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ricci_pf

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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-2968
0
419909850251694.7
886543927207734.0
1216785802836613.8
1525347138675556.2
data_[Sr1Mn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5545] _cell_length_b [4.5545] _cell_length_c [7.8955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sr(MnSb)2] _chemical_formula_sum '[Sr1 Mn2 Sb2]' _cell_volume [141.8390] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.3333 0.6667 0.6202 1 Sb Sb2 2 0.3333 0.6667 0.2682 1 ]
0.0
Ricci_MP
Sr(MnSb)2
14.6232
14.9477
15.0852
15.1834
mp-2968
1
457162006474859.75
940764680626129.4
1259567932274089.5
1552116548701152.2
data_[Sr1Mn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5545] _cell_length_b [4.5545] _cell_length_c [7.8955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sr(MnSb)2] _chemical_formula_sum '[Sr1 Mn2 Sb2]' _cell_volume [141.8390] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.3333 0.6667 0.6202 1 Sb Sb2 2 0.3333 0.6667 0.2682 1 ]
0.0
Ricci_MP
Sr(MnSb)2
14.6601
14.9735
15.1002
15.1909
mp-2969
0
996317165828120.4
1252968200561431.2
1271018503247139.5
1182104340701320.8
data_[Cs4Sb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0709] _cell_length_b [10.2635] _cell_length_c [7.5901] _cell_angle_alpha [90.0000] _cell_angle_beta [102.4764] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsSbSe2] _chemical_formula_sum '[Cs4 Sb4 Se8]' _cell_volume [613.8855] _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 [ Cs Cs0 4 0.3459 0.5635 0.2140 1 Sb Sb1 4 0.0889 0.1651 0.1352 1 Se Se2 4 0.1760 0.5751 0.6971 1 Se Se3 4 0.3111 0.2484 0.9558 1 ]
1.12700027963769
Ricci_MP
CsSbSe2
14.9984
15.0979
15.1042
15.0727
mp-2969
1
491646566826389.3
1010774705310054.4
1430607687628254.8
1825897700463114.8
data_[Cs4Sb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0709] _cell_length_b [10.2635] _cell_length_c [7.5901] _cell_angle_alpha [90.0000] _cell_angle_beta [102.4764] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsSbSe2] _chemical_formula_sum '[Cs4 Sb4 Se8]' _cell_volume [613.8855] _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 [ Cs Cs0 4 0.3459 0.5635 0.2140 1 Sb Sb1 4 0.0889 0.1651 0.1352 1 Se Se2 4 0.1760 0.5751 0.6971 1 Se Se3 4 0.3111 0.2484 0.9558 1 ]
1.12700027963769
Ricci_MP
CsSbSe2
14.6917
15.0047
15.1555
15.2615
mp-2970
0
274444454740461.0
237976709645550.16
214281706583363.1
191229865384114.38
data_[Na8Ge2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7500] _cell_length_b [5.7667] _cell_length_c [8.7024] _cell_angle_alpha [81.5719] _cell_angle_beta [71.4041] _cell_angle_gamma [68.1758] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Na4GeO4] _chemical_formula_sum '[Na8 Ge2 O8]' _cell_volume [253.7629] _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 0.0199 0.7649 0.9344 1 Na Na1 2 0.1087 0.2279 0.6795 1 Na Na2 2 0.2593 0.7434 0.5121 1 Na Na3 2 0.4466 0.7419 0.1023 1 Ge Ge4 2 0.3433 0.2218 0.2562 1 O O5 2 0.1415 0.0314 0.3051 1 O O6 2 0.2044 0.4734 0.1258 1 O O7 2 0.3371 0.9682 0.8604 1 O O8 2 0.3525 0.3451 0.4284 1 ]
2.81020124537378
Ricci_MP
Na4GeO4
14.4385
14.3765
14.331
14.2816
mp-2970
1
199335757981267.25
510199393673922.3
890050385362641.0
1494506695689847.0
data_[Na8Ge2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7500] _cell_length_b [5.7667] _cell_length_c [8.7024] _cell_angle_alpha [81.5719] _cell_angle_beta [71.4041] _cell_angle_gamma [68.1758] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Na4GeO4] _chemical_formula_sum '[Na8 Ge2 O8]' _cell_volume [253.7629] _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 0.0199 0.7649 0.9344 1 Na Na1 2 0.1087 0.2279 0.6795 1 Na Na2 2 0.2593 0.7434 0.5121 1 Na Na3 2 0.4466 0.7419 0.1023 1 Ge Ge4 2 0.3433 0.2218 0.2562 1 O O5 2 0.1415 0.0314 0.3051 1 O O6 2 0.2044 0.4734 0.1258 1 O O7 2 0.3371 0.9682 0.8604 1 O O8 2 0.3525 0.3451 0.4284 1 ]
2.81020124537378
Ricci_MP
Na4GeO4
14.2996
14.7077
14.9494
15.1745
mp-2971
0
27883081613645.094
73811919395820.77
88269618622153.38
60791254159387.125
data_[U2Cr8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.9536] _cell_length_b [7.9536] _cell_length_c [3.0203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [U(CrC)4] _chemical_formula_sum '[U2 Cr8 C8]' _cell_volume [191.0643] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.0000 0.0000 1 Cr Cr1 8 0.1353 0.6793 0.5000 1 C C2 8 0.0959 0.2350 0.5000 1 ]
0.0
Ricci_MP
U(CrC)4
13.4453
13.8681
13.9458
13.7838
mp-2971
1
29175870888798.484
70255023388400.63
83577298861059.58
56349134142788.16
data_[U2Cr8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.9536] _cell_length_b [7.9536] _cell_length_c [3.0203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [U(CrC)4] _chemical_formula_sum '[U2 Cr8 C8]' _cell_volume [191.0643] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.0000 0.0000 1 Cr Cr1 8 0.1353 0.6793 0.5000 1 C C2 8 0.0959 0.2350 0.5000 1 ]
0.0
Ricci_MP
U(CrC)4
13.465
13.8467
13.9221
13.7509
mp-2973
0
522349332027244.25
496864698190438.9
446615207657053.06
383574129711875.8
data_[Pr12Sb20O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [11.2071] _cell_length_b [11.2071] _cell_length_c [11.2071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Pr3Sb5O12] _chemical_formula_sum '[Pr12 Sb20 O48]' _cell_volume [1407.5865] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 12 0.0000 0.2500 0.5000 1 Sb Sb1 12 0.0000 0.0000 0.2812 1 Sb Sb2 8 0.2480 0.2480 0.2480 1 O O3 24 0.0985 0.0985 0.3905 1 O O4 24 0.1373 0.1373 0.6662 1 ]
3.17269769546477
Ricci_MP
Pr3Sb5O12
14.718
14.6962
14.6499
14.5838
mp-2973
1
723658885540781.6
669583763475021.9
615832475718297.5
553944566076240.8
data_[Pr12Sb20O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [11.2071] _cell_length_b [11.2071] _cell_length_c [11.2071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Pr3Sb5O12] _chemical_formula_sum '[Pr12 Sb20 O48]' _cell_volume [1407.5865] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 12 0.0000 0.2500 0.5000 1 Sb Sb1 12 0.0000 0.0000 0.2812 1 Sb Sb2 8 0.2480 0.2480 0.2480 1 O O3 24 0.0985 0.0985 0.3905 1 O O4 24 0.1373 0.1373 0.6662 1 ]
3.17269769546477
Ricci_MP
Pr3Sb5O12
14.8595
14.8258
14.7895
14.7435
mp-2976
0
57143512619634.48
234558864017587.1
608248011016996.5
1461127733394347.8
data_[Pr1B1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3976] _cell_length_b [4.3976] _cell_length_c [4.3976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PrBPd3] _chemical_formula_sum '[Pr1 B1 Pd3]' _cell_volume [85.0431] _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 [ Pr Pr0 1 0.0000 0.0000 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
PrBPd3
13.757
14.3703
14.7841
15.1647
mp-2976
1
58716883849486.41
234475584821378.53
602183876566187.5
1438791966317934.8
data_[Pr1B1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3976] _cell_length_b [4.3976] _cell_length_c [4.3976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PrBPd3] _chemical_formula_sum '[Pr1 B1 Pd3]' _cell_volume [85.0431] _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 [ Pr Pr0 1 0.0000 0.0000 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
PrBPd3
13.7688
14.3701
14.7797
15.158
mp-2977
0
352642390148654.6
369149808752587.4
906089902501958.0
1798508956539544.0
data_[Cu1Ag1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.1495] _cell_length_b [4.2900] _cell_length_c [7.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CuAgTe2] _chemical_formula_sum '[Cu1 Ag1 Te2]' _cell_volume [102.8485] _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 [ Cu Cu0 1 0.5000 0.0000 0.5641 1 Ag Ag1 1 0.0000 0.5000 0.4452 1 Te Te2 1 0.0000 0.0000 0.2179 1 Te Te3 1 0.5000 0.5000 0.7729 1 ]
0.0
Ricci_MP
CuAgTe2
14.5473
14.5672
14.9572
15.2549
mp-2977
1
154213266785982.94
514668959580731.3
960924561826393.0
1801754119770249.5
data_[Cu1Ag1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.1495] _cell_length_b [4.2900] _cell_length_c [7.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CuAgTe2] _chemical_formula_sum '[Cu1 Ag1 Te2]' _cell_volume [102.8485] _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 [ Cu Cu0 1 0.5000 0.0000 0.5641 1 Ag Ag1 1 0.0000 0.5000 0.4452 1 Te Te2 1 0.0000 0.0000 0.2179 1 Te Te3 1 0.5000 0.5000 0.7729 1 ]
0.0
Ricci_MP
CuAgTe2
14.1881
14.7115
14.9827
15.2557
mp-2979
0
778945084582800.6
1386460409168537.5
1775150902577826.0
2021652461550372.8
data_[Zn4Ge4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.5105] _cell_length_b [6.4969] _cell_length_c [5.2496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [ZnGeN2] _chemical_formula_sum '[Zn4 Ge4 N8]' _cell_volume [187.9439] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0843 0.6247 0.9996 1 Ge Ge1 4 0.0764 0.1255 0.0002 1 N N2 4 0.0658 0.1099 0.3587 1 N N3 4 0.0983 0.6404 0.3926 1 ]
1.6964937267517
Ricci_MP
ZnGeN2
14.8915
15.1419
15.2492
15.3057
mp-2979
1
87924888765043.67
250905485320685.1
481201087863780.2
917729999059354.6
data_[Zn4Ge4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.5105] _cell_length_b [6.4969] _cell_length_c [5.2496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [ZnGeN2] _chemical_formula_sum '[Zn4 Ge4 N8]' _cell_volume [187.9439] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0843 0.6247 0.9996 1 Ge Ge1 4 0.0764 0.1255 0.0002 1 N N2 4 0.0658 0.1099 0.3587 1 N N3 4 0.0983 0.6404 0.3926 1 ]
1.6964937267517
Ricci_MP
ZnGeN2
13.9441
14.3995
14.6823
14.9627
mp-2980
0
473487508933110.2
574900810081101.1
583631907521398.1
543946694368822.2
data_[Pr8Te16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.8367] _cell_length_b [5.3309] _cell_length_c [16.7238] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5230] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pr2Te4O11] _chemical_formula_sum '[Pr8 Te16 O44]' _cell_volume [1107.8535] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.1179 0.7482 0.0380 1 Te Te1 8 0.1177 0.7229 0.6992 1 Te Te2 8 0.1336 0.2812 0.8746 1 O O3 8 0.0243 0.4116 0.1005 1 O O4 8 0.0723 0.1186 0.9530 1 O O5 8 0.1468 0.0478 0.6701 1 O O6 8 0.2082 0.4614 0.4449 1 O O7 8 0.2466 0.4324 0.1269 1 O O8 4 0.0000 0.1501 0.2500 1 ]
3.30180210618854
Ricci_MP
Pr2Te4O11
14.6753
14.7596
14.7661
14.7356
mp-2980
1
751702862860984.1
952041599695054.0
989872138065253.0
941759686665063.2
data_[Pr8Te16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.8367] _cell_length_b [5.3309] _cell_length_c [16.7238] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5230] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pr2Te4O11] _chemical_formula_sum '[Pr8 Te16 O44]' _cell_volume [1107.8535] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.1179 0.7482 0.0380 1 Te Te1 8 0.1177 0.7229 0.6992 1 Te Te2 8 0.1336 0.2812 0.8746 1 O O3 8 0.0243 0.4116 0.1005 1 O O4 8 0.0723 0.1186 0.9530 1 O O5 8 0.1468 0.0478 0.6701 1 O O6 8 0.2082 0.4614 0.4449 1 O O7 8 0.2466 0.4324 0.1269 1 O O8 4 0.0000 0.1501 0.2500 1 ]
3.30180210618854
Ricci_MP
Pr2Te4O11
14.876
14.9787
14.9956
14.9739
mp-2983
0
564541442677167.5
475992902385283.5
410958076364408.0
361510131605802.5
data_[Ba12P24N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [10.3416] _cell_length_b [10.3416] _cell_length_c [10.3416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [Ba(PN2)2] _chemical_formula_sum '[Ba12 P24 N48]' _cell_volume [1106.0222] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.1323 0.6323 0.8677 1 Ba Ba1 4 0.0000 0.0000 0.0000 1 P P2 24 0.1074 0.1844 0.3333 1 N N3 24 0.0114 0.5913 0.2196 1 N N4 24 0.1107 0.1807 0.7491 1 ]
3.91179969817816
Ricci_MP
Ba(PN2)2
14.7517
14.6776
14.6138
14.5581
mp-2983
1
1310259100985792.5
1721532052396306.2
1789195470984179.2
1676569156216709.8
data_[Ba12P24N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [10.3416] _cell_length_b [10.3416] _cell_length_c [10.3416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [Ba(PN2)2] _chemical_formula_sum '[Ba12 P24 N48]' _cell_volume [1106.0222] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.1323 0.6323 0.8677 1 Ba Ba1 4 0.0000 0.0000 0.0000 1 P P2 24 0.1074 0.1844 0.3333 1 N N3 24 0.0114 0.5913 0.2196 1 N N4 24 0.1107 0.1807 0.7491 1 ]
3.91179969817816
Ricci_MP
Ba(PN2)2
15.1174
15.2359
15.2527
15.2244
mp-2988
0
119769738632490.92
328056748944488.7
657357003803874.4
1351919337807392.8
data_[Li8Ga4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0075] _cell_length_b [6.0075] _cell_length_c [6.0075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li2GaRh] _chemical_formula_sum '[Li8 Ga4 Rh4]' _cell_volume [216.8062] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Li Li1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Li2GaRh
14.0783
14.5159
14.8178
15.131
mp-2988
1
120405487751122.42
316847631272280.5
637906520400093.5
1320951136779932.8
data_[Li8Ga4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0075] _cell_length_b [6.0075] _cell_length_c [6.0075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li2GaRh] _chemical_formula_sum '[Li8 Ga4 Rh4]' _cell_volume [216.8062] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Li Li1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Li2GaRh
14.0806
14.5009
14.8048
15.1209
mp-2990
0
117323038298652.14
188503633628816.97
204344977264070.72
215988628282419.72
data_[Tm3Ag3Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3587] _cell_length_b [7.3587] _cell_length_c [4.4763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TmAgSn] _chemical_formula_sum '[Tm3 Ag3 Sn3]' _cell_volume [209.9179] _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 [ Tm Tm0 3 0.0000 0.4307 0.0000 1 Ag Ag1 3 0.0000 0.7532 0.5000 1 Sn Sn2 2 0.3333 0.6667 0.5000 1 Sn Sn3 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TmAgSn
14.0694
14.2753
14.3104
14.3344
mp-2990
1
112827861496913.95
197427472798371.47
219862441345216.25
193438388336859.47
data_[Tm3Ag3Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3587] _cell_length_b [7.3587] _cell_length_c [4.4763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TmAgSn] _chemical_formula_sum '[Tm3 Ag3 Sn3]' _cell_volume [209.9179] _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 [ Tm Tm0 3 0.0000 0.4307 0.0000 1 Ag Ag1 3 0.0000 0.7532 0.5000 1 Sn Sn2 2 0.3333 0.6667 0.5000 1 Sn Sn3 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TmAgSn
14.0524
14.2954
14.3422
14.2865
mp-2991
0
526397652137769.8
790620159564821.4
955403764249363.0
1137289073673962.0
data_[Cs4U2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4260] _cell_length_b [4.4260] _cell_length_c [15.3376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2UO4] _chemical_formula_sum '[Cs4 U2 O8]' _cell_volume [300.4595] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.3459 1 U U1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1270 1 O O3 4 0.0000 0.5000 0.0000 1 ]
1.82109465344664
Ricci_MP
Cs2UO4
14.7213
14.898
14.9802
15.0559
mp-2991
1
42761778303191.95
99136884105826.16
173334197087994.88
288153749233062.8
data_[Cs4U2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4260] _cell_length_b [4.4260] _cell_length_c [15.3376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2UO4] _chemical_formula_sum '[Cs4 U2 O8]' _cell_volume [300.4595] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.3459 1 U U1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1270 1 O O3 4 0.0000 0.5000 0.0000 1 ]
1.82109465344664
Ricci_MP
Cs2UO4
13.6311
13.9962
14.2389
14.4596
mp-2995
0
85334766032432.56
156234851989151.2
216467458230626.38
250387807075624.4
data_[La8Fe8S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9654] _cell_length_b [16.5628] _cell_length_c [11.3080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [La2Fe2S5] _chemical_formula_sum '[La8 Fe8 S20]' _cell_volume [742.6989] _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 0.3769 0.4304 1 La La1 4 0.0000 0.3789 0.0488 1 Fe Fe2 4 0.0000 0.0854 0.2141 1 Fe Fe3 4 0.0000 0.3045 0.7517 1 S S4 4 0.0000 0.0097 0.0341 1 S S5 4 0.0000 0.1546 0.7430 1 S S6 4 0.0000 0.1989 0.3949 1 S S7 4 0.0000 0.1998 0.0939 1 S S8 4 0.0000 0.4583 0.7991 1 ]
0.0
Ricci_MP
La2Fe2S5
13.9311
14.1938
14.3354
14.3986
mp-2995
1
78126080020395.83
146444469706088.4
205115684268405.3
238451960540603.6
data_[La8Fe8S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9654] _cell_length_b [16.5628] _cell_length_c [11.3080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [La2Fe2S5] _chemical_formula_sum '[La8 Fe8 S20]' _cell_volume [742.6989] _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 0.3769 0.4304 1 La La1 4 0.0000 0.3789 0.0488 1 Fe Fe2 4 0.0000 0.0854 0.2141 1 Fe Fe3 4 0.0000 0.3045 0.7517 1 S S4 4 0.0000 0.0097 0.0341 1 S S5 4 0.0000 0.1546 0.7430 1 S S6 4 0.0000 0.1989 0.3949 1 S S7 4 0.0000 0.1998 0.0939 1 S S8 4 0.0000 0.4583 0.7991 1 ]
0.0
Ricci_MP
La2Fe2S5
13.8928
14.1657
14.312
14.3774
mp-2997
0
2337813036685490.5
3166121574179078.5
2580044437288734.0
1244289009971957.5
data_[Th9B18C9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.6956] _cell_length_b [6.6956] _cell_length_c [11.4756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ThB2C] _chemical_formula_sum '[Th9 B18 C9]' _cell_volume [445.5438] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 6 0.0000 0.0000 0.3158 1 Th Th1 3 0.0000 0.0000 0.0000 1 B B2 18 0.0000 0.2759 0.5000 1 C C3 9 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ThB2C
15.3688
15.5005
15.4116
15.0949
mp-2997
1
1906885316083724.8
2876673256596107.5
2476355971275246.5
1238060478868239.8
data_[Th9B18C9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.6956] _cell_length_b [6.6956] _cell_length_c [11.4756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ThB2C] _chemical_formula_sum '[Th9 B18 C9]' _cell_volume [445.5438] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 6 0.0000 0.0000 0.3158 1 Th Th1 3 0.0000 0.0000 0.0000 1 B B2 18 0.0000 0.2759 0.5000 1 C C3 9 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ThB2C
15.2803
15.4589
15.3938
15.0927
mp-2998
0
1463355050571207.0
2076191349563350.8
2480677604923175.0
2890359013482112.0
data_[Ba1Ti1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0356] _cell_length_b [4.0356] _cell_length_c [4.0356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaTiO3] _chemical_formula_sum '[Ba1 Ti1 O3]' _cell_volume [65.7232] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
1.66630269635903
Ricci_MP
BaTiO3
15.1653
15.3173
15.3946
15.461
mp-2998
1
1920074824671452.0
3178493715771895.5
4028640251544133.0
4820323105607510.0
data_[Ba1Ti1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0356] _cell_length_b [4.0356] _cell_length_c [4.0356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaTiO3] _chemical_formula_sum '[Ba1 Ti1 O3]' _cell_volume [65.7232] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
1.66630269635903
Ricci_MP
BaTiO3
15.2833
15.5022
15.6052
15.6831
mp-3000
0
285221019115428.4
586948586845009.2
753417012552610.4
801543633484480.6
data_[Cr3Ga1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8292] _cell_length_b [3.8292] _cell_length_c [3.8292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cr3GaN] _chemical_formula_sum '[Cr3 Ga1 N1]' _cell_volume [56.1468] _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 [ Cr Cr0 3 0.0000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Cr3GaN
14.4552
14.7686
14.877
14.9039
mp-3000
1
298568034901358.25
609309860894818.8
777168082075239.9
822797000638811.5
data_[Cr3Ga1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8292] _cell_length_b [3.8292] _cell_length_c [3.8292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cr3GaN] _chemical_formula_sum '[Cr3 Ga1 N1]' _cell_volume [56.1468] _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 [ Cr Cr0 3 0.0000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Cr3GaN
14.475
14.7848
14.8905
14.9153
mp-3006
0
916223402861555.4
981576628125177.2
961581779957117.4
901650862068916.4
data_[P2Pd3S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.2471] _cell_length_b [7.2471] _cell_length_c [7.5788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [P2Pd3S8] _chemical_formula_sum '[P2 Pd3 S8]' _cell_volume [344.7090] _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 [ P P0 2 0.3333 0.6667 0.3129 1 Pd Pd1 3 0.0000 0.5000 0.0000 1 S S2 6 0.1868 0.3736 0.1710 1 S S3 2 0.3333 0.6667 0.5654 1 ]
1.5817977437818
Ricci_MP
P2Pd3S8
14.962
14.9919
14.983
14.955
mp-3006
1
749844308182840.6
1187545759878180.8
1405789282546144.2
1522552740555640.2
data_[P2Pd3S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.2471] _cell_length_b [7.2471] _cell_length_c [7.5788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [P2Pd3S8] _chemical_formula_sum '[P2 Pd3 S8]' _cell_volume [344.7090] _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 [ P P0 2 0.3333 0.6667 0.3129 1 Pd Pd1 3 0.0000 0.5000 0.0000 1 S S2 6 0.1868 0.3736 0.1710 1 S S3 2 0.3333 0.6667 0.5654 1 ]
1.5817977437818
Ricci_MP
P2Pd3S8
14.875
15.0747
15.1479
15.1826
mp-3009
0
175838278809736.12
138584944537331.5
113615715878751.56
90910001686040.12
data_[Rb8Be4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8051] _cell_length_b [5.9826] _cell_length_c [10.4351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Rb2BeF4] _chemical_formula_sum '[Rb8 Be4 F16]' _cell_volume [487.2704] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0122 0.2500 0.3084 1 Rb Rb1 4 0.1632 0.7500 0.0921 1 Be Be2 4 0.2370 0.7500 0.4187 1 F F3 8 0.1910 0.0348 0.8510 1 F F4 4 0.0369 0.7500 0.4141 1 F F5 4 0.1942 0.2500 0.0612 1 ]
6.6674013018368505
Ricci_MP
Rb2BeF4
14.2451
14.1417
14.0554
13.9586
mp-3009
1
288456608572834.06
691359302614304.9
1141896561307419.2
1807147768308343.2
data_[Rb8Be4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8051] _cell_length_b [5.9826] _cell_length_c [10.4351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Rb2BeF4] _chemical_formula_sum '[Rb8 Be4 F16]' _cell_volume [487.2704] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0122 0.2500 0.3084 1 Rb Rb1 4 0.1632 0.7500 0.0921 1 Be Be2 4 0.2370 0.7500 0.4187 1 F F3 8 0.1910 0.0348 0.8510 1 F F4 4 0.0369 0.7500 0.4141 1 F F5 4 0.1942 0.2500 0.0612 1 ]
6.6674013018368505
Ricci_MP
Rb2BeF4
14.4601
14.8397
15.0576
15.257
mp-3010
0
80870681147378.2
81404896496509.17
141313492790202.66
292720780647051.75
data_[Rb8Tb4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.2386] _cell_length_b [12.0109] _cell_length_c [7.5097] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2267] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Rb2TbF6] _chemical_formula_sum '[Rb8 Tb4 F24]' _cell_volume [652.7595] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.0157 0.3410 0.9988 1 Tb Tb1 4 0.0000 0.0391 0.2500 1 F F2 8 0.0279 0.1016 0.9547 1 F F3 8 0.1884 0.1930 0.2677 1 F F4 8 0.1973 0.4948 0.2644 1 ]
0.0191023923055428
Ricci_MP
Rb2TbF6
13.9078
13.9107
14.1502
14.4665
mp-3010
1
60782187769699.44
74056630606398.52
138379187602509.56
291385244867456.94
data_[Rb8Tb4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.2386] _cell_length_b [12.0109] _cell_length_c [7.5097] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2267] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Rb2TbF6] _chemical_formula_sum '[Rb8 Tb4 F24]' _cell_volume [652.7595] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.0157 0.3410 0.9988 1 Tb Tb1 4 0.0000 0.0391 0.2500 1 F F2 8 0.0279 0.1016 0.9547 1 F F3 8 0.1884 0.1930 0.2677 1 F F4 8 0.1973 0.4948 0.2644 1 ]
0.0191023923055428
Ricci_MP
Rb2TbF6
13.7838
13.8696
14.1411
14.4645
mp-3017
0
65139268602063.06
78453643472856.62
49684251138034.125
17798804640416.465
data_[Na12Co2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [9.3263] _cell_length_b [9.3263] _cell_length_c [7.2078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Na6CoSe4] _chemical_formula_sum '[Na12 Co2 Se8]' _cell_volume [542.9438] _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 6 0.0581 0.5290 0.8589 1 Na Na1 6 0.1483 0.2967 0.5326 1 Co Co2 2 0.3333 0.6667 0.2437 1 Se Se3 6 0.1894 0.3787 0.1359 1 Se Se4 2 0.3333 0.6667 0.5828 1 ]
0.0
Ricci_MP
Na6CoSe4
13.8138
13.8946
13.6962
13.2504
mp-3017
1
57637109603066.34
67071132458052.98
41926176368792.63
14260937157574.518
data_[Na12Co2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [9.3263] _cell_length_b [9.3263] _cell_length_c [7.2078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Na6CoSe4] _chemical_formula_sum '[Na12 Co2 Se8]' _cell_volume [542.9438] _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 6 0.0581 0.5290 0.8589 1 Na Na1 6 0.1483 0.2967 0.5326 1 Co Co2 2 0.3333 0.6667 0.2437 1 Se Se3 6 0.1894 0.3787 0.1359 1 Se Se4 2 0.3333 0.6667 0.5828 1 ]
0.0
Ricci_MP
Na6CoSe4
13.7607
13.8265
13.6225
13.1541
mp-3019
0
1011871299673383.0
2188708771001362.8
3075631998762822.0
2710085816188281.0
data_[Tl16Sn4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.9408] _cell_length_b [8.9408] _cell_length_c [13.3639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Tl4SnTe3] _chemical_formula_sum '[Tl16 Sn4 Te12]' _cell_volume [1068.2845] _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 [ Tl Tl0 16 0.1456 0.3544 0.3416 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Te Te2 8 0.1660 0.3340 0.0000 1 Te Te3 4 0.0000 0.0000 0.2500 1 ]
0.00400007342742
Ricci_MP
Tl4SnTe3
15.0051
15.3402
15.4879
15.433
mp-3019
1
617634396354799.4
1414265236818179.2
2427106681366739.5
3652409743942901.0
data_[Tl16Sn4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.9408] _cell_length_b [8.9408] _cell_length_c [13.3639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Tl4SnTe3] _chemical_formula_sum '[Tl16 Sn4 Te12]' _cell_volume [1068.2845] _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 [ Tl Tl0 16 0.1456 0.3544 0.3416 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Te Te2 8 0.1660 0.3340 0.0000 1 Te Te3 4 0.0000 0.0000 0.2500 1 ]
0.00400007342742
Ricci_MP
Tl4SnTe3
14.7907
15.1505
15.3851
15.5626
mp-3020
0
149158021276476.53
343594887891817.6
677408524053419.2
1394910675756831.0
data_[Ba1Nb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1544] _cell_length_b [4.1544] _cell_length_c [4.1544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaNbO3] _chemical_formula_sum '[Ba1 Nb1 O3]' _cell_volume [71.6996] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
BaNbO3
14.1736
14.536
14.8309
15.1445
mp-3020
1
130811627505428.23
334413269416991.94
661089842382409.6
1360947045335662.0
data_[Ba1Nb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1544] _cell_length_b [4.1544] _cell_length_c [4.1544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaNbO3] _chemical_formula_sum '[Ba1 Nb1 O3]' _cell_volume [71.6996] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
BaNbO3
14.1166
14.5243
14.8203
15.1338
mp-3022
0
44144321228747.74
128218802056904.7
342176048893344.4
1029159204992573.0
data_[Tb1B1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3277] _cell_length_b [4.3277] _cell_length_c [4.3277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TbBPd3] _chemical_formula_sum '[Tb1 B1 Pd3]' _cell_volume [81.0539] _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 [ Tb Tb0 1 0.0000 0.0000 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
TbBPd3
13.6449
14.108
14.5342
15.0125
mp-3022
1
47494012871833.71
130947002577144.92
340588966828942.8
1013928715323129.0
data_[Tb1B1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3277] _cell_length_b [4.3277] _cell_length_c [4.3277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TbBPd3] _chemical_formula_sum '[Tb1 B1 Pd3]' _cell_volume [81.0539] _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 [ Tb Tb0 1 0.0000 0.0000 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
TbBPd3
13.6766
14.1171
14.5322
15.006
mp-3032
0
104350633916622.02
94613583606211.52
83946493870760.83
69571707174615.48
data_[Rb4B4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2329] _cell_length_b [5.7345] _cell_length_c [7.4223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [RbBF4] _chemical_formula_sum '[Rb4 B4 F16]' _cell_volume [392.9764] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1860 0.7500 0.8386 1 B B1 4 0.0611 0.7500 0.3077 1 F F2 8 0.0762 0.5481 0.1966 1 F F3 4 0.0767 0.2500 0.6111 1 F F4 4 0.1722 0.7500 0.4392 1 ]
7.73720325260082
Ricci_MP
RbBF4
14.0185
13.976
13.924
13.8424
mp-3032
1
299524639897502.06
692376016215159.0
1115661326308042.6
1716508978268329.8
data_[Rb4B4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2329] _cell_length_b [5.7345] _cell_length_c [7.4223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [RbBF4] _chemical_formula_sum '[Rb4 B4 F16]' _cell_volume [392.9764] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1860 0.7500 0.8386 1 B B1 4 0.0611 0.7500 0.3077 1 F F2 8 0.0762 0.5481 0.1966 1 F F3 4 0.0767 0.2500 0.6111 1 F F4 4 0.1722 0.7500 0.4392 1 ]
7.73720325260082
Ricci_MP
RbBF4
14.4764
14.8403
15.0475
15.2346
mp-3033
0
232540780024502.25
195427908758655.38
193384355725995.72
207955921812804.72
data_[Rb8Ta8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7219] _cell_length_b [8.5938] _cell_length_c [8.2724] _cell_angle_alpha [90.0000] _cell_angle_beta [94.7368] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbTaO3] _chemical_formula_sum '[Rb8 Ta8 O24]' _cell_volume [688.7844] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2354 0.5000 1 Rb Rb1 4 0.1638 0.5000 0.2382 1 Ta Ta2 4 0.0000 0.1893 0.0000 1 Ta Ta3 4 0.2404 0.5000 0.8048 1 O O4 8 0.1139 0.3400 0.8980 1 O O5 8 0.1190 0.1671 0.2103 1 O O6 4 0.1224 0.0000 0.9477 1 O O7 4 0.1707 0.5000 0.5919 1 ]
3.54089493047443
Ricci_MP
RbTaO3
14.3665
14.291
14.2864
14.318
mp-3033
1
359351622975840.56
300698388776734.9
234980232039891.12
176377963706568.6
data_[Rb8Ta8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7219] _cell_length_b [8.5938] _cell_length_c [8.2724] _cell_angle_alpha [90.0000] _cell_angle_beta [94.7368] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbTaO3] _chemical_formula_sum '[Rb8 Ta8 O24]' _cell_volume [688.7844] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2354 0.5000 1 Rb Rb1 4 0.1638 0.5000 0.2382 1 Ta Ta2 4 0.0000 0.1893 0.0000 1 Ta Ta3 4 0.2404 0.5000 0.8048 1 O O4 8 0.1139 0.3400 0.8980 1 O O5 8 0.1190 0.1671 0.2103 1 O O6 4 0.1224 0.0000 0.9477 1 O O7 4 0.1707 0.5000 0.5919 1 ]
3.54089493047443
Ricci_MP
RbTaO3
14.5555
14.4781
14.371
14.2464
mp-3034
0
256624513909365.6
473496689327336.0
743149749248825.1
1046059223486735.4
data_[Mg4Al8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9998] _cell_length_b [9.2942] _cell_length_c [7.1312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgAl2Cu] _chemical_formula_sum '[Mg4 Al8 Cu4]' _cell_volume [265.1030] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0649 0.2500 1 Al Al1 8 0.0000 0.3560 0.0548 1 Cu Cu2 4 0.0000 0.2205 0.7500 1 ]
0.0
Ricci_MP
MgAl2Cu
14.4093
14.6753
14.8711
15.0196
mp-3034
1
259631027045508.84
486787729097377.8
755371133951654.5
1059163805531725.0
data_[Mg4Al8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9998] _cell_length_b [9.2942] _cell_length_c [7.1312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgAl2Cu] _chemical_formula_sum '[Mg4 Al8 Cu4]' _cell_volume [265.1030] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0649 0.2500 1 Al Al1 8 0.0000 0.3560 0.0548 1 Cu Cu2 4 0.0000 0.2205 0.7500 1 ]
0.0
Ricci_MP
MgAl2Cu
14.4144
14.6873
14.8782
15.025
mp-3035
0
101131740894411.23
385007150386986.0
957553440095415.4
2100258637914120.8
data_[Ce2Fe4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0116] _cell_length_b [4.0116] _cell_length_c [9.5198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(FeSi)2] _chemical_formula_sum '[Ce2 Fe4 Si4]' _cell_volume [153.1978] _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 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3641 1 ]
0.0
Ricci_MP
Ce(FeSi)2
14.0049
14.5855
14.9812
15.3223
mp-3035
1
89714488585602.05
386118619113716.7
971453496450265.0
2119035407340870.0
data_[Ce2Fe4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0116] _cell_length_b [4.0116] _cell_length_c [9.5198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(FeSi)2] _chemical_formula_sum '[Ce2 Fe4 Si4]' _cell_volume [153.1978] _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 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3641 1 ]
0.0
Ricci_MP
Ce(FeSi)2
13.9529
14.5867
14.9874
15.3261
mp-3037
0
50108420752804.88
61852004428656.74
103937321426849.52
246015078956807.4
data_[U2Te2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9703] _cell_length_b [3.9703] _cell_length_c [7.7398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [UTeO] _chemical_formula_sum '[U2 Te2 O2]' _cell_volume [122.0013] _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 0.8404 1 Te Te1 2 0.0000 0.5000 0.3640 1 O O2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
UTeO
13.6999
13.7914
14.0168
14.391
mp-3037
1
48286044765638.22
58499497342987.41
99374265059264.05
239112137899456.75
data_[U2Te2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9703] _cell_length_b [3.9703] _cell_length_c [7.7398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [UTeO] _chemical_formula_sum '[U2 Te2 O2]' _cell_volume [122.0013] _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 0.8404 1 Te Te1 2 0.0000 0.5000 0.3640 1 O O2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
UTeO
13.6838
13.7672
13.9973
14.3786
mp-3038
0
1934903167846399.2
1893559237652944.8
1816919006626528.8
1735110912620682.2
data_[Al4Hg2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.8806] _cell_length_b [5.8806] _cell_length_c [10.9239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Al2HgSe4] _chemical_formula_sum '[Al4 Hg2 Se8]' _cell_volume [377.7708] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.7500 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 Se Se3 8 0.2274 0.2300 0.3619 1 ]
1.4299990389187902
Ricci_MP
Al2HgSe4
15.2867
15.2773
15.2593
15.2393
mp-3038
1
106479200937514.84
302854821632634.2
650884114090890.1
1397933746731413.5
data_[Al4Hg2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.8806] _cell_length_b [5.8806] _cell_length_c [10.9239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Al2HgSe4] _chemical_formula_sum '[Al4 Hg2 Se8]' _cell_volume [377.7708] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.7500 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 Se Se3 8 0.2274 0.2300 0.3619 1 ]
1.4299990389187902
Ricci_MP
Al2HgSe4
14.0273
14.4812
14.8135
15.1455
mp-3040
0
64105854087366.914
126226552417198.38
200142759953443.1
357131909915129.6
data_[Tb1Co3B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.0093] _cell_length_b [5.0093] _cell_length_c [3.0250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [TbCo3B2] _chemical_formula_sum '[Tb1 Co3 B2]' _cell_volume [65.7370] _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 [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Co Co1 3 0.0000 0.5000 0.5000 1 B B2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
TbCo3B2
13.8069
14.1012
14.3013
14.5528
mp-3040
1
57634892153769.625
112881679248497.52
180249385749049.2
328448087967394.3
data_[Tb1Co3B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.0093] _cell_length_b [5.0093] _cell_length_c [3.0250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [TbCo3B2] _chemical_formula_sum '[Tb1 Co3 B2]' _cell_volume [65.7370] _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 [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Co Co1 3 0.0000 0.5000 0.5000 1 B B2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
TbCo3B2
13.7607
14.0526
14.2559
14.5165
mp-3041
0
1408460050187737.0
2144988292256708.0
2593242302091548.0
2856669067271867.5
data_[Er16Cd8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.2270] _cell_length_b [11.2270] _cell_length_c [11.2270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Er2CdS4] _chemical_formula_sum '[Er16 Cd8 S32]' _cell_volume [1415.1200] _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 [ Er Er0 16 0.1250 0.1250 0.6250 1 Cd Cd1 8 0.0000 0.0000 0.0000 1 S S2 32 0.1170 0.1170 0.3830 1 ]
1.1466060817088202
Ricci_MP
Er2CdS4
15.1487
15.3314
15.4138
15.4559
mp-3041
1
121500986207551.3
325024685736890.4
603280735315292.0
1096422279723873.4
data_[Er16Cd8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.2270] _cell_length_b [11.2270] _cell_length_c [11.2270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Er2CdS4] _chemical_formula_sum '[Er16 Cd8 S32]' _cell_volume [1415.1200] _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 [ Er Er0 16 0.1250 0.1250 0.6250 1 Cd Cd1 8 0.0000 0.0000 0.0000 1 S S2 32 0.1170 0.1170 0.3830 1 ]
1.1466060817088202
Ricci_MP
Er2CdS4
14.0846
14.5119
14.7805
15.04
mp-3042
0
516940801862851.2
423210944169499.7
340948295334886.2
257870586988225.84
data_[K8Si4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2496] _cell_length_b [8.2496] _cell_length_c [8.2496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2SiF6] _chemical_formula_sum '[K8 Si4 F24]' _cell_volume [561.4242] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 F F2 24 0.0000 0.0000 0.2085 1 ]
7.222404687045411
Ricci_MP
K2SiF6
14.7134
14.6266
14.5327
14.4114
mp-3042
1
307712110561621.6
697044226579718.2
1116662548494142.8
1732582973732862.8
data_[K8Si4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2496] _cell_length_b [8.2496] _cell_length_c [8.2496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2SiF6] _chemical_formula_sum '[K8 Si4 F24]' _cell_volume [561.4242] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 F F2 24 0.0000 0.0000 0.2085 1 ]
7.222404687045411
Ricci_MP
K2SiF6
14.4881
14.8433
15.0479
15.2387
mp-3043
0
41951582509363.62
45332544018116.086
3475248053820.947
68748678006719.664
data_[Sr3Mo18S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.2885] _cell_length_b [9.2885] _cell_length_c [11.6410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sr(Mo3S4)2] _chemical_formula_sum '[Sr3 Mo18 S24]' _cell_volume [869.7847] _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 [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Mo Mo1 18 0.0146 0.1741 0.4027 1 S S2 18 0.0104 0.3762 0.2499 1 S S3 6 0.0000 0.0000 0.2453 1 ]
0.0
Ricci_MP
Sr(Mo3S4)2
13.6227
13.6564
12.541
13.8373
mp-3043
1
23006474918734.062
24902456218934.902
257519863272.74045
93148697527726.56
data_[Sr3Mo18S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.2885] _cell_length_b [9.2885] _cell_length_c [11.6410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sr(Mo3S4)2] _chemical_formula_sum '[Sr3 Mo18 S24]' _cell_volume [869.7847] _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 [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Mo Mo1 18 0.0146 0.1741 0.4027 1 S S2 18 0.0104 0.3762 0.2499 1 S S3 6 0.0000 0.0000 0.2453 1 ]
0.0
Ricci_MP
Sr(Mo3S4)2
13.3619
13.3962
11.4108
13.9692
mp-3045
0
10474924989655.658
43254734460825.01
125624533561635.98
259664429739095.12
data_[Er2Fe8B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.0276] _cell_length_b [5.0276] _cell_length_c [7.0191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [ErFe4B] _chemical_formula_sum '[Er2 Fe8 B2]' _cell_volume [153.6513] _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 [ Er Er0 1 0.0000 0.0000 0.0000 1 Er Er1 1 0.0000 0.0000 0.5000 1 Fe Fe2 6 0.0000 0.5000 0.2838 1 Fe Fe3 2 0.3333 0.6667 0.0000 1 B B4 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
ErFe4B
13.0202
13.636
14.0991
14.4144
mp-3045
1
11503433112593.217
42823717357996.22
124447706597189.2
259499691900604.8
data_[Er2Fe8B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.0276] _cell_length_b [5.0276] _cell_length_c [7.0191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [ErFe4B] _chemical_formula_sum '[Er2 Fe8 B2]' _cell_volume [153.6513] _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 [ Er Er0 1 0.0000 0.0000 0.0000 1 Er Er1 1 0.0000 0.0000 0.5000 1 Fe Fe2 6 0.0000 0.5000 0.2838 1 Fe Fe3 2 0.3333 0.6667 0.0000 1 B B4 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
ErFe4B
13.0608
13.6317
14.095
14.4141
mp-3046
0
12653039021391.61
1187224205428.685
16906105506812.17
20390214306405.99
data_[Yb6Sn26Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [9.7941] _cell_length_b [9.7941] _cell_length_c [9.7941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Yb3Sn13Rh4] _chemical_formula_sum '[Yb6 Sn26 Rh8]' _cell_volume [939.4960] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 6 0.0000 0.5000 0.2500 1 Sn Sn1 24 0.0000 0.1531 0.3057 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Rh Rh3 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
Yb3Sn13Rh4
13.1022
12.0745
13.228
13.3094
mp-3046
1
19655494225662.26
28240576065.148083
10423447811314.377
17210343785843.146
data_[Yb6Sn26Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [9.7941] _cell_length_b [9.7941] _cell_length_c [9.7941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Yb3Sn13Rh4] _chemical_formula_sum '[Yb6 Sn26 Rh8]' _cell_volume [939.4960] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 6 0.0000 0.5000 0.2500 1 Sn Sn1 24 0.0000 0.1531 0.3057 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Rh Rh3 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
Yb3Sn13Rh4
13.2935
10.4509
13.018
13.2358
mp-3047
0
1545179565834782.8
2019335104435626.8
2137186195342132.0
2103017180989972.8
data_[Mg4Ge4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.8517] _cell_length_b [9.4830] _cell_length_c [7.0256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgGeO3] _chemical_formula_sum '[Mg4 Ge4 O12]' _cell_volume [189.9903] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.2609 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0000 0.3687 0.5595 1 O O3 4 0.0000 0.0841 0.7500 1 ]
2.48000470792461
Ricci_MP
MgGeO3
15.189
15.3052
15.3298
15.3228
mp-3047
1
149511989399461.66
381857594791108.3
697016153715200.0
1243645840539347.0
data_[Mg4Ge4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.8517] _cell_length_b [9.4830] _cell_length_c [7.0256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgGeO3] _chemical_formula_sum '[Mg4 Ge4 O12]' _cell_volume [189.9903] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.2609 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0000 0.3687 0.5595 1 O O3 4 0.0000 0.0841 0.7500 1 ]
2.48000470792461
Ricci_MP
MgGeO3
14.1747
14.5819
14.8432
15.0947
mp-3048
0
221431764135620.62
223751631396544.0
220446458428034.9
267903714202118.38
data_[U2Se1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8408] _cell_length_b [3.8408] _cell_length_c [6.8561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [U2SeN2] _chemical_formula_sum '[U2 Se1 N2]' _cell_volume [87.5911] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.3333 0.6667 0.2954 1 Se Se1 1 0.0000 0.0000 0.0000 1 N N2 2 0.3333 0.6667 0.6262 1 ]
0.0
Ricci_MP
U2SeN2
14.3452
14.3498
14.3433
14.428
mp-3048
1
220933515721437.6
226544325403376.97
222231781083499.03
269540495068973.03
data_[U2Se1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8408] _cell_length_b [3.8408] _cell_length_c [6.8561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [U2SeN2] _chemical_formula_sum '[U2 Se1 N2]' _cell_volume [87.5911] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.3333 0.6667 0.2954 1 Se Se1 1 0.0000 0.0000 0.0000 1 N N2 2 0.3333 0.6667 0.6262 1 ]
0.0
Ricci_MP
U2SeN2
14.3443
14.3552
14.3468
14.4306
mp-3050
0
617468635751669.9
536290812269581.25
448202989595249.06
365253168541514.9
data_[Y24Al40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.1282] _cell_length_b [12.1282] _cell_length_c [12.1282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Y3Al5O12] _chemical_formula_sum '[Y24 Al40 O96]' _cell_volume [1783.9621] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 24 0.0000 0.2500 0.1250 1 Al Al1 24 0.0000 0.2500 0.3750 1 Al Al2 16 0.0000 0.0000 0.0000 1 O O3 96 0.0305 0.0501 0.6490 1 ]
4.49510292260112
Ricci_MP
Y3Al5O12
14.7906
14.7294
14.6515
14.5626
mp-3050
1
419309415159211.7
837135915775487.9
1124131434373805.0
1266412691134372.5
data_[Y24Al40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.1282] _cell_length_b [12.1282] _cell_length_c [12.1282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Y3Al5O12] _chemical_formula_sum '[Y24 Al40 O96]' _cell_volume [1783.9621] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 24 0.0000 0.2500 0.1250 1 Al Al1 24 0.0000 0.2500 0.3750 1 Al Al2 16 0.0000 0.0000 0.0000 1 O O3 96 0.0305 0.0501 0.6490 1 ]
4.49510292260112
Ricci_MP
Y3Al5O12
14.6225
14.9228
15.0508
15.1026
mp-3051
0
668163478203143.5
939393159200601.2
958614027538979.0
852320203923790.5
data_[Mg8Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4423] _cell_length_b [6.1028] _cell_length_c [4.9698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Mg2GeO4] _chemical_formula_sum '[Mg8 Ge4 O16]' _cell_volume [316.7087] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.2239 0.7500 0.4934 1 Ge Ge2 4 0.0943 0.2500 0.4362 1 O O3 8 0.1644 0.0214 0.2668 1 O O4 4 0.0599 0.7500 0.7298 1 O O5 4 0.0921 0.2500 0.7889 1 ]
3.4021032670965
Ricci_MP
Mg2GeO4
14.8249
14.9728
14.9816
14.9306
mp-3051
1
215191032593262.84
549362348405777.3
954124582060917.2
1576522640069187.8
data_[Mg8Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4423] _cell_length_b [6.1028] _cell_length_c [4.9698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Mg2GeO4] _chemical_formula_sum '[Mg8 Ge4 O16]' _cell_volume [316.7087] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.2239 0.7500 0.4934 1 Ge Ge2 4 0.0943 0.2500 0.4362 1 O O3 8 0.1644 0.0214 0.2668 1 O O4 4 0.0599 0.7500 0.7298 1 O O5 4 0.0921 0.2500 0.7889 1 ]
3.4021032670965
Ricci_MP
Mg2GeO4
14.3328
14.7399
14.9796
15.1977
mp-3053
0
23783376669486.938
41970095238892.22
134325796649334.05
250562955396491.2
data_[Dy3Al3Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9312] _cell_length_b [6.9312] _cell_length_c [3.9154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [DyAlNi] _chemical_formula_sum '[Dy3 Al3 Ni3]' _cell_volume [162.9011] _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 [ Dy Dy0 3 0.0000 0.5829 0.5000 1 Al Al1 3 0.0000 0.2347 0.0000 1 Ni Ni2 2 0.3333 0.6667 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
DyAlNi
13.3763
13.6229
14.1282
14.3989
mp-3053
1
31620754541438.797
44775790499200.19
136096621867656.77
254123154828920.84
data_[Dy3Al3Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9312] _cell_length_b [6.9312] _cell_length_c [3.9154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [DyAlNi] _chemical_formula_sum '[Dy3 Al3 Ni3]' _cell_volume [162.9011] _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 [ Dy Dy0 3 0.0000 0.5829 0.5000 1 Al Al1 3 0.0000 0.2347 0.0000 1 Ni Ni2 2 0.3333 0.6667 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
DyAlNi
13.5
13.651
14.1338
14.405
mp-3054
0
672833855256294.6
684178241674966.1
641089359168836.1
552495953835360.2
data_[Li8C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.4182] _cell_length_b [5.0444] _cell_length_c [6.3478] _cell_angle_alpha [90.0000] _cell_angle_beta [114.2362] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2CO3] _chemical_formula_sum '[Li8 C4 O12]' _cell_volume [245.7966] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1989 0.4491 0.8390 1 C C1 4 0.0000 0.0650 0.2500 1 O O2 8 0.1469 0.0648 0.8147 1 O O3 4 0.0000 0.3199 0.2500 1 ]
5.044596002578031
Ricci_MP
Li2CO3
14.8279
14.8352
14.8069
14.7423
mp-3054
1
807841325292077.4
1168785032186449.8
1405276605175280.2
1584854307188628.2
data_[Li8C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.4182] _cell_length_b [5.0444] _cell_length_c [6.3478] _cell_angle_alpha [90.0000] _cell_angle_beta [114.2362] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2CO3] _chemical_formula_sum '[Li8 C4 O12]' _cell_volume [245.7966] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1989 0.4491 0.8390 1 C C1 4 0.0000 0.0650 0.2500 1 O O2 8 0.1469 0.0648 0.8147 1 O O3 4 0.0000 0.3199 0.2500 1 ]
5.044596002578031
Ricci_MP
Li2CO3
14.9073
15.0677
15.1478
15.2
mp-3055
0
452996262670501.7
1019027377393954.4
1751883832202338.8
2893130612777737.0
data_[Nd1B2Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5160] _cell_length_b [5.5160] _cell_length_c [3.1254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NdB2Rh3] _chemical_formula_sum '[Nd1 B2 Rh3]' _cell_volume [82.3547] _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 [ Nd Nd0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.0000 1 Rh Rh2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
NdB2Rh3
14.6561
15.0082
15.2435
15.4614
mp-3055
1
437777880158831.75
979134850301252.4
1697623263741012.8
2827272949914294.0
data_[Nd1B2Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5160] _cell_length_b [5.5160] _cell_length_c [3.1254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NdB2Rh3] _chemical_formula_sum '[Nd1 B2 Rh3]' _cell_volume [82.3547] _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 [ Nd Nd0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.0000 1 Rh Rh2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
NdB2Rh3
14.6413
14.9908
15.2298
15.4514
mp-3056
0
1240111132950786.0
1770619293596266.2
1889944083504668.8
1388301999451668.2
data_[Na3Tl3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4158] _cell_length_b [3.4158] _cell_length_c [16.7392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaTlO2] _chemical_formula_sum '[Na3 Tl3 O6]' _cell_volume [169.1465] _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 [ Na Na0 3 -0.0000 -0.0000 0.5000 1 Tl Tl1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.2582 1 ]
0.6210998366045001
Ricci_MP
NaTlO2
15.0935
15.2481
15.2764
15.1425
mp-3056
1
124530411959169.31
325699365221205.7
604473736831804.0
1098133945278428.0
data_[Na3Tl3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4158] _cell_length_b [3.4158] _cell_length_c [16.7392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaTlO2] _chemical_formula_sum '[Na3 Tl3 O6]' _cell_volume [169.1465] _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 [ Na Na0 3 -0.0000 -0.0000 0.5000 1 Tl Tl1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.2582 1 ]
0.6210998366045001
Ricci_MP
NaTlO2
14.0953
14.5128
14.7814
15.0407
mp-3062
0
725484973060978.1
1295314886185938.8
1685407711628779.8
2016718523988927.2
data_[Sm8S6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2879] _cell_length_b [3.9371] _cell_length_c [10.1639] _cell_angle_alpha [90.0000] _cell_angle_beta [128.7122] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm4S3N2] _chemical_formula_sum '[Sm8 S6 N4]' _cell_volume [414.9056] _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 0.0634 0.5000 0.8558 1 Sm Sm1 4 0.2434 0.0000 0.3522 1 S S2 4 0.1702 0.0000 0.7819 1 S S3 2 0.0000 0.0000 0.0000 1 N N4 4 0.1458 0.5000 0.3606 1 ]
1.29229583089526
Ricci_MP
Sm4S3N2
14.8606
15.1124
15.2267
15.3046
mp-3062
1
989521015283165.6
1444905044307797.0
1751864249375613.8
2062316334797372.8
data_[Sm8S6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2879] _cell_length_b [3.9371] _cell_length_c [10.1639] _cell_angle_alpha [90.0000] _cell_angle_beta [128.7122] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm4S3N2] _chemical_formula_sum '[Sm8 S6 N4]' _cell_volume [414.9056] _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 0.0634 0.5000 0.8558 1 Sm Sm1 4 0.2434 0.0000 0.3522 1 S S2 4 0.1702 0.0000 0.7819 1 S S3 2 0.0000 0.0000 0.0000 1 N N4 4 0.1458 0.5000 0.3606 1 ]
1.29229583089526
Ricci_MP
Sm4S3N2
14.9954
15.1598
15.2435
15.3144
mp-3070
0
715791080366329.4
927863740403848.0
983117039007416.0
919610295249983.6
data_[Na8C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9684] _cell_length_b [5.3272] _cell_length_c [6.1654] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6726] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2CO3] _chemical_formula_sum '[Na8 C4 O12]' _cell_volume [288.4693] _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 0.1714 0.5000 0.7553 1 Na Na1 2 0.0000 0.0000 0.0000 1 Na Na2 2 0.0000 0.0000 0.5000 1 C C3 4 0.1634 0.5000 0.2481 1 O O4 8 0.0999 0.2888 0.2839 1 O O5 4 0.2097 0.0000 0.8237 1 ]
3.84400253529097
Ricci_MP
Na2CO3
14.8548
14.9675
14.9926
14.9636
mp-3070
1
299392672330593.06
694281441280440.5
1112979805311907.0
1701478593507253.0
data_[Na8C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9684] _cell_length_b [5.3272] _cell_length_c [6.1654] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6726] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2CO3] _chemical_formula_sum '[Na8 C4 O12]' _cell_volume [288.4693] _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 0.1714 0.5000 0.7553 1 Na Na1 2 0.0000 0.0000 0.0000 1 Na Na2 2 0.0000 0.0000 0.5000 1 C C3 4 0.1634 0.5000 0.2481 1 O O4 8 0.0999 0.2888 0.2839 1 O O5 4 0.2097 0.0000 0.8237 1 ]
3.84400253529097
Ricci_MP
Na2CO3
14.4762
14.8415
15.0465
15.2308
mp-3074
0
505382199475471.4
529789472899116.5
501432536033199.5
477869202050764.3
data_[K8Ag8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.0325] _cell_length_b [10.0325] _cell_length_c [5.5497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KAgO] _chemical_formula_sum '[K8 Ag8 O8]' _cell_volume [558.5754] _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 [ K K0 8 0.0000 0.3218 0.5000 1 Ag Ag1 8 0.1477 0.1477 0.0000 1 O O2 8 0.0000 0.2942 0.0000 1 ]
1.47160524484073
Ricci_MP
KAgO
14.7036
14.7241
14.7002
14.6793
mp-3074
1
414696668720773.0
917595499482403.6
1412275782304036.2
2030306769809110.8
data_[K8Ag8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.0325] _cell_length_b [10.0325] _cell_length_c [5.5497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KAgO] _chemical_formula_sum '[K8 Ag8 O8]' _cell_volume [558.5754] _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 [ K K0 8 0.0000 0.3218 0.5000 1 Ag Ag1 8 0.1477 0.1477 0.0000 1 O O2 8 0.0000 0.2942 0.0000 1 ]
1.47160524484073
Ricci_MP
KAgO
14.6177
14.9627
15.1499
15.3076
mp-3075
0
1236277287907742.2
1274853978565663.0
1163846148402007.2
988544218574214.6
data_[Tl8Ge8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2632] _cell_length_b [6.7434] _cell_length_c [14.5313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TlGeS2] _chemical_formula_sum '[Tl8 Ge8 S16]' _cell_volume [907.6973] _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 [ Tl Tl0 4 0.0169 0.7500 0.3773 1 Tl Tl1 4 0.1414 0.2500 0.1817 1 Ge Ge2 4 0.0843 0.2500 0.9572 1 Ge Ge3 4 0.2436 0.7500 0.9268 1 S S4 8 0.1443 0.0049 0.8456 1 S S5 4 0.0217 0.2500 0.4132 1 S S6 4 0.1711 0.7500 0.0743 1 ]
1.763297674128
Ricci_MP
TlGeS2
15.0921
15.1055
15.0659
14.995
mp-3075
1
633365195509195.1
1148195068479356.8
1548764539006225.0
1966300434418828.0
data_[Tl8Ge8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2632] _cell_length_b [6.7434] _cell_length_c [14.5313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TlGeS2] _chemical_formula_sum '[Tl8 Ge8 S16]' _cell_volume [907.6973] _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 [ Tl Tl0 4 0.0169 0.7500 0.3773 1 Tl Tl1 4 0.1414 0.2500 0.1817 1 Ge Ge2 4 0.0843 0.2500 0.9572 1 Ge Ge3 4 0.2436 0.7500 0.9268 1 S S4 8 0.1443 0.0049 0.8456 1 S S5 4 0.0217 0.2500 0.4132 1 S S6 4 0.1711 0.7500 0.0743 1 ]
1.763297674128
Ricci_MP
TlGeS2
14.8017
15.06
15.19
15.2936
mp-3076
0
2518588368969.917
18806205019246.44
39126864138739.84
72008116059347.48
data_[La4Sn4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6272] _cell_length_b [4.7074] _cell_length_c [8.1736] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LaSnPt] _chemical_formula_sum '[La4 Sn4 Pt4]' _cell_volume [293.4702] _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 0.0154 0.2500 0.6945 1 Sn Sn1 4 0.1735 0.2500 0.0826 1 Pt Pt2 4 0.2110 0.7500 0.9080 1 ]
0.0
Ricci_MP
LaSnPt
12.4012
13.2743
13.5925
13.8574
mp-3076
1
513212013168.9856
9433819207744.809
27833100008166.77
63893249929226.43
data_[La4Sn4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6272] _cell_length_b [4.7074] _cell_length_c [8.1736] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LaSnPt] _chemical_formula_sum '[La4 Sn4 Pt4]' _cell_volume [293.4702] _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 0.0154 0.2500 0.6945 1 Sn Sn1 4 0.1735 0.2500 0.0826 1 Pt Pt2 4 0.2110 0.7500 0.9080 1 ]
0.0
Ricci_MP
LaSnPt
11.7103
12.9747
13.4446
13.8055
mp-3077
0
471525335512697.5
494565830159625.5
296950724300238.7
78772730754978.67
data_[Sm4Al4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [4.2259] _cell_length_b [4.2259] _cell_length_c [14.7117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [SmAlGe] _chemical_formula_sum '[Sm4 Al4 Ge4]' _cell_volume [262.7243] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0850 1 Al Al1 4 0.0000 0.0000 0.6691 1 Ge Ge2 4 0.0000 0.0000 0.5035 1 ]
0.0
Ricci_MP
SmAlGe
14.6735
14.6942
14.4727
13.8964
mp-3077
1
906612387959800.0
1025474918796808.6
732251826811326.4
439639092224332.5
data_[Sm4Al4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [4.2259] _cell_length_b [4.2259] _cell_length_c [14.7117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [SmAlGe] _chemical_formula_sum '[Sm4 Al4 Ge4]' _cell_volume [262.7243] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0850 1 Al Al1 4 0.0000 0.0000 0.6691 1 Ge Ge2 4 0.0000 0.0000 0.5035 1 ]
0.0
Ricci_MP
SmAlGe
14.9574
15.0109
14.8647
14.6431