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8.78k
ALEX_PBE
agm004467241
BaPt
data_[Ba8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.1667] _cell_length_b [9.1667] _cell_length_c [6.1218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [BaPt] _chemical_formula_sum '[Ba8 Pt8]' _cell_volume [514.4112] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.0834 0.2917 0.5000 1 Pt Pt1 8 0.0631 0.2085 0.0000 1 ]
ALEX_PBE
agm004286163
Zn2RuRh
data_[Zn4Ru2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.0122] _cell_length_b [2.7834] _cell_length_c [4.5584] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8221] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Zn2RuRh] _chemical_formula_sum '[Zn4 Ru2 Rh2]' _cell_volume [112.3121] _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 [ Zn Zn0 2 0.0036 0.0000 0.0014 1 Zn Zn1 2 0.2465 0.0000 0.7491 1 Ru Ru2 2 0.2542 0.5000 0.2515 1 Rh Rh3 2 0.4956 0.0000 0.4980 1 ]
ALEX_PBE
agm003363821
Pm2Er5Bi4
data_[Pm4Er10Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [34.5696] _cell_length_b [3.3953] _cell_length_c [6.1527] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7649] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2Er5Bi4] _chemical_formula_sum '[Pm4 Er10 Bi8]' _cell_volume [721.3358] _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 [ Pm Pm0 4 0.2136 0.0000 0.6802 1 Er Er1 4 0.1193 0.0000 0.8998 1 Er Er2 4 0.1229 0.0000 0.4020 1 Er Er3 2 0.0000 0.5000 0.5000 1 Bi Bi4 4 0.0431 0.0000 0.1316 1 Bi Bi5 4 0.1938 0.5000 0.1703 1 ]
ALEX_PBE
agm003412957
Ba2Zn3Ga
data_[Ba16Zn24Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [9.2783] _cell_length_b [9.3378] _cell_length_c [16.2202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Ba2Zn3Ga] _chemical_formula_sum '[Ba16 Zn24 Ga8]' _cell_volume [1405.2966] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.0000 0.2330 0.0000 1 Ba Ba1 8 0.2500 0.2500 0.2500 1 Zn Zn2 16 0.2401 0.0000 0.4165 1 Zn Zn3 8 0.0000 0.0000 0.1710 1 Ga Ga4 8 0.0000 0.0000 0.3363 1 ]
ALEX_SCAN
agm004262592
TaBe2Rh
data_[Ta3Be6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7324] _cell_length_b [2.7324] _cell_length_c [23.8268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TaBe2Rh] _chemical_formula_sum '[Ta3 Be6 Rh3]' _cell_volume [154.0560] _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 [ Ta Ta0 3 0.0000 0.0000 0.2514 1 Be Be1 3 0.0000 0.0000 0.0085 1 Be Be2 3 0.0000 0.0000 0.7494 1 Rh Rh3 3 0.0000 0.0000 0.4906 1 ]
ALEX_PBE
agm003576262
Zr6ZnGa3
data_[Zr12Zn2Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4934] _cell_length_b [7.7508] _cell_length_c [11.2620] _cell_angle_alpha [90.0000] _cell_angle_beta [118.8819] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Zr6ZnGa3] _chemical_formula_sum '[Zr12 Zn2 Ga6]' _cell_volume [419.8655] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0936 0.0340 0.2500 1 Zr Zr1 4 0.1603 0.6694 0.0700 1 Zr Zr2 4 0.4807 0.1689 0.0708 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 Ga Ga4 4 0.3676 0.1282 0.7498 1 Ga Ga5 2 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm004839752
SmEr2PuAs4
data_[Sm1Er2Pu1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1385] _cell_length_b [4.1355] _cell_length_c [7.1493] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4794] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SmEr2PuAs4] _chemical_formula_sum '[Sm1 Er2 Pu1 As4]' _cell_volume [198.9784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.5000 0.5000 0.0000 1 Er Er1 1 0.0000 0.0000 0.0000 1 Er Er2 1 0.0000 0.5000 0.5000 1 Pu Pu3 1 0.5000 0.0000 0.5000 1 As As4 2 0.2441 0.0000 0.7447 1 As As5 2 0.2466 0.5000 0.2523 1 ]
ALEX_PBE
agm003602314
BeTcB
data_[Be4Tc4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.0245] _cell_length_b [12.8451] _cell_length_c [2.9574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BeTcB] _chemical_formula_sum '[Be4 Tc4 B4]' _cell_volume [114.8938] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.2898 0.2500 1 Tc Tc1 4 0.0000 0.0967 0.2500 1 B B2 4 0.0000 0.4574 0.2500 1 ]
ALEX_PBE
agm002164618
YbIN
data_[Yb2I2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7921] _cell_length_b [3.7921] _cell_length_c [10.6356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [YbIN] _chemical_formula_sum '[Yb2 I2 N2]' _cell_volume [152.9417] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.5000 0.1206 1 I I1 2 0.0000 0.5000 0.6886 1 N N2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001743961
VGeO2F
data_[V1Ge1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8384] _cell_length_b [3.8384] _cell_length_c [4.0662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VGeO2F] _chemical_formula_sum '[V1 Ge1 O2 F1]' _cell_volume [59.9080] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1 Ge Ge1 1 0.5000 0.5000 0.5000 1 O O2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006105208
Sr4Li3Cu
data_[Sr4Li3Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.6543] _cell_length_b [4.7889] _cell_length_c [12.6676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sr4Li3Cu] _chemical_formula_sum '[Sr4 Li3 Cu1]' _cell_volume [282.3434] _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 0.1372 1 Sr Sr1 1 0.0000 0.5000 0.8713 1 Sr Sr2 1 0.5000 0.0000 0.6519 1 Sr Sr3 1 0.5000 0.5000 0.3366 1 Li Li4 1 0.0000 0.0000 0.4307 1 Li Li5 1 0.0000 0.5000 0.5623 1 Li Li6 1 0.5000 0.0000 0.9501 1 Cu Cu7 1 0.5000 0.5000 0.0600 1 ]
OQMD
1360435
BaRe3F
data_[Ba1Re3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5251] _cell_length_b [4.5251] _cell_length_c [4.5251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaRe3F] _chemical_formula_sum '[Ba1 Re3 F1]' _cell_volume [92.6559] _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 Re Re1 3 0.0000 0.5000 0.5000 1 F F2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005603210
Pm3(Tl2Cd)2
data_[Pm6Tl8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6740] _cell_length_b [4.9999] _cell_length_c [9.4570] _cell_angle_alpha [90.0000] _cell_angle_beta [114.8428] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3(Tl2Cd)2] _chemical_formula_sum '[Pm6 Tl8 Cd4]' _cell_volume [500.9163] _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 [ Pm Pm0 4 0.1705 0.5000 0.1684 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.0906 0.0000 0.9255 1 Tl Tl3 4 0.1849 0.5000 0.5202 1 Cd Cd4 4 0.1000 0.5000 0.7715 1 ]
OQMD
1091848
SmFePO
data_[Sm2Fe2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.3083] _cell_length_b [4.4490] _cell_length_c [6.7879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [SmFePO] _chemical_formula_sum '[Sm2 Fe2 P2 O2]' _cell_volume [130.1054] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.5000 0.3179 0.0885 1 Fe Fe1 2 0.0000 0.1676 0.4399 1 P P2 2 0.0000 0.3243 0.7922 1 O O3 2 0.5000 0.1765 0.4334 1 ]
ALEX_SCAN
agm002417234
BeInW3
data_[Be1In1W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2702] _cell_length_b [4.2702] _cell_length_c [4.2702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeInW3] _chemical_formula_sum '[Be1 In1 W3]' _cell_volume [77.8636] _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 [ Be Be0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 W W2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001715654
NaAgTeI2
data_[Na1Ag1Te1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8981] _cell_length_b [5.8981] _cell_length_c [5.4772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaAgTeI2] _chemical_formula_sum '[Na1 Ag1 Te1 I2]' _cell_volume [190.5348] _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 [ Na Na0 1 0.0000 0.0000 0.5000 1 Ag Ag1 1 0.5000 0.5000 0.0000 1 Te Te2 1 0.5000 0.5000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003357004
Nd8Ho2Tm3
data_[Nd16Ho4Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.7267] _cell_length_b [20.3368] _cell_length_c [5.7099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nd8Ho2Tm3] _chemical_formula_sum '[Nd16 Ho4 Tm6]' _cell_volume [897.2296] _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 [ Nd Nd0 8 0.2039 0.1054 0.5000 1 Nd Nd1 4 0.0000 0.1734 0.0000 1 Nd Nd2 4 0.0000 0.3702 0.0000 1 Ho Ho3 4 0.0000 0.2608 0.5000 1 Tm Tm4 4 0.2140 0.0000 0.0000 1 Tm Tm5 2 0.0000 0.5000 0.5000 1 ]
OQMD
1119255
TiTcW2
data_[Ti4Tc4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2846] _cell_length_b [6.2846] _cell_length_c [6.2846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiTcW2] _chemical_formula_sum '[Ti4 Tc4 W8]' _cell_volume [248.2237] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.0000 0.5000 1 W W3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001432676
TiCdGeIr2
data_[Ti1Cd1Ge1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5438] _cell_length_b [4.5438] _cell_length_c [4.8717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiCdGeIr2] _chemical_formula_sum '[Ti1 Cd1 Ge1 Ir2]' _cell_volume [100.5824] _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 [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Ir Ir3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001812127
Ba2SbS
data_[Ba2Sb1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9168] _cell_length_b [3.9168] _cell_length_c [8.6080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2SbS] _chemical_formula_sum '[Ba2 Sb1 S1]' _cell_volume [132.0594] _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 2 0.0000 0.0000 0.2197 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 S S2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001948439
AcTe2Au
data_[Ac3Te6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7725] _cell_length_b [4.7725] _cell_length_c [19.9151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcTe2Au] _chemical_formula_sum '[Ac3 Te6 Au3]' _cell_volume [392.8260] _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 [ Ac Ac0 3 -0.0000 -0.0000 0.5000 1 Te Te1 6 0.0000 0.0000 0.7401 1 Au Au2 3 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-394762
CsAl
data_[Cs2Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8547] _cell_length_b [3.1924] _cell_length_c [6.9419] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6133] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CsAl] _chemical_formula_sum '[Cs2 Al2]' _cell_volume [144.7901] _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 2 0.1882 0.0000 0.3048 1 Al Al1 2 0.3599 0.0000 0.8424 1 ]
QE_TB
JQE-304098
CaCd
data_[Ca2Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.0256] _cell_length_b [5.6930] _cell_length_c [4.0256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaCd] _chemical_formula_sum '[Ca2 Cd2]' _cell_volume [92.2557] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.2700 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003655365
Pr5HoGe4
data_[Pr10Ho2Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9928] _cell_length_b [5.1174] _cell_length_c [7.0587] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2093] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr5HoGe4] _chemical_formula_sum '[Pr10 Ho2 Ge8]' _cell_volume [577.5683] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1641 0.0000 0.4978 1 Pr Pr1 4 0.1659 0.0000 0.0068 1 Pr Pr2 2 0.0000 0.5000 0.5000 1 Ho Ho3 2 0.0000 0.5000 0.0000 1 Ge Ge4 4 0.0088 0.0000 0.7611 1 Ge Ge5 4 0.1752 0.5000 0.2481 1 ]
ALEX_PBE
agm003335028
Tb2Zn3Cu4
data_[Tb8Zn12Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.3920] _cell_length_b [14.9428] _cell_length_c [7.5808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Tb2Zn3Cu4] _chemical_formula_sum '[Tb8 Zn12 Cu16]' _cell_volume [610.7981] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0000 0.1109 0.4123 1 Zn Zn1 8 0.2500 0.2270 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Cu Cu3 8 0.0000 0.1794 0.0184 1 Cu Cu4 8 0.2500 0.0597 0.7500 1 ]
ALEX_SCAN
agm003158006
Ca2Y
data_[Ca2Y1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6830] _cell_length_b [3.6830] _cell_length_c [9.2530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca2Y] _chemical_formula_sum '[Ca2 Y1]' _cell_volume [108.6946] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.3333 0.6667 0.3253 1 Y Y1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001412661
TbDyHoTm
data_[Tb4Dy4Ho4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9499] _cell_length_b [7.9499] _cell_length_c [7.9499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbDyHoTm] _chemical_formula_sum '[Tb4 Dy4 Ho4 Tm4]' _cell_volume [502.4458] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 Ho Ho2 4 0.2500 0.2500 0.2500 1 Tm Tm3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005672622
Sr2Sn7Au12
data_[Sr2Sn7Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [10.6620] _cell_length_b [10.6620] _cell_length_c [5.1561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Sr2Sn7Au12] _chemical_formula_sum '[Sr2 Sn7 Au12]' _cell_volume [507.6163] _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 2 0.3333 0.6667 0.8111 1 Sn Sn1 6 0.1064 0.7205 0.3455 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Au Au3 6 0.0609 0.4526 0.2061 1 Au Au4 6 0.1451 0.2934 0.8333 1 ]
OQMD
1748764
SrAlBO3F2
data_[Sr2Al2B2O6F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [4.7436] _cell_length_b [4.7436] _cell_length_c [8.7700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [SrAlBO3F2] _chemical_formula_sum '[Sr2 Al2 B2 O6 F4]' _cell_volume [170.9043] _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 [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Al Al1 2 0.3333 0.6667 0.2500 1 B B2 2 0.3333 0.6667 0.7500 1 O O3 6 0.0597 0.3632 0.7500 1 F F4 4 0.3333 0.6667 0.4588 1 ]
ALEX_PBE
agm004055339
AgPt2Cl
data_[Ag2Pt4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.5396] _cell_length_b [10.1372] _cell_length_c [2.8833] _cell_angle_alpha [90.0000] _cell_angle_beta [121.4248] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AgPt2Cl] _chemical_formula_sum '[Ag2 Pt4 Cl2]' _cell_volume [138.1651] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.5000 0.5000 1 Pt Pt1 4 0.2500 0.2500 0.0000 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003533807
Hf8VPb2
data_[Hf16V2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0955] _cell_length_b [6.7109] _cell_length_c [14.1584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Hf8VPb2] _chemical_formula_sum '[Hf16 V2 Pb4]' _cell_volume [484.1557] _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 [ Hf Hf0 8 0.0000 0.2709 0.1283 1 Hf Hf1 4 0.0000 0.2421 0.5000 1 Hf Hf2 4 0.0000 0.5000 0.3280 1 V V3 2 0.0000 0.0000 0.0000 1 Pb Pb4 4 0.0000 0.0000 0.3095 1 ]
ALEX_PBE
agm003004406
Ni2SnW2
data_[Ni4Sn2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4075] _cell_length_b [6.4075] _cell_length_c [3.6413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ni2SnW2] _chemical_formula_sum '[Ni4 Sn2 W4]' _cell_volume [149.4978] _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 [ Ni Ni0 4 0.1289 0.3711 0.0000 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 W W2 4 0.1601 0.6601 0.5000 1 ]
ALEX_PBE
agm001547472
TaCoSn2Ir
data_[Ta1Co1Sn2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0212] _cell_length_b [5.0212] _cell_length_c [4.4590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaCoSn2Ir] _chemical_formula_sum '[Ta1 Co1 Sn2 Ir1]' _cell_volume [112.4228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Co Co1 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003582764
Ho7ThSc3
data_[Ho7Th1Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [6.9239] _cell_length_b [6.9239] _cell_length_c [8.2478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Ho7ThSc3] _chemical_formula_sum '[Ho7 Th1 Sc3]' _cell_volume [342.4241] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0025 0.5012 0.4592 1 Ho Ho1 3 0.3280 0.1640 0.1108 1 Ho Ho2 1 0.3333 0.6667 0.1092 1 Th Th3 1 0.0000 0.0000 0.4530 1 Sc Sc4 3 0.1645 0.3291 0.7810 1 ]
ALEX_PBE
agm003705798
V3PH
data_[V12P4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2693] _cell_length_b [3.1732] _cell_length_c [6.1036] _cell_angle_alpha [90.0000] _cell_angle_beta [94.7231] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V3PH] _chemical_formula_sum '[V12 P4 H4]' _cell_volume [236.8259] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0086 0.0000 0.7559 1 V V1 4 0.1324 0.5000 0.4675 1 V V2 4 0.1729 0.0000 0.1186 1 P P3 4 0.1975 0.0000 0.7418 1 H H4 4 0.0747 0.5000 0.1759 1 ]
ALEX_PBE
agm004486212
Rb2HgTeF6
data_[Rb8Hg4Te4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.0306] _cell_length_b [10.0306] _cell_length_c [10.0306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2HgTeF6] _chemical_formula_sum '[Rb8 Hg4 Te4 F24]' _cell_volume [1009.1948] _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 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 F F3 24 0.0000 0.0000 0.2086 1 ]
ALEX_PBE
agm004591667
SrTl2P2Pt7
data_[Sr2Tl4P4Pt14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7556] _cell_length_b [5.7507] _cell_length_c [14.2887] _cell_angle_alpha [90.0000] _cell_angle_beta [95.3337] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrTl2P2Pt7] _chemical_formula_sum '[Sr2 Tl4 P4 Pt14]' _cell_volume [470.8964] _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 [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0857 0.0000 0.3997 1 P P2 4 0.0596 0.5000 0.2475 1 Pt Pt3 8 0.2108 0.2508 0.8364 1 Pt Pt4 4 0.0743 0.5000 0.4078 1 Pt Pt5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005919263
Tb2PmSe4
data_[Tb4Pm2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.4354] _cell_length_b [4.1455] _cell_length_c [7.1843] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0884] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2PmSe4] _chemical_formula_sum '[Tb4 Pm2 Se8]' _cell_volume [412.8682] _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 [ Tb Tb0 4 0.2347 0.5000 0.7260 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.1271 0.0000 0.4491 1 Se Se3 4 0.1384 0.5000 0.9942 1 ]
ALEX_PBE
agm003952734
YCoCl2
data_[Y2Co2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7784] _cell_length_b [3.6404] _cell_length_c [4.1415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4025] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YCoCl2] _chemical_formula_sum '[Y2 Co2 Cl4]' _cell_volume [207.7264] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Co Co1 2 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.1363 0.0000 0.2372 1 ]
ALEX_PBE
agm001107103
NdLu3Mn
data_[Nd1Lu3Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Lu 1.2700 1.7500 1.0010 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2245] _cell_length_b [5.2245] _cell_length_c [5.2245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NdLu3Mn] _chemical_formula_sum '[Nd1 Lu3 Mn1]' _cell_volume [142.6071] _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 0.5000 0.5000 0.5000 1 Lu Lu1 3 0.0000 0.0000 0.5000 1 Mn Mn2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004022915
ZrCu2Ru
data_[Zr1Cu2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.8733] _cell_length_b [3.8330] _cell_length_c [5.1657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZrCu2Ru] _chemical_formula_sum '[Zr1 Cu2 Ru1]' _cell_volume [56.8929] _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 [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.5000 0.5000 0.2682 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003676347
In5SnHg6
data_[In10Sn2Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8209] _cell_length_b [11.4244] _cell_length_c [8.6530] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2372] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [In5SnHg6] _chemical_formula_sum '[In10 Sn2 Hg12]' _cell_volume [653.5768] _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 [ In In0 4 0.0000 0.1709 0.5000 1 In In1 4 0.0000 0.3336 0.0000 1 In In2 2 0.0000 0.5000 0.5000 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 Hg Hg4 8 0.2494 0.1659 0.2491 1 Hg Hg5 4 0.2460 0.0000 0.7474 1 ]
ALEX_PBE
agm005922853
La12Nd3In
data_[La12Nd3In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1845] _cell_length_b [5.1845] _cell_length_c [21.0179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La12Nd3In] _chemical_formula_sum '[La12 Nd3 In1]' _cell_volume [564.9327] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.1199 1 La La1 4 0.0000 0.5000 0.3727 1 La La2 2 0.5000 0.5000 0.2479 1 La La3 1 0.5000 0.5000 0.0000 1 La La4 1 0.5000 0.5000 0.5000 1 Nd Nd5 2 0.0000 0.0000 0.2466 1 Nd Nd6 1 0.0000 0.0000 0.5000 1 In In7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003977202
CoCuMo
data_[Co2Cu2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.6463] _cell_length_b [3.6938] _cell_length_c [7.7700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CoCuMo] _chemical_formula_sum '[Co2 Cu2 Mo2]' _cell_volume [75.9517] _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 [ Co Co0 2 0.0000 0.5000 0.0011 1 Cu Cu1 2 0.0000 0.5000 0.6633 1 Mo Mo2 2 0.0000 0.5000 0.3356 1 ]
ALEX_SCAN
agm003163052
Be3Cu
data_[Be3Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.2664] _cell_length_b [3.2664] _cell_length_c [3.2664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Be3Cu] _chemical_formula_sum '[Be3 Cu1]' _cell_volume [34.8501] _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 [ Be Be0 3 0.0000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 ]
MP
mp-1222309
LiDySe2
data_[Li1Dy1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0896] _cell_length_b [4.0896] _cell_length_c [5.5701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiDySe2] _chemical_formula_sum '[Li1 Dy1 Se2]' _cell_volume [93.1592] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Dy Dy1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Se Se3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004557104
Tb2Nd2Tm2Mg
data_[Tb4Nd4Tm4Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1580] _cell_length_b [3.6614] _cell_length_c [11.5861] _cell_angle_alpha [90.0000] _cell_angle_beta [119.4408] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Nd2Tm2Mg] _chemical_formula_sum '[Tb4 Nd4 Tm4 Mg2]' _cell_volume [449.1550] _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 [ Tb Tb0 4 0.1810 0.5000 0.0884 1 Nd Nd1 4 0.0261 0.5000 0.7433 1 Tm Tm2 4 0.2443 0.5000 0.6243 1 Mg Mg3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003294286
AcB12
data_[Ac4B48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7287] _cell_length_b [7.7287] _cell_length_c [7.7287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcB12] _chemical_formula_sum '[Ac4 B48]' _cell_volume [461.6639] _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 [ Ac Ac0 4 0.0000 0.0000 0.0000 1 B B1 48 0.0000 0.1672 0.3328 1 ]
ALEX_PBE
agm005467301
Sc5Ir
data_[Sc5Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2527] _cell_length_b [3.2527] _cell_length_c [12.5650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc5Ir] _chemical_formula_sum '[Sc5 Ir1]' _cell_volume [132.9357] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.1258 1 Sc Sc1 2 0.5000 0.5000 0.3189 1 Sc Sc2 1 0.0000 0.0000 0.5000 1 Ir Ir3 1 0.5000 0.5000 0.0000 1 ]
OQMD
358334
Zr2Be2O5
data_[Zr2Be2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4588] _cell_length_b [3.4588] _cell_length_c [6.6783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2Be2O5] _chemical_formula_sum '[Zr2 Be2 O5]' _cell_volume [79.8934] _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 [ Zr Zr0 1 0.5000 0.5000 0.0000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 Be Be2 2 0.0000 0.0000 0.2569 1 O O3 4 0.0000 0.5000 0.2235 1 O O4 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002148283
CaFeF6
data_[Ca4Fe4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0324] _cell_length_b [8.0324] _cell_length_c [8.0324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaFeF6] _chemical_formula_sum '[Ca4 Fe4 F24]' _cell_volume [518.2490] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 F F2 24 0.0000 0.0000 0.2227 1 ]
ALEX_PBE
agm001665756
KGaAg2Au
data_[K1Ga1Ag2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1057] _cell_length_b [5.1057] _cell_length_c [5.0139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KGaAg2Au] _chemical_formula_sum '[K1 Ga1 Ag2 Au1]' _cell_volume [130.7014] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1462024
YTmB4
data_[Y1Tm1B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.2778] _cell_length_b [3.2778] _cell_length_c [7.6194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [YTmB4] _chemical_formula_sum '[Y1 Tm1 B4]' _cell_volume [70.8940] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Tm Tm1 1 0.0000 0.0000 0.5000 1 B B2 4 0.3333 0.6667 0.2544 1 ]
JARVIS-DFT
JVASP-64197
Ba4TlHg
data_[Ba16Tl4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.1107] _cell_length_b [10.1107] _cell_length_c [10.1107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ba4TlHg] _chemical_formula_sum '[Ba16 Tl4 Hg4]' _cell_volume [1033.5932] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 16 0.1252 0.3748 0.1252 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003778208
AlPSe2
data_[Al1P1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1278] _cell_length_b [3.1278] _cell_length_c [8.3630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlPSe2] _chemical_formula_sum '[Al1 P1 Se2]' _cell_volume [81.8168] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5372 1 P P1 1 0.0000 0.0000 0.6949 1 Se Se2 1 0.0000 0.0000 0.3487 1 Se Se3 1 0.5000 0.5000 0.9192 1 ]
ALEX_PBE
agm003415246
La2TcN3
data_[La4Tc2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6086] _cell_length_b [3.9498] _cell_length_c [13.1018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La2TcN3] _chemical_formula_sum '[La4 Tc2 N6]' _cell_volume [186.7446] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.3529 1 Tc Tc1 2 0.0000 0.5000 0.0000 1 N N2 4 0.0000 0.5000 0.1578 1 N N3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001338745
CaNdEuSn
data_[Ca4Nd4Eu4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9627] _cell_length_b [7.9627] _cell_length_c [7.9627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaNdEuSn] _chemical_formula_sum '[Ca4 Nd4 Eu4 Sn4]' _cell_volume [504.8630] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Nd Nd1 4 0.0000 0.0000 0.5000 1 Eu Eu2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003611555
TmAlCd
data_[Tm4Al4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.8262] _cell_length_b [15.0625] _cell_length_c [3.7477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TmAlCd] _chemical_formula_sum '[Tm4 Al4 Cd4]' _cell_volume [272.4373] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0901 0.7500 1 Al Al1 4 0.0000 0.4343 0.7500 1 Cd Cd2 4 0.0000 0.2739 0.2500 1 ]
ALEX_PBE
agm003600632
ThTlAu
data_[Th2Tl2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.2569] _cell_length_b [5.2569] _cell_length_c [6.5011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ThTlAu] _chemical_formula_sum '[Th2 Tl2 Au2]' _cell_volume [155.5908] _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 [ Th Th0 2 0.3333 0.6667 0.2500 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Au Au2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm002558204
BiAu3O
data_[Bi1Au3O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6173] _cell_length_b [4.6173] _cell_length_c [4.6173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BiAu3O] _chemical_formula_sum '[Bi1 Au3 O1]' _cell_volume [98.4357] _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 [ Bi Bi0 1 0.5000 0.5000 0.5000 1 Au Au1 3 0.0000 0.0000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001396249
CaSmCoPd
data_[Ca4Sm4Co4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9615] _cell_length_b [6.9615] _cell_length_c [6.9615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaSmCoPd] _chemical_formula_sum '[Ca4 Sm4 Co4 Pd4]' _cell_volume [337.3645] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003637289
AgS2Cl
data_[Ag2S4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [3.8159] _cell_length_b [9.6492] _cell_length_c [5.5549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.8292] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AgS2Cl] _chemical_formula_sum '[Ag2 S4 Cl2]' _cell_volume [204.5082] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.2230 0.7500 0.2522 1 S S1 4 0.1965 0.5566 0.5575 1 Cl Cl2 2 0.2910 0.2500 0.0495 1 ]
ALEX_PBE
agm005693609
PrZn11Pt
data_[Pr2Zn22Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2346] _cell_length_b [12.7402] _cell_length_c [6.8561] _cell_angle_alpha [90.0000] _cell_angle_beta [111.8847] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrZn11Pt] _chemical_formula_sum '[Pr2 Zn22 Pt2]' _cell_volume [424.2788] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Zn Zn1 8 0.1073 0.3885 0.2197 1 Zn Zn2 8 0.1642 0.8230 0.3560 1 Zn Zn3 4 0.2500 0.2500 0.0000 1 Zn Zn4 2 0.0000 0.5000 0.5000 1 Pt Pt5 2 0.0000 0.0000 0.5000 1 ]
OQMD
1592612
In2Ge
data_[In16Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.5857] _cell_length_b [8.5857] _cell_length_c [8.5857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [In2Ge] _chemical_formula_sum '[In16 Ge8]' _cell_volume [632.8933] _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 [ In In0 16 0.1250 0.1250 0.1250 1 Ge Ge1 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001782017
SiSnSb2I
data_[Si1Sn1Sb2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3201] _cell_length_b [5.3201] _cell_length_c [5.4445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SiSnSb2I] _chemical_formula_sum '[Si1 Sn1 Sb2 I1]' _cell_volume [154.0991] _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 [ Si Si0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003834540
CaZrSc2
data_[Ca2Zr2Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.7970] _cell_length_b [9.3913] _cell_length_c [3.2907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CaZrSc2] _chemical_formula_sum '[Ca2 Zr2 Sc4]' _cell_volume [210.0545] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5000 1 Zr Zr1 2 0.0000 0.5000 0.5000 1 Sc Sc2 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm005796177
TcNi5Pd
data_[Tc4Ni20Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1383] _cell_length_b [6.8594] _cell_length_c [8.6078] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0282] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TcNi5Pd] _chemical_formula_sum '[Tc4 Ni20 Pd4]' _cell_volume [342.6286] _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 [ Tc Tc0 4 0.4977 0.6034 0.8085 1 Ni Ni1 4 0.0710 0.5840 0.6353 1 Ni Ni2 4 0.2250 0.1131 0.3806 1 Ni Ni3 4 0.2253 0.6115 0.2812 1 Ni Ni4 4 0.3565 0.0858 0.0424 1 Ni Ni5 4 0.3672 0.7095 0.0484 1 Pd Pd6 4 0.0577 0.1849 0.6123 1 ]
ALEX_PBE
agm004435393
KTl2P
data_[K1Tl2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9543] _cell_length_b [3.9543] _cell_length_c [7.6467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KTl2P] _chemical_formula_sum '[K1 Tl2 P1]' _cell_volume [119.5655] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5267 1 Tl Tl1 1 0.0000 0.0000 0.9607 1 Tl Tl2 1 0.5000 0.5000 0.1931 1 P P3 1 0.5000 0.5000 0.8196 1 ]
ALEX_PBE
agm006083504
Tm4Te3Pd
data_[Tm8Te6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.5855] _cell_length_b [8.5943] _cell_length_c [7.2485] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9378] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [Tm4Te3Pd] _chemical_formula_sum '[Tm8 Te6 Pd2]' _cell_volume [446.9663] _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 [ Tm Tm0 4 0.2700 0.3432 0.0243 1 Tm Tm1 4 0.2828 0.1132 0.4908 1 Te Te2 2 0.0000 0.1238 0.7500 1 Te Te3 2 0.0000 0.3899 0.2500 1 Te Te4 2 0.5000 0.3843 0.7500 1 Pd Pd5 2 0.5000 0.1130 0.2500 1 ]
ALEX_PBE
agm003616863
TbHoBi2
data_[Tb3Ho3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4767] _cell_length_b [4.4767] _cell_length_c [21.8952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbHoBi2] _chemical_formula_sum '[Tb3 Ho3 Bi6]' _cell_volume [380.0175] _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 [ Tb Tb0 3 0.0000 0.0000 0.0000 1 Ho Ho1 3 -0.0000 -0.0000 0.5000 1 Bi Bi2 6 0.0000 0.0000 0.2493 1 ]
ALEX_PBE
agm001256814
Rb3Na5Hg12
data_[Rb24Na40Hg96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [19.0188] _cell_length_b [19.0188] _cell_length_c [19.0188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Rb3Na5Hg12] _chemical_formula_sum '[Rb24 Na40 Hg96]' _cell_volume [6879.4178] _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 24 0.0000 0.2500 0.1250 1 Na Na1 24 0.0000 0.2500 0.3750 1 Na Na2 16 0.0000 0.0000 0.0000 1 Hg Hg3 96 0.0050 0.0704 0.6473 1 ]
ALEX_PBE
agm003712274
ErCd3Hg
data_[Er4Cd12Hg4] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.8031] _cell_length_b [3.8624] _cell_length_c [12.7676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ErCd3Hg] _chemical_formula_sum '[Er4 Cd12 Hg4]' _cell_volume [483.4261] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.1590 0.7500 0.5004 1 Cd Cd1 4 0.0907 0.2500 0.6995 1 Cd Cd2 4 0.0943 0.7500 0.8924 1 Cd Cd3 4 0.1388 0.2500 0.3000 1 Hg Hg4 4 0.1344 0.7500 0.1169 1 ]
ALEX_PBE
agm004956197
CaMn(InBr3)2
data_[Ca3Mn3In6Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.8130] _cell_length_b [7.8130] _cell_length_c [18.6748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CaMn(InBr3)2] _chemical_formula_sum '[Ca3 Mn3 In6 Br18]' _cell_volume [987.2529] _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 [ Ca Ca0 3 -0.0000 0.0000 0.0000 1 Mn Mn1 3 -0.0000 0.0000 0.5000 1 In In2 6 0.0000 0.0000 0.2797 1 Br Br3 18 0.0199 0.4337 0.2499 1 ]
ALEX_PBE
agm004746922
CsHg2TeS2
data_[Cs2Hg4Te2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.7925] _cell_length_b [4.7742] _cell_length_c [10.3948] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9636] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsHg2TeS2] _chemical_formula_sum '[Cs2 Hg4 Te2 S4]' _cell_volume [429.7620] _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 2 0.3007 0.2500 0.6171 1 Hg Hg1 2 0.0638 0.7500 0.1601 1 Hg Hg2 2 0.3922 0.2500 0.9842 1 Te Te3 2 0.1314 0.7500 0.8714 1 S S4 4 0.3233 0.0399 0.2981 1 ]
ALEX_PBE
agm003826790
CuNiCl2
data_[Cu2Ni2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7233] _cell_length_b [3.4028] _cell_length_c [5.2594] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2787] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CuNiCl2] _chemical_formula_sum '[Cu2 Ni2 Cl4]' _cell_volume [153.6126] _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 [ Cu Cu0 2 0.0000 0.0000 0.5000 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 Cl Cl2 4 0.1507 0.0000 0.2180 1 ]
ALEX_PBE
agm004393992
Re2SiSe
data_[Re6Si3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.0088] _cell_length_b [3.0088] _cell_length_c [23.5951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Re2SiSe] _chemical_formula_sum '[Re6 Si3 Se3]' _cell_volume [184.9805] _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 [ Si Si0 3 0.0000 0.0000 0.2537 1 Re Re1 3 0.0000 0.0000 0.7532 1 Re Re2 3 0.0000 0.0000 0.9948 1 Se Se3 3 0.0000 0.0000 0.4983 1 ]
OQMD
832713
LaNdHg
data_[La4Nd4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3223] _cell_length_b [7.3223] _cell_length_c [7.3223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaNdHg] _chemical_formula_sum '[La4 Nd4 Hg4]' _cell_volume [392.5911] _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 0.2500 0.2500 0.2500 1 Nd Nd1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004085480
YBeCl2
data_[Y1Be1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.4585] _cell_length_b [3.5703] _cell_length_c [8.2510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [YBeCl2] _chemical_formula_sum '[Y1 Be1 Cl2]' _cell_volume [101.8818] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5486 1 Be Be1 1 0.5000 0.5000 0.7520 1 Cl Cl2 1 0.0000 0.5000 0.8935 1 Cl Cl3 1 0.5000 0.0000 0.3060 1 ]
ALEX_PBE
agm006087492
CePm7Y4
data_[Ce2Pm14Y8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.8065] _cell_length_b [5.9142] _cell_length_c [9.4710] _cell_angle_alpha [90.0000] _cell_angle_beta [120.8200] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CePm7Y4] _chemical_formula_sum '[Ce2 Pm14 Y8]' _cell_volume [808.4391] _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 Pm Pm1 4 0.0577 0.0000 0.7191 1 Pm Pm2 4 0.1663 0.0000 0.3086 1 Pm Pm3 4 0.1986 0.5000 0.8867 1 Pm Pm4 2 0.0000 0.5000 0.0000 1 Y Y5 4 0.0901 0.5000 0.4501 1 Y Y6 4 0.2491 0.5000 0.2920 1 ]
ALEX_PBE
agm004833915
PrTl2InTe4
data_[Pr4Tl8In4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [9.1991] _cell_length_b [9.2832] _cell_length_c [13.2928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [PrTl2InTe4] _chemical_formula_sum '[Pr4 Tl8 In4 Te16]' _cell_volume [1135.1655] _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 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 In In3 4 0.2500 0.2500 0.2500 1 Te Te4 8 0.0000 0.0275 0.2439 1 Te Te5 8 0.2368 0.2500 0.0120 1 ]
OQMD
418413
Ba2ThSi
data_[Ba8Th4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3380] _cell_length_b [8.3380] _cell_length_c [8.3380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2ThSi] _chemical_formula_sum '[Ba8 Th4 Si4]' _cell_volume [579.6702] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Th Th1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003473505
Pm2SbSe5
data_[Pm8Sb4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.6560] _cell_length_b [14.3134] _cell_length_c [13.6822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pm2SbSe5] _chemical_formula_sum '[Pm8 Sb4 Se20]' _cell_volume [1107.6663] _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 [ Pm Pm0 8 0.0000 0.3402 0.5696 1 Sb Sb1 4 0.0000 0.3357 0.2500 1 Se Se2 8 0.0000 0.2014 0.0907 1 Se Se3 8 0.0000 0.4588 0.1036 1 Se Se4 4 0.0000 0.2190 0.7500 1 ]
ALEX_PBE
agm005214725
HfNiRhAu
data_[Hf1Ni1Rh1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7579] _cell_length_b [3.9411] _cell_length_c [4.1877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [HfNiRhAu] _chemical_formula_sum '[Hf1 Ni1 Rh1 Au1]' _cell_volume [62.0219] _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 [ Hf Hf0 1 0.5000 0.0000 0.0000 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.0000 0.5000 0.0000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005692012
Ni2I3Cl
data_[Ni8I12Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.1765] _cell_length_b [3.8618] _cell_length_c [13.1742] _cell_angle_alpha [90.0000] _cell_angle_beta [125.9971] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ni2I3Cl] _chemical_formula_sum '[Ni8 I12 Cl4]' _cell_volume [748.1689] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.2378 0.0000 0.1177 1 Ni Ni1 4 0.2388 0.5000 0.3622 1 I I2 4 0.1290 0.0000 0.1952 1 I I3 4 0.1427 0.5000 0.9417 1 I I4 4 0.1506 0.5000 0.4728 1 Cl Cl5 4 0.1826 0.0000 0.7357 1 ]
ALEX_PBE
agm001651281
YTlBiF2
data_[Y1Tl1Bi1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4743] _cell_length_b [4.4743] _cell_length_c [6.4931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YTlBiF2] _chemical_formula_sum '[Y1 Tl1 Bi1 F2]' _cell_volume [129.9893] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004093539
CoRe3
data_[Co3Re9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7318] _cell_length_b [2.7318] _cell_length_c [26.1728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CoRe3] _chemical_formula_sum '[Co3 Re9]' _cell_volume [169.1557] _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 [ Co Co0 3 0.0000 0.0000 0.0000 1 Re Re1 6 0.0000 0.0000 0.2533 1 Re Re2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003371807
Sm12Al2In5
data_[Sm24Al4In10] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.7368] _cell_length_b [8.6180] _cell_length_c [8.5691] _cell_angle_alpha [90.0000] _cell_angle_beta [97.4662] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm12Al2In5] _chemical_formula_sum '[Sm24 Al4 In10]' _cell_volume [1152.2875] _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 8 0.1384 0.2735 0.4092 1 Sm Sm1 8 0.1630 0.1946 0.8484 1 Sm Sm2 4 0.0399 0.5000 0.7001 1 Sm Sm3 4 0.0509 0.0000 0.1599 1 Al Al4 4 0.0000 0.3155 0.0000 1 In In5 4 0.1485 0.5000 0.0940 1 In In6 4 0.2440 0.5000 0.7029 1 In In7 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001967116
CaNdI2
data_[Ca3Nd3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1167] _cell_length_b [4.1167] _cell_length_c [31.6097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaNdI2] _chemical_formula_sum '[Ca3 Nd3 I6]' _cell_volume [463.9348] _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 [ Ca Ca0 3 -0.0000 -0.0000 0.5000 1 Nd Nd1 3 0.0000 0.0000 0.0000 1 I I2 6 0.0000 0.0000 0.1033 1 ]
ALEX_PBE
agm005087298
ZnGaCoF6
data_[Zn2Ga2Co2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.2993] _cell_length_b [5.2993] _cell_length_c [9.2477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [ZnGaCoF6] _chemical_formula_sum '[Zn2 Ga2 Co2 F12]' _cell_volume [224.9110] _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 [ Zn Zn0 2 0.3333 0.6667 0.2500 1 Ga Ga1 2 0.3333 0.6667 0.7500 1 Co Co2 2 0.0000 0.0000 0.0000 1 F F3 12 0.0197 0.3643 0.6352 1 ]
ALEX_PBE
agm004324009
MgMo2Rh
data_[Mg2Mo4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1751] _cell_length_b [9.1192] _cell_length_c [2.7418] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0047] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MgMo2Rh] _chemical_formula_sum '[Mg2 Mo4 Rh2]' _cell_volume [124.9808] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.5000 1 Mo Mo1 4 0.2500 0.2500 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005167855
Cs2SiH5Se
data_[Cs4Si2H10Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [6.1568] _cell_length_b [6.1568] _cell_length_c [8.9601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Cs2SiH5Se] _chemical_formula_sum '[Cs4 Si2 H10 Se2]' _cell_volume [339.6418] _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 0.5000 0.2071 1 Si Si1 2 0.0000 0.0000 0.9478 1 H H2 8 0.1798 0.1798 0.9791 1 H H3 2 0.0000 0.0000 0.7789 1 Se Se4 2 0.0000 0.0000 0.4426 1 ]
ALEX_PBE
agm002079723
MgSnHSe
data_[Mg1Sn1H1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.4699] _cell_length_b [3.7493] _cell_length_c [5.9438] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1121] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MgSnHSe] _chemical_formula_sum '[Mg1 Sn1 H1 Se1]' _cell_volume [94.6770] _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 [ Mg Mg0 1 0.0121 0.5000 0.2881 1 Sn Sn1 1 0.4480 0.0000 0.1313 1 H H2 1 0.7967 0.0000 0.7141 1 Se Se3 1 0.0987 0.0000 0.6525 1 ]
ALEX_PBE
agm005534403
Er4Hg3
data_[Er12Hg9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1424] _cell_length_b [5.1424] _cell_length_c [25.1668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er4Hg3] _chemical_formula_sum '[Er12 Hg9]' _cell_volume [576.3572] _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 [ Er Er0 6 0.0000 0.0000 0.1271 1 Er Er1 6 0.0000 0.0000 0.3789 1 Hg Hg2 6 0.0000 0.0000 0.2476 1 Hg Hg3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003629928
AcPmPt2
data_[Ac2Pm2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6217] _cell_length_b [4.0193] _cell_length_c [11.1743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [AcPmPt2] _chemical_formula_sum '[Ac2 Pm2 Pt4]' _cell_volume [207.5749] _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 [ Ac Ac0 2 0.0000 0.0000 0.2801 1 Pm Pm1 2 0.5000 0.0000 0.5515 1 Pt Pt2 2 0.0000 0.0000 0.0077 1 Pt Pt3 2 0.5000 0.0000 0.8290 1 ]
ALEX_PBE
agm005142910
Dy5In2Ir2Pd
data_[Dy10In4Ir4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [11.6384] _cell_length_b [11.6384] _cell_length_c [3.6210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Dy5In2Ir2Pd] _chemical_formula_sum '[Dy10 In4 Ir4 Pd2]' _cell_volume [490.4704] _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 [ Dy Dy0 8 0.0720 0.8017 0.5000 1 Dy Dy1 2 0.0000 0.5000 0.5000 1 In In2 4 0.1752 0.3248 0.0000 1 Ir Ir3 4 0.1355 0.6355 0.0000 1 Pd Pd4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004934173
Sr2NbRuO6
data_[Sr2Nb1Ru1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0573] _cell_length_b [4.0573] _cell_length_c [8.0160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2NbRuO6] _chemical_formula_sum '[Sr2 Nb1 Ru1 O6]' _cell_volume [131.9533] _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 2 0.0000 0.0000 0.2255 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.0000 1 O O3 2 0.0000 0.5000 0.0000 1 O O4 2 0.0000 0.5000 0.5000 1 O O5 2 0.5000 0.5000 0.2534 1 ]
ALEX_PBE
agm001055493
CeNbFe
data_[Ce4Nb4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7392] _cell_length_b [3.0817] _cell_length_c [5.9293] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5866] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeNbFe] _chemical_formula_sum '[Ce4 Nb4 Fe4]' _cell_volume [226.2616] _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 [ Ce Ce0 4 0.2010 0.0000 0.7294 1 Nb Nb1 4 0.0382 0.5000 0.2927 1 Fe Fe2 4 0.1022 0.0000 0.9996 1 ]
ALEX_PBE
agm003353348
Nd7Sm2Er3
data_[Nd7Sm2Er3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.9011] _cell_length_b [3.6421] _cell_length_c [19.1006] _cell_angle_alpha [90.0000] _cell_angle_beta [93.8400] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd7Sm2Er3] _chemical_formula_sum '[Nd7 Sm2 Er3]' _cell_volume [409.5896] _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 2 0.1749 0.5000 0.1815 1 Nd Nd1 2 0.2584 0.5000 0.5353 1 Nd Nd2 2 0.3281 0.0000 0.8558 1 Nd Nd3 1 0.0000 0.0000 0.0000 1 Sm Sm4 2 0.2965 0.5000 0.7021 1 Er Er5 2 0.2162 0.0000 0.3684 1 Er Er6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001316649
AcYZnCu
data_[Ac4Y4Zn4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4239] _cell_length_b [7.4239] _cell_length_c [7.4239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcYZnCu] _chemical_formula_sum '[Ac4 Y4 Zn4 Cu4]' _cell_volume [409.1606] _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 [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
OQMD
347177
LuP3
data_[Lu1P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0807] _cell_length_b [4.0807] _cell_length_c [4.0807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LuP3] _chemical_formula_sum '[Lu1 P3]' _cell_volume [67.9508] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 1 0.0000 0.0000 0.0000 1 P P1 3 0.0000 0.5000 0.5000 1 ]