4 0.2754 0.0552 0.7588 1 Na Na1 2 0.5000 0.0000 0.5000 1 Sc Sc2 2 0.0000 0.0000 0.0000 1 F F3 4 0.1036 0.0676 0.2291 1 F F4 4 0.2487 0.7148 0.0788 1 F F5 4 0.3497 0.1787 0.0544 1 ]
6.842003146374541
Ricci_MP
Na3ScF6
14.3105
14.5445
14.4453
14.3426
mp-4187
0
801661920253357.0
1002776169109380.6
1041481165998582.8
1006236718162770.8
data_[Ge8N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.4288] _cell_length_b [5.8348] _cell_length_c [5.1766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ge2N2O] _chemical_formula_sum '[Ge8 N8 O4]' _cell_volume [284.7909] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 8 0.1752 0.1543 0.1176 1 N N1 8 0.2090 0.1277 0.7689 1 O O2 4 0.0000 0.2413 0.1991 1 ]
2.60660567133326
Ricci_MP
Ge2N2O
14.904
15.0012
15.0177
15.0027
mp-4187
1
168347648452789.38
429994783053138.0
769598834040132.4
1333233022199580.2
data_[Ge8N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.4288] _cell_length_b [5.8348] _cell_length_c [5.1766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ge2N2O] _chemical_formula_sum '[Ge8 N8 O4]' _cell_volume [284.7909] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 8 0.1752 0.1543 0.1176 1 N N1 8 0.2090 0.1277 0.7689 1 O O2 4 0.0000 0.2413 0.1991 1 ]
2.60660567133326
Ricci_MP
Ge2N2O
14.2262
14.6335
14.8863
15.1249
mp-4189
0
221569732478888.9
253947498099164.62
287816834152043.94
344155821028350.94
data_[Dy6Fe1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.2274] _cell_length_b [8.2274] _cell_length_c [4.1420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Dy6FeSb2] _chemical_formula_sum '[Dy6 Fe1 Sb2]' _cell_volume [242.8105] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.2344 0.0000 1 Dy Dy1 3 0.0000 0.6009 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
Dy6FeSb2
14.3455
14.4047
14.4591
14.5368
mp-4189
1
214959597534045.9
239521382978086.0
274552219719333.25
348969422065336.9
data_[Dy6Fe1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.2274] _cell_length_b [8.2274] _cell_length_c [4.1420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Dy6FeSb2] _chemical_formula_sum '[Dy6 Fe1 Sb2]' _cell_volume [242.8105] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.2344 0.0000 1 Dy Dy1 3 0.0000 0.6009 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
Dy6FeSb2
14.3324
14.3793
14.4386
14.5428
mp-4190
0
1360796308545311.5
1246749052756726.5
1129110256093650.0
996288739505682.0
data_[Ca6Sn6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5707] _cell_length_b [5.5707] _cell_length_c [15.4856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CaSnO3] _chemical_formula_sum '[Ca6 Sn6 O18]' _cell_volume [416.1848] _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 0.3627 1 Sn Sn1 6 0.0000 0.0000 0.1543 1 O O2 18 0.0200 0.6321 0.4237 1 ]
2.9208971549162603
Ricci_MP
CaSnO3
15.1338
15.0958
15.0527
14.9984
mp-4190
1
187129530951973.72
490007523870872.56
855318689107940.0
1424883741273088.5
data_[Ca6Sn6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5707] _cell_length_b [5.5707] _cell_length_c [15.4856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CaSnO3] _chemical_formula_sum '[Ca6 Sn6 O18]' _cell_volume [416.1848] _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 0.3627 1 Sn Sn1 6 0.0000 0.0000 0.1543 1 O O2 18 0.0200 0.6321 0.4237 1 ]
2.9208971549162603
Ricci_MP
CaSnO3
14.2721
14.6902
14.9321
15.1538
mp-4192
0
689048459133175.0
1408968976323455.8
2033106750680318.8
2685088012186375.5
data_[Ca12As4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7444] _cell_length_b [9.5694] _cell_length_c [6.7424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ca3AsN] _chemical_formula_sum '[Ca12 As4 N4]' _cell_volume [435.1571] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2172 0.5196 0.2172 1 Ca Ca1 4 0.0061 0.7500 0.5381 1 As As2 4 0.0165 0.2500 0.9979 1 N N3 4 0.0000 0.0000 0.5000 1 ]
0.89400280533644
Ricci_MP
Ca3AsN
14.8382
15.1489
15.3082
15.429
mp-4192
1
538833467600225.3
1223135911536444.8
1907143022624512.8
2760700195005432.5
data_[Ca12As4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7444] _cell_length_b [9.5694] _cell_length_c [6.7424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ca3AsN] _chemical_formula_sum '[Ca12 As4 N4]' _cell_volume [435.1571] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2172 0.5196 0.2172 1 Ca Ca1 4 0.0061 0.7500 0.5381 1 As As2 4 0.0165 0.2500 0.9979 1 N N3 4 0.0000 0.0000 0.5000 1 ]
0.89400280533644
Ricci_MP
Ca3AsN
14.7315
15.0875
15.2804
15.441
mp-4194
0
73244704478420.5
27122811514097.047
6995553096595.699
4989743931511.596
data_[Zn8Cr16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.0433] _cell_length_b [10.0433] _cell_length_c [10.0433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Zn(CrS2)2] _chemical_formula_sum '[Zn8 Cr16 S32]' _cell_volume [1013.0385] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.0000 0.0000 0.5000 1 Cr Cr1 16 0.1250 0.1250 0.1250 1 S S2 32 0.1145 0.1145 0.8855 1 ]
0.0
Ricci_MP
Zn(CrS2)2
13.8648
13.4333
12.8448
12.6981
mp-4194
1
56605497873478.1
18821832188764.383
3649616097436.418
2924111922512.335
data_[Zn8Cr16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.0433] _cell_length_b [10.0433] _cell_length_c [10.0433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Zn(CrS2)2] _chemical_formula_sum '[Zn8 Cr16 S32]' _cell_volume [1013.0385] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.0000 0.0000 0.5000 1 Cr Cr1 16 0.1250 0.1250 0.1250 1 S S2 32 0.1145 0.1145 0.8855 1 ]
0.0
Ricci_MP
Zn(CrS2)2
13.7529
13.2747
12.5622
12.466
mp-4196
0
66172562709654.79
208095617998884.88
415812778879744.5
688158471541883.6
data_[Nd4Fe4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1038] _cell_length_b [16.9607] _cell_length_c [4.0287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NdFeSi2] _chemical_formula_sum '[Nd4 Fe4 Si8]' _cell_volume [280.4131] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.1077 0.2500 1 Fe Fe1 4 0.0000 0.2503 0.7500 1 Si Si2 4 0.0000 0.3108 0.2500 1 Si Si3 4 0.0000 0.4621 0.2500 1 ]
0.0
Ricci_MP
NdFeSi2
13.8207
14.3183
14.6189
14.8377
mp-4196
1
61911004668788.53
194857578327977.72
394674425321497.2
654982254688100.5
data_[Nd4Fe4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1038] _cell_length_b [16.9607] _cell_length_c [4.0287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NdFeSi2] _chemical_formula_sum '[Nd4 Fe4 Si8]' _cell_volume [280.4131] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.1077 0.2500 1 Fe Fe1 4 0.0000 0.2503 0.7500 1 Si Si2 4 0.0000 0.3108 0.2500 1 Si Si3 4 0.0000 0.4621 0.2500 1 ]
0.0
Ricci_MP
NdFeSi2
13.7918
14.2897
14.5962
14.8162
mp-4198
0
1140453776169110.8
1464253669391519.8
715064798106973.2
945544345696.7104
data_[Ag6P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [6.1159] _cell_length_b [6.1159] _cell_length_c [6.1159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [218] _chemical_formula_structural [Ag3PO4] _chemical_formula_sum '[Ag6 P2 O8]' _cell_volume [228.7619] _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 [ Ag Ag0 6 0.0000 0.5000 0.2500 1 P P1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1480 0.1480 0.8520 1 ]
0.17450660469418
Ricci_MP
Ag3PO4
15.0571
15.1656
14.8543
11.9757
mp-4198
1
185338757449912.2
494394948199247.3
833868763582832.5
1134599691083731.5
data_[Ag6P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [6.1159] _cell_length_b [6.1159] _cell_length_c [6.1159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [218] _chemical_formula_structural [Ag3PO4] _chemical_formula_sum '[Ag6 P2 O8]' _cell_volume [228.7619] _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 [ Ag Ag0 6 0.0000 0.5000 0.2500 1 P P1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1480 0.1480 0.8520 1 ]
0.17450660469418
Ricci_MP
Ag3PO4
14.268
14.6941
14.9211
15.0548
mp-4199
0
232199132524491.7
178937322662400.78
153743248081940.84
131330459879391.92
data_[Na8S8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6206] _cell_length_b [8.2421] _cell_length_c [6.5224] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3367] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2S2O3] _chemical_formula_sum '[Na8 S8 O12]' _cell_volume [459.6312] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0861 0.6210 0.2922 1 Na Na1 4 0.4540 0.1980 0.8762 1 S S2 4 0.2129 0.1031 0.5171 1 S S3 4 0.2664 0.5484 0.7920 1 O O4 4 0.1164 0.5878 0.6597 1 O O5 4 0.3379 0.7016 0.8799 1 O O6 4 0.3781 0.0362 0.1718 1 ]
4.05929900439129
Ricci_MP
Na2S2O3
14.3659
14.2527
14.1868
14.1184
mp-4199
1
191726246006237.6
554050534480276.3
893761259190105.6
1100513858243110.6
data_[Na8S8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6206] _cell_length_b [8.2421] _cell_length_c [6.5224] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3367] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2S2O3] _chemical_formula_sum '[Na8 S8 O12]' _cell_volume [459.6312] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0861 0.6210 0.2922 1 Na Na1 4 0.4540 0.1980 0.8762 1 S S2 4 0.2129 0.1031 0.5171 1 S S3 4 0.2664 0.5484 0.7920 1 O O4 4 0.1164 0.5878 0.6597 1 O O5 4 0.3379 0.7016 0.8799 1 O O6 4 0.3781 0.0362 0.1718 1 ]
4.05929900439129
Ricci_MP
Na2S2O3
14.2827
14.7435
14.9512
15.0416
mp-4200
0
721625500312234.4
1066622961163021.6
1345056046103942.8
1607259245501946.0
data_[Sc4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.6681] _cell_length_b [6.6681] _cell_length_c [5.8299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [ScPO4] _chemical_formula_sum '[Sc4 P4 O16]' _cell_volume [259.2200] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.5000 1 O O2 16 0.0000 0.1793 0.3306 1 ]
4.505103106169671
Ricci_MP
ScPO4
14.8583
15.028
15.1287
15.2061
mp-4200
1
1133675951105662.5
1170142514846716.0
1098443008433407.0
964837324220446.0
data_[Sc4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.6681] _cell_length_b [6.6681] _cell_length_c [5.8299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [ScPO4] _chemical_formula_sum '[Sc4 P4 O16]' _cell_volume [259.2200] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.5000 1 O O2 16 0.0000 0.1793 0.3306 1 ]
4.505103106169671
Ricci_MP
ScPO4
15.0545
15.0682
15.0408
14.9845
mp-4202
0
363469596368698.2
335709375516506.56
302237813112892.94
269194787671972.4
data_[Ba8Al16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.5847] _cell_length_b [10.5847] _cell_length_c [8.8741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [173] _chemical_formula_structural [BaAl2O4] _chemical_formula_sum '[Ba8 Al16 O32]' _cell_volume [861.0196] _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 [ Ba Ba0 6 0.0083 0.5010 0.7578 1 Ba Ba1 2 0.0000 0.0000 0.2481 1 Al Al2 6 0.1537 0.3283 0.4509 1 Al Al3 6 0.1548 0.3309 0.0645 1 Al Al4 2 0.3333 0.6667 0.5466 1 Al Al5 2 0.3333 0.6667 0.9477 1 O O6 6 0.0005 0.6877 0.0476 1 O O7 6 0.0026 0.1812 0.9803 1 O O8 6 0.1104 0.3214 0.2577 1 O O9 6 0.1803 0.5007 0.0022 1 O O10 6 0.1828 0.6855 0.4895 1 O O11 2 0.3333 0.6667 0.7471 1 ]
4.096905136885811
Ricci_MP
BaAl2O4
14.5605
14.526
14.4803
14.4301
mp-4202
1
225621390506064.4
569438845535374.1
975217573453122.6
1563651191893573.0
data_[Ba8Al16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.5847] _cell_length_b [10.5847] _cell_length_c [8.8741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [173] _chemical_formula_structural [BaAl2O4] _chemical_formula_sum '[Ba8 Al16 O32]' _cell_volume [861.0196] _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 [ Ba Ba0 6 0.0083 0.5010 0.7578 1 Ba Ba1 2 0.0000 0.0000 0.2481 1 Al Al2 6 0.1537 0.3283 0.4509 1 Al Al3 6 0.1548 0.3309 0.0645 1 Al Al4 2 0.3333 0.6667 0.5466 1 Al Al5 2 0.3333 0.6667 0.9477 1 O O6 6 0.0005 0.6877 0.0476 1 O O7 6 0.0026 0.1812 0.9803 1 O O8 6 0.1104 0.3214 0.2577 1 O O9 6 0.1803 0.5007 0.0022 1 O O10 6 0.1828 0.6855 0.4895 1 O O11 2 0.3333 0.6667 0.7471 1 ]
4.096905136885811
Ricci_MP
BaAl2O4
14.3534
14.7554
14.9891
15.1941
mp-4206
0
221035784224583.2
469678398909544.2
798495287984099.1
1480264349954340.0
data_[U2As4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9993] _cell_length_b [3.9993] _cell_length_c [9.5469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [UAs2Pd] _chemical_formula_sum '[U2 As4 Pd2]' _cell_volume [152.6991] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.5000 0.2357 1 As As1 2 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.6894 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
UAs2Pd
14.3445
14.6718
14.9023
15.1703
mp-4206
1
237937283092210.97
489490449138169.2
814966224906979.1
1488676280080333.8
data_[U2As4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9993] _cell_length_b [3.9993] _cell_length_c [9.5469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [UAs2Pd] _chemical_formula_sum '[U2 As4 Pd2]' _cell_volume [152.6991] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.5000 0.2357 1 As As1 2 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.6894 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
UAs2Pd
14.3765
14.6897
14.9111
15.1728
mp-4207
0
167265826787698.66
427548624678263.8
812521161025932.0
1339397576360740.2
data_[U2Sb4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3641] _cell_length_b [4.3641] _cell_length_c [9.6551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [USb2Pd] _chemical_formula_sum '[U2 Sb4 Pd2]' _cell_volume [183.8860] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.5000 0.7484 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.3216 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
USb2Pd
14.2234
14.631
14.9098
15.1269
mp-4207
1
160350192005675.47
423817046494172.5
803922074463681.4
1323051717138596.8
data_[U2Sb4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3641] _cell_length_b [4.3641] _cell_length_c [9.6551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [USb2Pd] _chemical_formula_sum '[U2 Sb4 Pd2]' _cell_volume [183.8860] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.5000 0.7484 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.3216 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
USb2Pd
14.2051
14.6272
14.9052
15.1216
mp-4208
0
206037784993553.03
581994015716841.0
825851638429965.0
1096950872989284.0
data_[Ca8Ru4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [12.6096] _cell_length_b [5.3351] _cell_length_c [5.3384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ca2RuO4] _chemical_formula_sum '[Ca8 Ru4 O16]' _cell_volume [359.1374] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.1536 0.0000 0.5000 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0000 0.1811 0.3187 1 O O3 8 0.1659 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ca2RuO4
14.3139
14.7649
14.9169
15.0402
mp-4208
1
199810881150510.6
594611487180290.1
860646032425010.1
1152869806603592.2
data_[Ca8Ru4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [12.6096] _cell_length_b [5.3351] _cell_length_c [5.3384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ca2RuO4] _chemical_formula_sum '[Ca8 Ru4 O16]' _cell_volume [359.1374] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.1536 0.0000 0.5000 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0000 0.1811 0.3187 1 O O3 8 0.1659 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ca2RuO4
14.3006
14.7742
14.9348
15.0618
mp-4210
0
538889472389.63983
1363889536292.556
3218964765495.037
28026399263686.56
data_[Sm4Cu2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9365] _cell_length_b [3.9365] _cell_length_c [12.1159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm2CuO4] _chemical_formula_sum '[Sm4 Cu2 O8]' _cell_volume [187.7464] _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 [ Sm Sm0 4 0.0000 0.0000 0.3495 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.5000 0.0000 1 O O3 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Sm2CuO4
11.7315
12.1348
12.5077
13.4476
mp-4210
1
982099883989.1958
2463049141611.414
4076144644446.51
21794498227957.96
data_[Sm4Cu2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9365] _cell_length_b [3.9365] _cell_length_c [12.1159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm2CuO4] _chemical_formula_sum '[Sm4 Cu2 O8]' _cell_volume [187.7464] _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 [ Sm Sm0 4 0.0000 0.0000 0.3495 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.5000 0.0000 1 O O3 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Sm2CuO4
11.9922
12.3915
12.6102
13.3383
mp-4212
0
392857725898548.8
236770911329651.4
165003562367586.72
166738049958496.28
data_[Nb12Co16B28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2066] _cell_length_b [18.4037] _cell_length_c [8.8927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nb3Co4B7] _chemical_formula_sum '[Nb12 Co16 B28]' _cell_volume [524.7846] _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 [ Nb Nb0 8 0.0000 0.4192 0.5551 1 Nb Nb1 4 0.0000 0.3020 0.2500 1 Co Co2 8 0.0000 0.1990 0.5051 1 Co Co3 4 0.0000 0.1562 0.2500 1 Co Co4 4 0.0000 0.4578 0.2500 1 B B5 8 0.0000 0.0154 0.5934 1 B B6 8 0.0000 0.1097 0.6477 1 B B7 8 0.0000 0.2899 0.6448 1 B B8 4 0.0000 0.0446 0.2500 1 ]
0.0
Ricci_MP
Nb3Co4B7
14.5942
14.3743
14.2175
14.222
mp-4212
1
384449933532376.94
228747488090777.9
155625738791046.4
158047566377232.22
data_[Nb12Co16B28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2066] _cell_length_b [18.4037] _cell_length_c [8.8927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nb3Co4B7] _chemical_formula_sum '[Nb12 Co16 B28]' _cell_volume [524.7846] _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 [ Nb Nb0 8 0.0000 0.4192 0.5551 1 Nb Nb1 4 0.0000 0.3020 0.2500 1 Co Co2 8 0.0000 0.1990 0.5051 1 Co Co3 4 0.0000 0.1562 0.2500 1 Co Co4 4 0.0000 0.4578 0.2500 1 B B5 8 0.0000 0.0154 0.5934 1 B B6 8 0.0000 0.1097 0.6477 1 B B7 8 0.0000 0.2899 0.6448 1 B B8 4 0.0000 0.0446 0.2500 1 ]
0.0
Ricci_MP
Nb3Co4B7
14.5848
14.3594
14.1921
14.1988
mp-4214
0
24092691227569.53
68913876482513.56
91655736070884.28
88541301268036.62
data_[Lu8Fe56B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.7004] _cell_length_b [8.7004] _cell_length_c [11.7748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Lu2Fe14B] _chemical_formula_sum '[Lu8 Fe56 B4]' _cell_volume [891.3276] _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 [ Lu Lu0 4 0.1435 0.8565 0.0000 1 Lu Lu1 4 0.2340 0.7660 0.5000 1 Fe Fe2 16 0.0373 0.3580 0.1738 1 Fe Fe3 16 0.0656 0.2757 0.3744 1 Fe Fe4 8 0.0969 0.0969 0.1981 1 Fe Fe5 8 0.1832 0.8168 0.2540 1 Fe Fe6 4 0.0000 0.0000 0.3838 1 Fe Fe7 4 0.0000 0.5000 0.0000 1 B B8 4 0.1254 0.1254 0.5000 1 ]
0.0
Ricci_MP
Lu2Fe14B
13.3819
13.8383
13.9622
13.9471
mp-4214
1
23603914519380.598
68255309396113.625
91283527488984.3
88804415289387.23
data_[Lu8Fe56B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.7004] _cell_length_b [8.7004] _cell_length_c [11.7748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Lu2Fe14B] _chemical_formula_sum '[Lu8 Fe56 B4]' _cell_volume [891.3276] _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 [ Lu Lu0 4 0.1435 0.8565 0.0000 1 Lu Lu1 4 0.2340 0.7660 0.5000 1 Fe Fe2 16 0.0373 0.3580 0.1738 1 Fe Fe3 16 0.0656 0.2757 0.3744 1 Fe Fe4 8 0.0969 0.0969 0.1981 1 Fe Fe5 8 0.1832 0.8168 0.2540 1 Fe Fe6 4 0.0000 0.0000 0.3838 1 Fe Fe7 4 0.0000 0.5000 0.0000 1 B B8 4 0.1254 0.1254 0.5000 1 ]
0.0
Ricci_MP
Lu2Fe14B
13.373
13.8341
13.9604
13.9484
mp-4219
0
358808458612361.6
217412797097949.2
59107212514820.37
35544703123899.7
data_[Ce2Ge2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.4701] _cell_length_b [4.4701] _cell_length_c [7.9730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [CeGeAu] _chemical_formula_sum '[Ce2 Ge2 Au2]' _cell_volume [137.9731] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0028 1 Ge Ge1 2 0.3333 0.6667 0.7287 1 Au Au2 2 0.3333 0.6667 0.2717 1 ]
0.0
Ricci_MP
CeGeAu
14.5549
14.3373
13.7716
13.5508
mp-4219
1
355458794150738.3
219455492924118.53
60416969078691.945
31460777436364.08
data_[Ce2Ge2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.4701] _cell_length_b [4.4701] _cell_length_c [7.9730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [CeGeAu] _chemical_formula_sum '[Ce2 Ge2 Au2]' _cell_volume [137.9731] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0028 1 Ge Ge1 2 0.3333 0.6667 0.7287 1 Au Au2 2 0.3333 0.6667 0.2717 1 ]
0.0
Ricci_MP
CeGeAu
14.5508
14.3413
13.7812
13.4978
mp-4223
0
135168508035364.28
106153299336152.3
90024736301601.86
74831918817694.81
data_[Na24P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1c] _cell_length_a [10.9430] _cell_length_b [10.9430] _cell_length_c [6.8776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [114] _chemical_formula_structural [Na3PO4] _chemical_formula_sum '[Na24 P8 O32]' _cell_volume [823.5935] _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 0.0355 0.2580 0.3044 1 Na Na1 8 0.2166 0.7588 0.0382 1 Na Na2 4 0.0000 0.5000 0.0508 1 Na Na3 2 0.0000 0.0000 0.0000 1 Na Na4 2 0.0000 0.0000 0.5000 1 P P5 8 0.0148 0.7363 0.7698 1 O O6 8 0.0149 0.2090 0.9729 1 O O7 8 0.0814 0.8338 0.6416 1 O O8 8 0.1035 0.6249 0.7962 1 O O9 8 0.1048 0.3082 0.6678 1 ]
4.172702446627841
Ricci_MP
Na3PO4
14.1309
14.0259
13.9544
13.8741
mp-4223
1
323415648602921.8
770823911257175.0
1249535653613314.2
1906989675884107.2
data_[Na24P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1c] _cell_length_a [10.9430] _cell_length_b [10.9430] _cell_length_c [6.8776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [114] _chemical_formula_structural [Na3PO4] _chemical_formula_sum '[Na24 P8 O32]' _cell_volume [823.5935] _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 0.0355 0.2580 0.3044 1 Na Na1 8 0.2166 0.7588 0.0382 1 Na Na2 4 0.0000 0.5000 0.0508 1 Na Na3 2 0.0000 0.0000 0.0000 1 Na Na4 2 0.0000 0.0000 0.5000 1 P P5 8 0.0148 0.7363 0.7698 1 O O6 8 0.0149 0.2090 0.9729 1 O O7 8 0.0814 0.8338 0.6416 1 O O8 8 0.1035 0.6249 0.7962 1 O O9 8 0.1048 0.3082 0.6678 1 ]
4.172702446627841
Ricci_MP
Na3PO4
14.5098
14.887
15.0967
15.2803
mp-4226
0
1095548790235569.6
1571604643022556.2
1850947531068864.8
1511687222171021.2
data_[Li1Cr1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.5082] _cell_length_b [3.5082] _cell_length_c [5.9793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiCrS2] _chemical_formula_sum '[Li1 Cr1 S2]' _cell_volume [63.7299] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 S S2 2 0.3333 0.6667 0.2216 1 ]
0.6579984731186601
Ricci_MP
LiCrS2
15.0396
15.1963
15.2674
15.1795
mp-4226
1
826928293720835.4
1836977997343128.0
2783549290296835.5
3499237324516012.5
data_[Li1Cr1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.5082] _cell_length_b [3.5082] _cell_length_c [5.9793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiCrS2] _chemical_formula_sum '[Li1 Cr1 S2]' _cell_volume [63.7299] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 S S2 2 0.3333 0.6667 0.2216 1 ]
0.6579984731186601
Ricci_MP
LiCrS2
14.9175
15.2641
15.4446
15.544
mp-4227
0
100014949985336.2
238970632858115.84
334936147960324.8
474803683294125.3
data_[Ba2V2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.7468] _cell_length_b [6.7468] _cell_length_c [5.7287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BaVS3] _chemical_formula_sum '[Ba2 V2 S6]' _cell_volume [225.8328] _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 [ Ba Ba0 2 0.3333 0.6667 0.7500 1 V V1 2 0.0000 0.0000 0.0000 1 S S2 6 0.1627 0.3253 0.2500 1 ]
0.0
Ricci_MP
BaVS3
14.0001
14.3783
14.525
14.6765
mp-4227
1
97125236618503.6
238170604575591.2
338940511043713.2
484544585190350.5
data_[Ba2V2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.7468] _cell_length_b [6.7468] _cell_length_c [5.7287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BaVS3] _chemical_formula_sum '[Ba2 V2 S6]' _cell_volume [225.8328] _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 [ Ba Ba0 2 0.3333 0.6667 0.7500 1 V V1 2 0.0000 0.0000 0.0000 1 S S2 6 0.1627 0.3253 0.2500 1 ]
0.0
Ricci_MP
BaVS3
13.9873
14.3769
14.5301
14.6853
mp-4230
0
75965255558572.72
103067756744311.69
94437573414486.7
43235820017279.86
data_[Sc3Tl1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5580] _cell_length_b [4.5580] _cell_length_c [4.5580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sc3TlC] _chemical_formula_sum '[Sc3 Tl1 C1]' _cell_volume [94.6927] _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 [ Sc Sc0 3 0.0000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 C C2 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Sc3TlC
13.8806
14.0131
13.9751
13.6358
mp-4230
1
270921014016591.12
197535270016424.25
105457907197960.92
60098947893088.71
data_[Sc3Tl1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5580] _cell_length_b [4.5580] _cell_length_c [4.5580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sc3TlC] _chemical_formula_sum '[Sc3 Tl1 C1]' _cell_volume [94.6927] _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 [ Sc Sc0 3 0.0000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 C C2 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Sc3TlC
14.4328
14.2956
14.0231
13.7789
mp-4233
0
25576705003843.504
71038968859636.6
113268252466278.3
193955626759995.75
data_[K2Mn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6693] _cell_length_b [4.6693] _cell_length_c [8.2981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [KMnSb] _chemical_formula_sum '[K2 Mn2 Sb2]' _cell_volume [180.9165] _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 [ K K0 2 0.0000 0.5000 0.3456 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.8137 1 ]
0.0
Ricci_MP
KMnSb
13.4078
13.8515
14.0541
14.2877
mp-4233
1
25202648810271.34
72580635753475.7
117037783772036.05
203434883296225.75
data_[K2Mn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6693] _cell_length_b [4.6693] _cell_length_c [8.2981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [KMnSb] _chemical_formula_sum '[K2 Mn2 Sb2]' _cell_volume [180.9165] _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 [ K K0 2 0.0000 0.5000 0.3456 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.8137 1 ]
0.0
Ricci_MP
KMnSb
13.4014
13.8608
14.0683
14.3084
mp-4236
0
662521534362837.8
720817730635514.1
696316814451152.0
646456513217337.2
data_[Ba3Zn3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [5.9723] _cell_length_b [5.9723] _cell_length_c [6.8270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [152] _chemical_formula_structural [BaZnO2] _chemical_formula_sum '[Ba3 Zn3 O6]' _cell_volume [210.8840] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.6540 0.1667 1 Zn Zn1 3 0.0000 0.5841 0.6667 1 O O2 6 0.1239 0.4212 0.8762 1 ]
2.27110291403139
Ricci_MP
BaZnO2
14.8212
14.8578
14.8428
14.8105
mp-4236
1
194157964848490.38
501192968707205.94
870503417811588.0
1451692355625395.2
data_[Ba3Zn3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [5.9723] _cell_length_b [5.9723] _cell_length_c [6.8270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [152] _chemical_formula_structural [BaZnO2] _chemical_formula_sum '[Ba3 Zn3 O6]' _cell_volume [210.8840] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.6540 0.1667 1 Zn Zn1 3 0.0000 0.5841 0.6667 1 O O2 6 0.1239 0.4212 0.8762 1 ]
2.27110291403139
Ricci_MP
BaZnO2
14.2882
14.7
14.9398
15.1619
mp-4243
0
1109582922365581.0
2253958970258594.0
3092724132116270.5
3902267515143482.5
data_[Ca4Ir4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2156] _cell_length_b [9.8669] _cell_length_c [7.3836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaIrO3] _chemical_formula_sum '[Ca4 Ir4 O12]' _cell_volume [234.2705] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2504 0.2500 1 Ir Ir1 4 0.0000 0.5000 0.0000 1 O O2 8 0.0000 0.1255 0.5497 1 O O3 4 0.0000 0.4217 0.7500 1 ]
0.0
Ricci_MP
CaIrO3
15.0452
15.3529
15.4903
15.5913
mp-4243
1
1129534087383275.2
2287880225164696.5
3141717707030122.5
3971647205157225.5
data_[Ca4Ir4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2156] _cell_length_b [9.8669] _cell_length_c [7.3836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaIrO3] _chemical_formula_sum '[Ca4 Ir4 O12]' _cell_volume [234.2705] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2504 0.2500 1 Ir Ir1 4 0.0000 0.5000 0.0000 1 O O2 8 0.0000 0.1255 0.5497 1 O O3 4 0.0000 0.4217 0.7500 1 ]
0.0
Ricci_MP
CaIrO3
15.0529
15.3594
15.4972
15.599
mp-4247
0
432233404580009.0
778661716391329.4
1062484572305180.6
1225675786430048.8
data_[Na2Zn2Sb2] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4613] _cell_length_b [4.4613] _cell_length_c [7.5552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NaZnSb] _chemical_formula_sum '[Na2 Zn2 Sb2]' _cell_volume [150.3755] _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 [ Na Na0 2 0.0000 0.5000 0.3449 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.7768 1 ]
0.0
Ricci_MP
NaZnSb
14.6357
14.8913
15.0263
15.0884
mp-4247
1
148662677477552.34
281372866739294.6
379777656103281.8
419940141213811.2
data_[Na2Zn2Sb2] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4613] _cell_length_b [4.4613] _cell_length_c [7.5552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NaZnSb] _chemical_formula_sum '[Na2 Zn2 Sb2]' _cell_volume [150.3755] _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 [ Na Na0 2 0.0000 0.5000 0.3449 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.7768 1 ]
0.0
Ricci_MP
NaZnSb
14.1722
14.4493
14.5795
14.6232
mp-4248
0
723770985728363.0
1821105853596316.0
3090801042726404.0
4944571504977672.0
data_[Y2Co2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.5880] _cell_length_b [4.5141] _cell_length_c [5.9955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [YCoC2] _chemical_formula_sum '[Y2 Co2 C4]' _cell_volume [97.1072] _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 [ Y Y0 2 0.0000 0.0000 0.0022 1 Co Co1 2 0.5000 0.0000 0.3853 1 C C2 4 0.5000 0.1528 0.6962 1 ]
0.0
Ricci_MP
YCoC2
14.8596
15.2603
15.4901
15.6941
mp-4248
1
730979253418171.6
1824705161880752.0
3088554606705841.0
4932784858530743.0
data_[Y2Co2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.5880] _cell_length_b [4.5141] _cell_length_c [5.9955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [YCoC2] _chemical_formula_sum '[Y2 Co2 C4]' _cell_volume [97.1072] _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 [ Y Y0 2 0.0000 0.0000 0.0022 1 Co Co1 2 0.5000 0.0000 0.3853 1 C C2 4 0.5000 0.1528 0.6962 1 ]
0.0
Ricci_MP
YCoC2
14.8639
15.2612
15.4898
15.6931
mp-4249
0
608196027012201.4
537925923878657.8
473552880360893.44
399282856958339.8
data_[Hg2C4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.1112] _cell_length_b [5.3505] _cell_length_c [6.7733] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7180] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Hg(CO2)2] _chemical_formula_sum '[Hg2 C4 O8]' _cell_volume [175.4356] _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 [ Hg Hg0 2 0.5000 0.0000 0.0000 1 C C1 4 0.0492 0.1275 0.4679 1 O O2 4 0.1121 0.7381 0.6661 1 O O3 4 0.3073 0.1735 0.5691 1 ]
2.53750236202079
Ricci_MP
Hg(CO2)2
14.784
14.7307
14.6754
14.6013
mp-4249
1
1218947208205237.2
1964309475246786.0
2328960553135413.0
2524612635684090.0
data_[Hg2C4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.1112] _cell_length_b [5.3505] _cell_length_c [6.7733] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7180] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Hg(CO2)2] _chemical_formula_sum '[Hg2 C4 O8]' _cell_volume [175.4356] _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 [ Hg Hg0 2 0.5000 0.0000 0.0000 1 C C1 4 0.0492 0.1275 0.4679 1 O O2 4 0.1121 0.7381 0.6661 1 O O3 4 0.3073 0.1735 0.5691 1 ]
2.53750236202079
Ricci_MP
Hg(CO2)2
15.086
15.2932
15.3672
15.4022
mp-4252
0
1258544999141365.8
1680712615505728.2
1699669075489821.2
1526098634999388.0
data_[Sn4P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6306] _cell_length_b [7.7314] _cell_length_c [11.4074] _cell_angle_alpha [90.0000] _cell_angle_beta [124.0593] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SnPS3] _chemical_formula_sum '[Sn4 P4 S12]' _cell_volume [484.4700] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.2615 0.6418 0.2234 1 P P1 4 0.3723 0.1041 0.4288 1 S S2 4 0.1373 0.5030 0.7356 1 S S3 4 0.2057 0.1843 0.5260 1 S S4 4 0.4115 0.7035 0.5636 1 ]
1.76219561308167
Ricci_MP
SnPS3
15.0999
15.2255
15.2304
15.1836
mp-4252
1
1051792997118433.4
1793976442031628.0
2420854274184304.5
3032892727871408.5
data_[Sn4P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6306] _cell_length_b [7.7314] _cell_length_c [11.4074] _cell_angle_alpha [90.0000] _cell_angle_beta [124.0593] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SnPS3] _chemical_formula_sum '[Sn4 P4 S12]' _cell_volume [484.4700] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.2615 0.6418 0.2234 1 P P1 4 0.3723 0.1041 0.4288 1 S S2 4 0.1373 0.5030 0.7356 1 S S3 4 0.2057 0.1843 0.5260 1 S S4 4 0.4115 0.7035 0.5636 1 ]
1.76219561308167
Ricci_MP
SnPS3
15.0219
15.2538
15.384
15.4819
mp-4253
0
121858141573079.36
319712379864478.44
501010034910669.6
737830351755034.1
data_[V4Cr8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.8461] _cell_length_b [9.1804] _cell_length_c [7.1005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [V(CrC)2] _chemical_formula_sum '[V4 Cr8 C8]' _cell_volume [185.5222] _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 4 0.0000 0.4041 0.2500 1 Cr Cr1 8 0.0000 0.1407 0.0717 1 C C2 4 0.0000 0.2505 0.7500 1 C C3 4 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
V(CrC)2
14.0859
14.5048
14.6998
14.868
mp-4253
1
123438424132486.8
327695263354100.5
512847007829342.0
750718576129821.4
data_[V4Cr8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.8461] _cell_length_b [9.1804] _cell_length_c [7.1005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [V(CrC)2] _chemical_formula_sum '[V4 Cr8 C8]' _cell_volume [185.5222] _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 4 0.0000 0.4041 0.2500 1 Cr Cr1 8 0.0000 0.1407 0.0717 1 C C2 4 0.0000 0.2505 0.7500 1 C C3 4 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
V(CrC)2
14.0915
14.5155
14.71
14.8755
mp-4255
0
1615082627508990.0
2055192865804368.0
2290933079422986.5
1646478561559233.2
data_[Ba2Cu4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9194] _cell_length_b [3.9194] _cell_length_c [12.6315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(CuS)2] _chemical_formula_sum '[Ba2 Cu4 S4]' _cell_volume [194.0432] _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 [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 S S2 4 0.0000 0.0000 0.3604 1 ]
0.5059956828767
Ricci_MP
Ba(CuS)2
15.2082
15.3129
15.36
15.2166
mp-4255
1
435063890816083.75
995197032228857.6
1556008964392516.0
2223438870511072.8
data_[Ba2Cu4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9194] _cell_length_b [3.9194] _cell_length_c [12.6315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(CuS)2] _chemical_formula_sum '[Ba2 Cu4 S4]' _cell_volume [194.0432] _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 [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 S S2 4 0.0000 0.0000 0.3604 1 ]
0.5059956828767
Ricci_MP
Ba(CuS)2
14.6386
14.9979
15.192
15.347
mp-4259
0
45461711344456.8
79515924557819.88
119909647017677.28
230195560889112.0
data_[Ca2Co4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9755] _cell_length_b [3.9755] _cell_length_c [10.3853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(CoGe)2] _chemical_formula_sum '[Ca2 Co4 Ge4]' _cell_volume [164.1385] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3685 1 ]
0.0
Ricci_MP
Ca(CoGe)2
13.6576
13.9005
14.0789
14.3621
mp-4259
1
43999441644072.49
78119450280670.64
119776719644632.8
233749239667083.6
data_[Ca2Co4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9755] _cell_length_b [3.9755] _cell_length_c [10.3853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(CoGe)2] _chemical_formula_sum '[Ca2 Co4 Ge4]' _cell_volume [164.1385] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3685 1 ]
0.0
Ricci_MP
Ca(CoGe)2
13.6434
13.8928
14.0784
14.3688
mp-4262
0
435179166226336.8
669546427472913.8
756863812285584.5
739688188787496.8
data_[Be4Al4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.9627] _cell_length_b [4.9627] _cell_length_c [4.9627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeAlB] _chemical_formula_sum '[Be4 Al4 B4]' _cell_volume [122.2257] _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 [ Be Be0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 B B2 4 0.2500 0.2500 0.7500 1 ]
0.0
Ricci_MP
BeAlB
14.6387
14.8258
14.879
14.869
mp-4262
1
131410547020.28323
1536399045624.079
2143727731095.9167
1304887944792.5825
data_[Be4Al4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.9627] _cell_length_b [4.9627] _cell_length_c [4.9627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeAlB] _chemical_formula_sum '[Be4 Al4 B4]' _cell_volume [122.2257] _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 [ Be Be0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 B B2 4 0.2500 0.2500 0.7500 1 ]
0.0
Ricci_MP
BeAlB
11.1186
12.1865
12.3312
12.1156
mp-4264
0
255530374548436.6
235615328351893.72
208685493948010.03
172616306309838.56
data_[K4S4O10] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.1689] _cell_length_b [6.2291] _cell_length_c [7.7312] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5634] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [K2S2O5] _chemical_formula_sum '[K4 S4 O10]' _cell_volume [338.2340] _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 [ K K0 2 0.2157 0.7500 0.9292 1 K K1 2 0.3558 0.2500 0.3259 1 S S2 2 0.0277 0.7500 0.3191 1 S S3 2 0.3040 0.2500 0.7606 1 O O4 4 0.0723 0.5514 0.2237 1 O O5 4 0.3673 0.0519 0.6811 1 O O6 2 0.3591 0.2500 0.9568 1 ]
3.1806978423196104
Ricci_MP
K2S2O5
14.4074
14.3722
14.3195
14.2371
mp-4264
1
455985536390528.25
533369076904848.06
491200085210597.5
392812332334492.94
data_[K4S4O10] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.1689] _cell_length_b [6.2291] _cell_length_c [7.7312] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5634] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [K2S2O5] _chemical_formula_sum '[K4 S4 O10]' _cell_volume [338.2340] _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 [ K K0 2 0.2157 0.7500 0.9292 1 K K1 2 0.3558 0.2500 0.3259 1 S S2 2 0.0277 0.7500 0.3191 1 S S3 2 0.3040 0.2500 0.7606 1 O O4 4 0.0723 0.5514 0.2237 1 O O5 4 0.3673 0.0519 0.6811 1 O O6 2 0.3591 0.2500 0.9568 1 ]
3.1806978423196104
Ricci_MP
K2S2O5
14.659
14.727
14.6913
14.5942
mp-4266
0
474349502598440.8
522475774340844.2
469140158798900.8
370954597465165.2
data_[K3As3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.5825] _cell_length_b [7.5825] _cell_length_c [7.4144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KAsF6] _chemical_formula_sum '[K3 As3 F18]' _cell_volume [369.1746] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.5000 1 As As1 3 0.0000 0.0000 0.0000 1 F F2 18 0.0880 0.8702 0.1403 1 ]
4.857803458071061
Ricci_MP
KAsF6
14.6761
14.7181
14.6713
14.5693
mp-4266
1
396396881497581.3
778301892705799.1
1095653621639656.6
1397917393135381.2
data_[K3As3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.5825] _cell_length_b [7.5825] _cell_length_c [7.4144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KAsF6] _chemical_formula_sum '[K3 As3 F18]' _cell_volume [369.1746] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.5000 1 As As1 3 0.0000 0.0000 0.0000 1 F F2 18 0.0880 0.8702 0.1403 1 ]
4.857803458071061
Ricci_MP
KAsF6
14.5981
14.8911
15.0397
15.1455
mp-4271
0
12005356816437.766
63677283275985.625
157742560113022.22
326264430368766.2
data_[Eu4Ta4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.1625] _cell_length_b [11.2641] _cell_length_c [5.1487] _cell_angle_alpha [90.0000] _cell_angle_beta [129.7498] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [EuTaO4] _chemical_formula_sum '[Eu4 Ta4 O16]' _cell_volume [319.3711] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.3666 0.2500 1 Ta Ta1 4 0.0000 0.0975 0.7500 1 O O2 8 0.1518 0.2074 0.6623 1 O O3 8 0.2342 0.0302 0.2058 1 ]
0.0
Ricci_MP
EuTaO4
13.0794
13.804
14.1979
14.5136
mp-4271
1
12104208809464.188
67407755733071.4
165517627321831.97
336808165823232.94
data_[Eu4Ta4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.1625] _cell_length_b [11.2641] _cell_length_c [5.1487] _cell_angle_alpha [90.0000] _cell_angle_beta [129.7498] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [EuTaO4] _chemical_formula_sum '[Eu4 Ta4 O16]' _cell_volume [319.3711] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.3666 0.2500 1 Ta Ta1 4 0.0000 0.0975 0.7500 1 O O2 8 0.1518 0.2074 0.6623 1 O O3 8 0.2342 0.0302 0.2058 1 ]
0.0
Ricci_MP
EuTaO4
13.0829
13.8287
14.2188
14.5274
mp-4274
0
838020599572542.5
948051224857207.6
883567665400559.5
739362832251850.2
data_[Sr4Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.6607] _cell_length_b [13.2823] _cell_length_c [5.1035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [SrTeO4] _chemical_formula_sum '[Sr4 Te4 O16]' _cell_volume [383.7188] _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 0.3335 0.2500 1 Te Te1 4 0.0000 0.0699 0.2500 1 O O2 8 0.1891 0.0424 0.5716 1 O O3 8 0.2144 0.1674 0.1311 1 ]
2.2328028912484403
Ricci_MP
SrTeO4
14.9233
14.9768
14.9462
14.8689
mp-4274
1
249099069000794.53
551535478833060.8
844217358193750.6
1210166166180299.8
data_[Sr4Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.6607] _cell_length_b [13.2823] _cell_length_c [5.1035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [SrTeO4] _chemical_formula_sum '[Sr4 Te4 O16]' _cell_volume [383.7188] _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 0.3335 0.2500 1 Te Te1 4 0.0000 0.0699 0.2500 1 O O2 8 0.1891 0.0424 0.5716 1 O O3 8 0.2144 0.1674 0.1311 1 ]
2.2328028912484403
Ricci_MP
SrTeO4
14.3964
14.7416
14.9265
15.0828
mp-4276
0
297939964735631.1
726373973720266.0
1165415291155863.8
1654335261978196.0
data_[Na4Si8Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.0755] _cell_length_b [9.9197] _cell_length_c [5.7691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NaSi2Pd3] _chemical_formula_sum '[Na4 Si8 Pd12]' _cell_volume [404.9158] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.9557 1 Na Na1 2 0.0000 0.5000 0.5190 1 Si Si2 4 0.0000 0.1573 0.4389 1 Si Si3 4 0.0000 0.3109 0.0716 1 Pd Pd4 8 0.2010 0.2508 0.7464 1 Pd Pd5 4 0.2185 0.5000 0.0018 1 ]
0.0
Ricci_MP
NaSi2Pd3
14.4741
14.8612
15.0665
15.2186
mp-4276
1
308731236352531.8
721350324777497.2
1141041999995916.2
1609328134548934.2
data_[Na4Si8Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.0755] _cell_length_b [9.9197] _cell_length_c [5.7691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NaSi2Pd3] _chemical_formula_sum '[Na4 Si8 Pd12]' _cell_volume [404.9158] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.9557 1 Na Na1 2 0.0000 0.5000 0.5190 1 Si Si2 4 0.0000 0.1573 0.4389 1 Si Si3 4 0.0000 0.3109 0.0716 1 Pd Pd4 8 0.2010 0.2508 0.7464 1 Pd Pd5 4 0.2185 0.5000 0.0018 1 ]
0.0
Ricci_MP
NaSi2Pd3
14.4896
14.8581
15.0573
15.2066
mp-4280
0
1972229287015480.0
2469907902089294.0
2767461908106324.5
3007918177117136.0
data_[Ga3Cu3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0133] _cell_length_b [3.0133] _cell_length_c [17.3214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GaCuO2] _chemical_formula_sum '[Ga3 Cu3 O6]' _cell_volume [136.2063] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 3 -0.0000 -0.0000 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1079 1 ]
0.98329696147303
Ricci_MP
GaCuO2
15.295
15.3927
15.4421
15.4783
mp-4280
1
218988546171768.25
554231963637186.2
951266733391674.0
1563766977342187.2
data_[Ga3Cu3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0133] _cell_length_b [3.0133] _cell_length_c [17.3214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GaCuO2] _chemical_formula_sum '[Ga3 Cu3 O6]' _cell_volume [136.2063] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 3 -0.0000 -0.0000 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1079 1 ]
0.98329696147303
Ricci_MP
GaCuO2
14.3404
14.7437
14.9783
15.1942
mp-4283
0
84444027671071.03
288336374711831.9
706437316981133.4
1587674100091924.8
data_[La4Si8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3788] _cell_length_b [16.9316] _cell_length_c [4.2871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaSi2Pt] _chemical_formula_sum '[La4 Si8 Pt4]' _cell_volume [317.8485] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1060 0.2500 1 Si Si1 4 0.0000 0.2492 0.7500 1 Si Si2 4 0.0000 0.4638 0.2500 1 Pt Pt3 4 0.0000 0.3196 0.2500 1 ]
0.0
Ricci_MP
LaSi2Pt
13.9266
14.4599
14.8491
15.2008
mp-4283
1
78255214987266.8
283358251937202.7
699414174801563.6
1583525256600623.0
data_[La4Si8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3788] _cell_length_b [16.9316] _cell_length_c [4.2871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaSi2Pt] _chemical_formula_sum '[La4 Si8 Pt4]' _cell_volume [317.8485] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1060 0.2500 1 Si Si1 4 0.0000 0.2492 0.7500 1 Si Si2 4 0.0000 0.4638 0.2500 1 Pt Pt3 4 0.0000 0.3196 0.2500 1 ]
0.0
Ricci_MP
LaSi2Pt
13.8935
14.4523
14.8447
15.1996
mp-4284
0
1298875210480019.5
2124142489027336.0
2670662120989984.0
3016619700477824.0
data_[Ho16Cd8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.7749] _cell_length_b [11.7749] _cell_length_c [11.7749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ho2CdSe4] _chemical_formula_sum '[Ho16 Cd8 Se32]' _cell_volume [1632.5712] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 16 0.1250 0.1250 0.1250 1 Cd Cd1 8 0.0000 0.0000 0.5000 1 Se Se2 32 0.1177 0.1177 0.8823 1 ]
0.6085962057208301
Ricci_MP
Ho2CdSe4
15.1136
15.3272
15.4266
15.4795
mp-4284
1
103306254616604.84
276204845797034.53
510579725252113.7
938024492889150.6
data_[Ho16Cd8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.7749] _cell_length_b [11.7749] _cell_length_c [11.7749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ho2CdSe4] _chemical_formula_sum '[Ho16 Cd8 Se32]' _cell_volume [1632.5712] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 16 0.1250 0.1250 0.1250 1 Cd Cd1 8 0.0000 0.0000 0.5000 1 Se Se2 32 0.1177 0.1177 0.8823 1 ]
0.6085962057208301
Ricci_MP
Ho2CdSe4
14.0141
14.4412
14.7081
14.9722
mp-4287
0
535150683302162.3
548674144490874.7
514308553017946.3
474828598849366.7
data_[Sr8Sn4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/ncm] _cell_length_a [5.8772] _cell_length_b [5.8772] _cell_length_c [12.5243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [138] _chemical_formula_structural [Sr2SnO4] _chemical_formula_sum '[Sr8 Sn4 O16]' _cell_volume [432.6140] _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 8 0.2353 0.2647 0.8969 1 Sn Sn1 4 0.2500 0.2500 0.2500 1 O O2 8 0.2061 0.2939 0.4133 1 O O3 4 0.0000 0.0000 0.2500 1 O O4 4 0.0000 0.5000 0.2192 1 ]
2.64649756007202
Ricci_MP
Sr2SnO4
14.7285
14.7393
14.7112
14.6765
mp-4287
1
200820731319537.7
501524941659269.25
861894991176307.4
1435780803609694.8
data_[Sr8Sn4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/ncm] _cell_length_a [5.8772] _cell_length_b [5.8772] _cell_length_c [12.5243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [138] _chemical_formula_structural [Sr2SnO4] _chemical_formula_sum '[Sr8 Sn4 O16]' _cell_volume [432.6140] _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 8 0.2353 0.2647 0.8969 1 Sn Sn1 4 0.2500 0.2500 0.2500 1 O O2 8 0.2061 0.2939 0.4133 1 O O3 4 0.0000 0.0000 0.2500 1 O O4 4 0.0000 0.5000 0.2192 1 ]
2.64649756007202
Ricci_MP
Sr2SnO4
14.3028
14.7003
14.9355
15.1571
mp-4288
0
90344041991799.23
241968450963872.88
489192190870801.3
1010867789249045.6
data_[Tb4Ni4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1423] _cell_length_b [16.5965] _cell_length_c [4.1922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbNiGe2] _chemical_formula_sum '[Tb4 Ni4 Ge8]' _cell_volume [288.2063] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1080 0.2500 1 Ni Ni1 4 0.0000 0.3197 0.2500 1 Ge Ge2 4 0.0000 0.2511 0.7500 1 Ge Ge3 4 0.0000 0.4581 0.2500 1 ]
0.0
Ricci_MP
TbNiGe2
13.9559
14.3838
14.6895
15.0047
mp-4288
1
72075614711839.38
207713027693849.56
445728612680307.25
971094913082935.2
data_[Tb4Ni4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1423] _cell_length_b [16.5965] _cell_length_c [4.1922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbNiGe2] _chemical_formula_sum '[Tb4 Ni4 Ge8]' _cell_volume [288.2063] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1080 0.2500 1 Ni Ni1 4 0.0000 0.3197 0.2500 1 Ge Ge2 4 0.0000 0.2511 0.7500 1 Ge Ge3 4 0.0000 0.4581 0.2500 1 ]
0.0
Ricci_MP
TbNiGe2
13.8578
14.3175
14.6491
14.9873
mp-4289
0
7605006608066.968
30419621538692.145
76666925904093.62
160962508696334.38
data_[Er8Si12Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.1376] _cell_length_b [8.1376] _cell_length_c [7.8226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Er2Si3Rh] _chemical_formula_sum '[Er8 Si12 Rh4]' _cell_volume [448.6148] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 6 0.0180 0.5090 0.7500 1 Er Er1 2 0.0000 0.0000 0.2500 1 Si Si2 12 0.1668 0.3336 0.0004 1 Rh Rh3 4 0.3333 0.6667 0.0333 1 ]
0.0
Ricci_MP
Er2Si3Rh
12.8811
13.4832
13.8846
14.2067
mp-4289
1
5770534431923.063
26106234224093.543
64891799595448.29
149319694188699.78
data_[Er8Si12Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.1376] _cell_length_b [8.1376] _cell_length_c [7.8226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Er2Si3Rh] _chemical_formula_sum '[Er8 Si12 Rh4]' _cell_volume [448.6148] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 6 0.0180 0.5090 0.7500 1 Er Er1 2 0.0000 0.0000 0.2500 1 Si Si2 12 0.1668 0.3336 0.0004 1 Rh Rh3 4 0.3333 0.6667 0.0333 1 ]
0.0
Ricci_MP
Er2Si3Rh
12.7612
13.4167
13.8122
14.1741
mp-4299
0
251259202179597.4
811044746939523.4
1408160193416849.8
2215305636650932.0
data_[Ho3In3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7600] _cell_length_b [7.7600] _cell_length_c [3.7853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [HoInPd] _chemical_formula_sum '[Ho3 In3 Pd3]' _cell_volume [197.4050] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.5952 0.0000 1 In In1 3 0.0000 0.2622 0.5000 1 Pd Pd2 2 0.3333 0.6667 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
HoInPd
14.4001
14.909
15.1487
15.3454
mp-4299
1
203077005800616.84
717481326283765.6
1307578625509480.5
2141239999328184.0
data_[Ho3In3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7600] _cell_length_b [7.7600] _cell_length_c [3.7853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [HoInPd] _chemical_formula_sum '[Ho3 In3 Pd3]' _cell_volume [197.4050] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.5952 0.0000 1 In In1 3 0.0000 0.2622 0.5000 1 Pd Pd2 2 0.3333 0.6667 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
HoInPd
14.3077
14.8558
15.1165
15.3307
mp-4304
0
175077283724631.06
336738599916255.44
439347834845603.75
451387931636488.5
data_[Sm2Sn2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.7622] _cell_length_b [4.7622] _cell_length_c [7.5895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [SmSnAu] _chemical_formula_sum '[Sm2 Sn2 Au2]' _cell_volume [149.0590] _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 [ Sm Sm0 2 0.0000 0.0000 0.4743 1 Sn Sn1 2 0.3333 0.6667 0.6997 1 Au Au2 2 0.3333 0.6667 0.2959 1 ]
0.0
Ricci_MP
SmSnAu
14.2432
14.5273
14.6428
14.6545
mp-4304
1
376251521570395.3
683701114179511.1
876966482846564.4
922671438302701.6
data_[Sm2Sn2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.7622] _cell_length_b [4.7622] _cell_length_c [7.5895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [SmSnAu] _chemical_formula_sum '[Sm2 Sn2 Au2]' _cell_volume [149.0590] _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 [ Sm Sm0 2 0.0000 0.0000 0.4743 1 Sn Sn1 2 0.3333 0.6667 0.6997 1 Au Au2 2 0.3333 0.6667 0.2959 1 ]
0.0
Ricci_MP
SmSnAu
14.5755
14.8349
14.943
14.965