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8.78k
ALEX_PBE
agm003721353
NdYO3
data_[Nd6Y6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [5.7623] _cell_length_b [5.7623] _cell_length_c [16.7453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [NdYO3] _chemical_formula_sum '[Nd6 Y6 O18]' _cell_volume [481.5193] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.1425 1 Y Y1 6 0.0000 0.0000 0.6491 1 O O2 18 0.0159 0.2995 0.2512 1 ]
ALEX_PBE
agm005732448
HgPF6
data_[Hg4P4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.7444] _cell_length_b [5.2024] _cell_length_c [9.7824] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0969] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [HgPF6] _chemical_formula_sum '[Hg4 P4 F24]' _cell_volume [480.9741] _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 [ Hg Hg0 4 0.0000 0.3195 0.7500 1 P P1 4 0.2500 0.2500 0.5000 1 F F2 8 0.1044 0.1379 0.3951 1 F F3 8 0.1627 0.4959 0.0307 1 F F4 8 0.2117 0.1015 0.6345 1 ]
ALEX_SCAN
agm002781426
YRhS2
data_[Y3Rh3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5836] _cell_length_b [3.5836] _cell_length_c [22.8410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YRhS2] _chemical_formula_sum '[Y3 Rh3 S6]' _cell_volume [254.0322] _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 [ Y Y0 3 0.0000 0.0000 0.0000 1 Rh Rh1 3 -0.0000 -0.0000 0.5000 1 S S2 6 0.0000 0.0000 0.1164 1 ]
ALEX_PBE
agm004669910
Mn2Tl3AgCl8
data_[Mn2Tl3Ag1Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.3460] _cell_length_b [7.3460] _cell_length_c [9.0914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mn2Tl3AgCl8] _chemical_formula_sum '[Mn2 Tl3 Ag1 Cl8]' _cell_volume [424.8737] _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 [ Mn Mn0 2 0.3333 0.6667 0.1986 1 Tl Tl1 2 0.3333 0.6667 0.6199 1 Tl Tl2 1 0.0000 0.0000 0.0000 1 Ag Ag3 1 0.0000 0.0000 0.5000 1 Cl Cl4 6 0.1644 0.3289 0.3046 1 Cl Cl5 2 0.3333 0.6667 0.9460 1 ]
ALEX_PBE
agm003881217
SrOsBr2
data_[Sr2Os2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1449] _cell_length_b [4.1449] _cell_length_c [11.9499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrOsBr2] _chemical_formula_sum '[Sr2 Os2 Br4]' _cell_volume [205.3020] _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 0.5000 0.7500 1 Os Os1 2 0.0000 0.0000 0.0000 1 Br Br2 2 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003309685
Dy2Sc3Ru2
data_[Dy4Sc6Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1692] _cell_length_b [3.8453] _cell_length_c [8.0929] _cell_angle_alpha [90.0000] _cell_angle_beta [114.5472] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy2Sc3Ru2] _chemical_formula_sum '[Dy4 Sc6 Ru4]' _cell_volume [316.1681] _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 4 0.1556 0.0000 0.7989 1 Sc Sc1 4 0.1265 0.5000 0.4281 1 Sc Sc2 2 0.0000 0.5000 0.0000 1 Ru Ru3 4 0.1648 0.0000 0.2197 1 ]
ALEX_PBE
agm004961622
TbTl2GaCl6
data_[Tb3Tl6Ga3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.7267] _cell_length_b [7.7267] _cell_length_c [19.3404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [TbTl2GaCl6] _chemical_formula_sum '[Tb3 Tl6 Ga3 Cl18]' _cell_volume [999.9630] _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 0.6796 1 Tl Tl1 3 0.0000 0.0000 0.4633 1 Tl Tl2 3 0.0000 0.0000 0.9705 1 Ga Ga3 3 0.0000 0.0000 0.1871 1 Cl Cl4 9 0.0140 0.4179 0.4192 1 Cl Cl5 9 0.0896 0.7187 0.2602 1 ]
ALEX_PBE
agm005927520
Dy3Er12Zr
data_[Dy3Er12Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9400] _cell_length_b [4.9400] _cell_length_c [19.7129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy3Er12Zr] _chemical_formula_sum '[Dy3 Er12 Zr1]' _cell_volume [481.0642] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.2481 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 Er Er2 4 0.0000 0.5000 0.1179 1 Er Er3 4 0.0000 0.5000 0.3732 1 Er Er4 2 0.5000 0.5000 0.2471 1 Er Er5 1 0.5000 0.5000 0.0000 1 Er Er6 1 0.5000 0.5000 0.5000 1 Zr Zr7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003023246
Ti2MnAs2
data_[Ti4Mn2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.2551] _cell_length_b [6.2551] _cell_length_c [3.8183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti2MnAs2] _chemical_formula_sum '[Ti4 Mn2 As4]' _cell_volume [149.3967] _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 [ Ti Ti0 4 0.1588 0.6588 0.5000 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 As As2 4 0.1502 0.3498 0.0000 1 ]
ALEX_SCAN
agm003198331
SiNi5
data_[Si2Ni10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9755] _cell_length_b [2.5387] _cell_length_c [12.3581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SiNi5] _chemical_formula_sum '[Si2 Ni10]' _cell_volume [124.7264] _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 [ Si Si0 2 0.5000 0.0000 0.8854 1 Ni Ni1 2 0.0000 0.0000 0.0050 1 Ni Ni2 2 0.0000 0.0000 0.3373 1 Ni Ni3 2 0.0000 0.0000 0.6694 1 Ni Ni4 2 0.5000 0.0000 0.2222 1 Ni Ni5 2 0.5000 0.0000 0.5473 1 ]
ALEX_PBE
agm004839048
LaCe2NdAs4
data_[La1Ce2Nd1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3959] _cell_length_b [4.2691] _cell_length_c [7.3991] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4394] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaCe2NdAs4] _chemical_formula_sum '[La1 Ce2 Nd1 As4]' _cell_volume [220.3012] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.0000 0.5000 1 Ce Ce1 1 0.0000 0.0000 0.0000 1 Ce Ce2 1 0.5000 0.5000 0.0000 1 Nd Nd3 1 0.0000 0.5000 0.5000 1 As As4 2 0.2448 0.5000 0.2407 1 As As5 2 0.2504 0.0000 0.7575 1 ]
ALEX_PBE
agm001656414
KCuHg2As
data_[K1Cu1Hg2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2929] _cell_length_b [5.2929] _cell_length_c [4.8295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCuHg2As] _chemical_formula_sum '[K1 Cu1 Hg2 As1]' _cell_volume [135.2955] _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 0.5000 1 Cu Cu1 1 0.5000 0.5000 0.0000 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 As As3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002832672
Zr2GaW
data_[Zr8Ga4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6143] _cell_length_b [7.6143] _cell_length_c [5.5943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zr2GaW] _chemical_formula_sum '[Zr8 Ga4 W4]' _cell_volume [324.3448] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2444 0.2500 0.1250 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004879026
BaTm(AsO4)2
data_[Ba1Tm1As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6731] _cell_length_b [5.6731] _cell_length_c [7.6985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaTm(AsO4)2] _chemical_formula_sum '[Ba1 Tm1 As2 O8]' _cell_volume [214.5735] _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 Tm Tm1 1 0.0000 0.0000 0.5000 1 As As2 2 0.3333 0.6667 0.7572 1 O O3 6 0.1678 0.3355 0.6892 1 O O4 2 0.3333 0.6667 0.9811 1 ]
ALEX_PBE
agm003305576
Nd2Pu2Ir3
data_[Nd4Pu4Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8660] _cell_length_b [4.4045] _cell_length_c [7.7166] _cell_angle_alpha [90.0000] _cell_angle_beta [99.3199] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Pu2Ir3] _chemical_formula_sum '[Nd4 Pu4 Ir6]' _cell_volume [364.4374] _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 4 0.1313 0.0000 0.3574 1 Pu Pu1 4 0.1397 0.5000 0.9275 1 Ir Ir2 4 0.1906 0.0000 0.7387 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001521794
Ba2TiSbRu
data_[Ba2Ti1Sb1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7970] _cell_length_b [5.7970] _cell_length_c [5.0674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2TiSbRu] _chemical_formula_sum '[Ba2 Ti1 Sb1 Ru1]' _cell_volume [170.2890] _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 0.5000 0.0000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Ru Ru3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005203845
HoPHRh
data_[Ho2P2H2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9112] _cell_length_b [3.9112] _cell_length_c [7.1815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [HoPHRh] _chemical_formula_sum '[Ho2 P2 H2 Rh2]' _cell_volume [109.8623] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.5000 0.6573 1 P P1 2 0.0000 0.5000 0.1979 1 H H2 2 0.0000 0.0000 0.5000 1 Rh Rh3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002839353
InTc2H
data_[In4Tc8H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.9390] _cell_length_b [4.9390] _cell_length_c [9.8483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [InTc2H] _chemical_formula_sum '[In4 Tc8 H4]' _cell_volume [240.2369] _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 [ In In0 4 0.0000 0.0000 0.0000 1 Tc Tc1 8 0.0000 0.2500 0.6250 1 H H2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005701922
Ho3(AlAu)4
data_[Ho6Al8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2572] _cell_length_b [7.1696] _cell_length_c [14.5430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ho3(AlAu)4] _chemical_formula_sum '[Ho6 Al8 Au8]' _cell_volume [443.8877] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.3799 1 Ho Ho1 2 0.0000 0.5000 0.5000 1 Al Al2 8 0.0000 0.1935 0.1735 1 Au Au3 4 0.0000 0.2958 0.0000 1 Au Au4 4 0.0000 0.5000 0.2804 1 ]
ALEX_PBE
agm005836180
La5PmY2
data_[La10Pm2Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6314] _cell_length_b [11.4397] _cell_length_c [13.6435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La5PmY2] _chemical_formula_sum '[La10 Pm2 Y4]' _cell_volume [566.7758] _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 8 0.0000 0.2334 0.3710 1 La La1 2 0.0000 0.5000 0.0000 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 Y Y3 4 0.0000 0.5000 0.2572 1 ]
ALEX_PBE
agm004983441
TbPr2Dy6Tm
data_[Tb4Pr8Dy24Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0331] _cell_length_b [15.0481] _cell_length_c [9.7241] _cell_angle_alpha [90.0000] _cell_angle_beta [99.0896] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TbPr2Dy6Tm] _chemical_formula_sum '[Tb4 Pr8 Dy24 Tm4]' _cell_volume [1305.2131] _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 0.0172 0.7500 1 Pr Pr1 8 0.2454 0.0513 0.0423 1 Dy Dy2 8 0.0663 0.1906 0.4429 1 Dy Dy3 8 0.1010 0.3946 0.6191 1 Dy Dy4 8 0.2024 0.2224 0.8118 1 Tm Tm5 4 0.0000 0.4068 0.2500 1 ]
OQMD
1672946
Tb3Mg2ZnPt2Au
data_[Tb6Mg4Zn2Pt4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9774] _cell_length_b [12.9770] _cell_length_c [7.4478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tb3Mg2ZnPt2Au] _chemical_formula_sum '[Tb6 Mg4 Zn2 Pt4 Au2]' _cell_volume [384.4142] _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 0.0000 0.2007 0.7876 1 Tb Tb1 2 0.0000 0.0000 0.4304 1 Mg Mg2 4 0.5000 0.1247 0.1271 1 Zn Zn3 2 0.5000 0.0000 0.7451 1 Pt Pt4 4 0.5000 0.1683 0.4974 1 Au Au5 2 0.0000 0.0000 0.0002 1 ]
ALEX_PBE
agm003612748
Sr2BiH
data_[Sr8Bi4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.7529] _cell_length_b [6.4300] _cell_length_c [15.3349] _cell_angle_alpha [90.0000] _cell_angle_beta [114.5981] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [Sr2BiH] _chemical_formula_sum '[Sr8 Bi4 H4]' _cell_volume [605.4325] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1630 0.2511 0.0947 1 Sr Sr1 4 0.3803 0.1886 0.8825 1 Bi Bi2 4 0.1420 0.2498 0.6407 1 H H3 4 0.4901 0.1796 0.0651 1 ]
ALEX_PBE
agm004252596
LaTl2In
data_[La4Tl8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7784] _cell_length_b [7.7784] _cell_length_c [7.7784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaTl2In] _chemical_formula_sum '[La4 Tl8 In4]' _cell_volume [470.6256] _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 0.7500 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.2500 0.2500 0.2500 1 In In3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005097860
PuSnHgCl6
data_[Pu1Sn1Hg1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.2504] _cell_length_b [7.2504] _cell_length_c [8.5177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [PuSnHgCl6] _chemical_formula_sum '[Pu1 Sn1 Hg1 Cl6]' _cell_volume [387.7667] _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 [ Pu Pu0 1 0.0000 0.0000 0.5000 1 Sn Sn1 1 0.6667 0.3333 0.5000 1 Hg Hg2 1 0.3333 0.6667 0.0000 1 Cl Cl3 6 0.3113 0.0254 0.6727 1 ]
ALEX_PBE
agm002866288
NaMg2Cl
data_[Na4Mg8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.6492] _cell_length_b [8.6492] _cell_length_c [5.8581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NaMg2Cl] _chemical_formula_sum '[Na4 Mg8 Cl4]' _cell_volume [438.2344] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Mg Mg1 8 0.1997 0.2500 0.1250 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005535474
Ce3Pt5
data_[Ce12Pt20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.3447] _cell_length_b [9.5784] _cell_length_c [5.7060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ce3Pt5] _chemical_formula_sum '[Ce12 Pt20]' _cell_volume [674.6992] _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 8 0.1487 0.5145 0.1108 1 Ce Ce1 4 0.0734 0.7500 0.5987 1 Pt Pt2 8 0.0926 0.0507 0.6142 1 Pt Pt3 4 0.0069 0.2500 0.9431 1 Pt Pt4 4 0.2184 0.2500 0.3518 1 Pt Pt5 4 0.2258 0.2500 0.8432 1 ]
OQMD
787138
InCuPdRu
data_[In4Cu4Pd4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2941] _cell_length_b [6.2941] _cell_length_c [6.2941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InCuPdRu] _chemical_formula_sum '[In4 Cu4 Pd4 Ru4]' _cell_volume [249.3487] _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 [ In In0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004753283
NdSc(GaNi)2
data_[Nd1Sc1Ga2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2854] _cell_length_b [4.2854] _cell_length_c [6.8478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [NdSc(GaNi)2] _chemical_formula_sum '[Nd1 Sc1 Ga2 Ni2]' _cell_volume [108.9098] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.3333 0.6667 0.2941 1 Ni Ni3 2 0.3333 0.6667 0.6973 1 ]
ALEX_PBE
agm003333843
Li3(YGe2)2
data_[Li12Y8Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.8137] _cell_length_b [15.2933] _cell_length_c [7.4900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Li3(YGe2)2] _chemical_formula_sum '[Li12 Y8 Ge16]' _cell_volume [665.9465] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2264 0.2500 1 Li Li1 4 0.0000 0.0000 0.5000 1 Y Y2 8 0.0000 0.1064 0.9033 1 Ge Ge3 8 0.0000 0.1730 0.5194 1 Ge Ge4 8 0.2500 0.0571 0.2500 1 ]
ALEX_PBE
agm004706534
Ac4Tm(WN4)3
data_[Ac8Tm2W6N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.3006] _cell_length_b [8.3006] _cell_length_c [8.3006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ac4Tm(WN4)3] _chemical_formula_sum '[Ac8 Tm2 W6 N24]' _cell_volume [571.9052] _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 8 0.2500 0.2500 0.2500 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 W W2 6 0.0000 0.0000 0.5000 1 N N3 12 0.0000 0.0000 0.2656 1 N N4 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm005217607
Pu2Se3
data_[Pu12Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [7.3188] _cell_length_b [7.3188] _cell_length_c [19.3228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Pu2Se3] _chemical_formula_sum '[Pu12 Se18]' _cell_volume [896.3479] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 12 0.0000 0.0000 0.1497 1 Se Se1 18 0.0000 0.2973 0.7500 1 ]
ALEX_PBE
agm004455505
ZrSe
data_[Zr16Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.7504] _cell_length_b [7.9353] _cell_length_c [10.7867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [ZrSe] _chemical_formula_sum '[Zr16 Se16]' _cell_volume [663.3994] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 16 0.0534 0.2500 0.7500 1 Se Se1 16 0.0000 0.2099 0.0000 1 ]
QE_TB
JQE-553779
LaRe
data_[La2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [3.9863] _cell_length_b [3.9854] _cell_length_c [5.4186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [LaRe] _chemical_formula_sum '[La2 Re2]' _cell_volume [86.0840] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.2500 0.0000 0.2867 1 Re Re1 2 0.2500 0.5000 0.8909 1 ]
OQMD
481259
HoTh2Ni
data_[Ho4Th8Ni4] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4407] _cell_length_b [7.4407] _cell_length_c [7.4407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoTh2Ni] _chemical_formula_sum '[Ho4 Th8 Ni4]' _cell_volume [411.9533] _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 [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Th Th1 8 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004812275
Na2CaBiO4
data_[Na2Ca1Bi1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.9272] _cell_length_b [3.4617] _cell_length_c [5.9569] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0208] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2CaBiO4] _chemical_formula_sum '[Na2 Ca1 Bi1 O4]' _cell_volume [115.5512] _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 0.0000 1 Na Na1 1 0.5000 0.5000 0.0000 1 Ca Ca2 1 0.0000 0.5000 0.5000 1 Bi Bi3 1 0.5000 0.0000 0.5000 1 O O4 2 0.2533 0.0000 0.7171 1 O O5 2 0.2688 0.5000 0.2758 1 ]
ALEX_PBE
agm003411523
Ca2NiGe3
data_[Ca2Ni1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1309] _cell_length_b [4.3662] _cell_length_c [7.2399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ca2NiGe3] _chemical_formula_sum '[Ca2 Ni1 Ge3]' _cell_volume [130.5820] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.5000 0.5078 1 Ca Ca1 1 0.5000 0.5000 0.9882 1 Ni Ni2 1 0.5000 0.0000 0.6754 1 Ge Ge3 1 0.0000 0.0000 0.1579 1 Ge Ge4 1 0.0000 0.0000 0.8125 1 Ge Ge5 1 0.5000 0.0000 0.3581 1 ]
ALEX_PBE
agm003029472
Sr(YZn)2
data_[Sr2Y4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.8502] _cell_length_b [8.8502] _cell_length_c [3.4151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr(YZn)2] _chemical_formula_sum '[Sr2 Y4 Zn4]' _cell_volume [267.4925] _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 Y Y1 4 0.1298 0.3702 0.0000 1 Zn Zn2 4 0.1668 0.6668 0.5000 1 ]
MP
mp-1227801
Ca2V2PbO8
data_[Ca6V6Pb3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.7296] _cell_length_b [5.7296] _cell_length_c [19.3817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ca2V2PbO8] _chemical_formula_sum '[Ca6 V6 Pb3 O24]' _cell_volume [551.0336] _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 0.1948 1 Ca Ca1 3 0.0000 0.0000 0.9998 1 V V2 3 0.0000 0.0000 0.4020 1 V V3 3 0.0000 0.0000 0.5962 1 Pb Pb4 3 0.0000 0.0000 0.8047 1 O O5 9 0.0016 0.5008 0.7655 1 O O6 9 0.1688 0.3376 0.5696 1 O O7 3 0.0000 0.0000 0.3134 1 O O8 3 0.0000 0.0000 0.6838 1 ]
ALEX_PBE
agm004205412
IrRh2Au
data_[Ir1Rh2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7726] _cell_length_b [2.7726] _cell_length_c [7.9173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [IrRh2Au] _chemical_formula_sum '[Ir1 Rh2 Au1]' _cell_volume [60.8651] _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 [ Ir Ir0 1 0.5000 0.5000 0.7684 1 Rh Rh1 1 0.0000 0.0000 0.9985 1 Rh Rh2 1 0.5000 0.5000 0.2339 1 Au Au3 1 0.0000 0.0000 0.4993 1 ]
ALEX_PBE
agm005160017
La2DyAgTe5
data_[La8Dy4Ag4Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.4519] _cell_length_b [19.0887] _cell_length_c [13.3534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [La2DyAgTe5] _chemical_formula_sum '[La8 Dy4 Ag4 Te20]' _cell_volume [1134.7749] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1116 0.6870 1 La La1 4 0.0000 0.1240 0.3077 1 Dy Dy2 4 0.0000 0.1925 0.0098 1 Ag Ag3 4 0.0000 0.4315 0.4578 1 Te Te4 4 0.0000 0.0428 0.0731 1 Te Te5 4 0.0000 0.2879 0.6681 1 Te Te6 4 0.0000 0.3048 0.3439 1 Te Te7 4 0.0000 0.3562 0.0005 1 Te Te8 4 0.0000 0.4988 0.7760 1 ]
OQMD
1570259
Y2HfN3
data_[Y2Hf1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.3462] _cell_length_b [3.3462] _cell_length_c [8.2996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Y2HfN3] _chemical_formula_sum '[Y2 Hf1 N3]' _cell_volume [80.4812] _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 2 0.3333 0.6667 0.8310 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 N N2 2 0.3333 0.6667 0.3532 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005169982
CaPrSi2Pd5
data_[Ca1Pr1Si2Pd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2466] _cell_length_b [4.2466] _cell_length_c [9.0517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaPrSi2Pd5] _chemical_formula_sum '[Ca1 Pr1 Si2 Pd5]' _cell_volume [163.2393] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Pr Pr1 1 0.0000 0.0000 0.5000 1 Si Si2 2 0.5000 0.5000 0.1325 1 Pd Pd3 4 0.0000 0.5000 0.2625 1 Pd Pd4 1 0.5000 0.5000 0.5000 1 ]
OQMD
493317
TiSn2Ge
data_[Ti4Sn8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0878] _cell_length_b [7.0878] _cell_length_c [7.0878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiSn2Ge] _chemical_formula_sum '[Ti4 Sn8 Ge4]' _cell_volume [356.0764] _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 0.0000 0.0000 0.0000 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001274340
SmAlTc
data_[Sm1Al1Tc1] 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 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3872] _cell_length_b [4.3872] _cell_length_c [3.8284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SmAlTc] _chemical_formula_sum '[Sm1 Al1 Tc1]' _cell_volume [63.8146] _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 0.0000 0.0000 0.0000 1 Al Al1 1 0.3333 0.6667 0.5000 1 Tc Tc2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm004009936
InSiW2
data_[In3Si3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.0803] _cell_length_b [3.0803] _cell_length_c [26.1158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [InSiW2] _chemical_formula_sum '[In3 Si3 W6]' _cell_volume [214.6006] _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 [ In In0 3 0.0000 0.0000 0.5005 1 Si Si1 3 0.0000 0.0000 0.7403 1 W W2 3 0.0000 0.0000 0.2597 1 W W3 3 0.0000 0.0000 0.9995 1 ]
ALEX_PBE
agm003595899
Ba(MgTl)4
data_[Ba2Mg8Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [7.1729] _cell_length_b [7.1729] _cell_length_c [10.0927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Ba(MgTl)4] _chemical_formula_sum '[Ba2 Mg8 Tl8]' _cell_volume [519.2799] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Mg Mg1 8 0.0000 0.2728 0.4049 1 Tl Tl2 8 0.0000 0.2819 0.6968 1 ]
ALEX_PBE
agm002856620
HfMo2Ir
data_[Hf4Mo8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.5438] _cell_length_b [7.5438] _cell_length_c [5.1772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfMo2Ir] _chemical_formula_sum '[Hf4 Mo8 Ir4]' _cell_volume [294.6231] _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 [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Mo Mo1 8 0.2161 0.2500 0.1250 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002273792
Tm2Fe3Ni
data_[Tm4Fe6Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9029] _cell_length_b [4.9029] _cell_length_c [8.3730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Tm2Fe3Ni] _chemical_formula_sum '[Tm4 Fe6 Ni2]' _cell_volume [174.3100] _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 0.3333 0.6667 0.0643 1 Fe Fe1 6 0.1678 0.3356 0.7500 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004168104
Y2MnIr
data_[Y6Mn3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8661] _cell_length_b [3.8661] _cell_length_c [23.7019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y2MnIr] _chemical_formula_sum '[Y6 Mn3 Ir3]' _cell_volume [306.8103] _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 [ Y Y0 6 0.0000 0.0000 0.2643 1 Mn Mn1 3 0.0000 0.0000 0.5000 1 Ir Ir2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm004828944
K2ScUS4
data_[K2Sc1U1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8096] _cell_length_b [3.9586] _cell_length_c [7.7245] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1556] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2ScUS4] _chemical_formula_sum '[K2 Sc1 U1 S4]' _cell_volume [198.9620] _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 0.5000 0.5000 1 K K1 1 0.5000 0.0000 0.5000 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 U U3 1 0.5000 0.5000 0.0000 1 S S4 2 0.2227 0.5000 0.1957 1 S S5 2 0.2560 0.0000 0.7984 1 ]
ALEX_PBE
agm004609915
LiTm2(ScS2)3
data_[Li2Tm4Sc6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4669] _cell_length_b [11.2151] _cell_length_c [6.5210] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4259] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiTm2(ScS2)3] _chemical_formula_sum '[Li2 Tm4 Sc6 S12]' _cell_volume [446.0198] _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 [ Li Li0 2 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0000 0.3343 0.0000 1 Sc Sc2 4 0.0000 0.1643 0.5000 1 Sc Sc3 2 0.0000 0.5000 0.5000 1 S S4 8 0.2489 0.1634 0.2569 1 S S5 4 0.2405 0.0000 0.7474 1 ]
OQMD
736465
ZrSc2Bi
data_[Zr4Sc8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1903] _cell_length_b [7.1903] _cell_length_c [7.1903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrSc2Bi] _chemical_formula_sum '[Zr4 Sc8 Bi4]' _cell_volume [371.7387] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Sc Sc2 4 0.2500 0.2500 0.2500 1 Bi Bi3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005036747
KSmTe3Pb
data_[K2Sm2Te6Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.7707] _cell_length_b [4.5350] _cell_length_c [10.9890] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1662] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KSmTe3Pb] _chemical_formula_sum '[K2 Sm2 Te6 Pb2]' _cell_volume [475.9901] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3280 0.2500 0.8017 1 Sm Sm1 2 0.1388 0.7500 0.1543 1 Te Te2 2 0.0835 0.7500 0.8629 1 Te Te3 2 0.1554 0.7500 0.4464 1 Te Te4 2 0.3751 0.2500 0.1722 1 Pb Pb5 2 0.3616 0.2500 0.4438 1 ]
ALEX_PBE
agm003644231
UGa4Ni5
data_[U1Ga4Ni5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9457] _cell_length_b [2.9457] _cell_length_c [15.2729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [UGa4Ni5] _chemical_formula_sum '[U1 Ga4 Ni5]' _cell_volume [132.5215] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 1 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.2167 1 Ga Ga2 2 0.0000 0.0000 0.4060 1 Ni Ni3 2 0.5000 0.5000 0.1237 1 Ni Ni4 2 0.5000 0.5000 0.3131 1 Ni Ni5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001477270
MnFe2AsAu
data_[Mn1Fe2As1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3851] _cell_length_b [4.3851] _cell_length_c [4.3436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnFe2AsAu] _chemical_formula_sum '[Mn1 Fe2 As1 Au1]' _cell_volume [83.5237] _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 [ Mn Mn0 1 0.0000 0.0000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 As As2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005801903
Tb14ThMg
data_[Tb14Th1Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.0770] _cell_length_b [7.0770] _cell_length_c [10.0461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb14ThMg] _chemical_formula_sum '[Tb14 Th1 Mg1]' _cell_volume [503.1434] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2469 0.2469 0.2480 1 Tb Tb1 2 0.0000 0.5000 0.0000 1 Tb Tb2 2 0.0000 0.5000 0.5000 1 Tb Tb3 1 0.0000 0.0000 0.5000 1 Tb Tb4 1 0.5000 0.5000 0.5000 1 Th Th5 1 0.0000 0.0000 0.0000 1 Mg Mg6 1 0.5000 0.5000 0.0000 1 ]
OQMD
1645074
La3EuAu4
data_[La3Eu1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Eu 1.2000 1.8500 1.1985 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.9298] _cell_length_b [4.8625] _cell_length_c [7.5364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2952] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [La3EuAu4] _chemical_formula_sum '[La3 Eu1 Au4]' _cell_volume [217.2955] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.1440 0.0000 0.3148 1 La La1 1 0.6428 0.5000 0.1853 1 La La2 1 0.8547 0.5000 0.6868 1 Eu Eu3 1 0.3541 0.0000 0.8137 1 Au Au4 1 0.1518 0.5000 0.0407 1 Au Au5 1 0.3471 0.5000 0.5402 1 Au Au6 1 0.6540 0.0000 0.4614 1 Au Au7 1 0.8515 0.0000 0.9572 1 ]
ALEX_PBE
agm004463093
LaMo
data_[La8Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [11.2239] _cell_length_b [11.2239] _cell_length_c [3.2560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [LaMo] _chemical_formula_sum '[La8 Mo8]' _cell_volume [410.1738] _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 [ La La0 8 0.1232 0.1889 0.0000 1 Mo Mo1 8 0.0562 0.6212 0.0000 1 ]
ALEX_PBE
agm005879307
Ac5CoNi2
data_[Ac20Co4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.8070] _cell_length_b [13.3350] _cell_length_c [14.4113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ac5CoNi2] _chemical_formula_sum '[Ac20 Co4 Ni8]' _cell_volume [1115.9562] _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 8 0.0000 0.1626 0.0721 1 Ac Ac1 8 0.0000 0.4441 0.1201 1 Ac Ac2 4 0.0000 0.2389 0.7500 1 Co Co3 4 0.0000 0.2894 0.2500 1 Ni Ni4 8 0.0000 0.3461 0.5593 1 ]
ALEX_PBE
agm004905404
NdHo2ReO8
data_[Nd2Ho4Re2O16] 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 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.1415] _cell_length_b [7.1794] _cell_length_c [6.8517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NdHo2ReO8] _chemical_formula_sum '[Nd2 Ho4 Re2 O16]' _cell_volume [351.2970] _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 2 0.0000 0.5000 0.5000 1 Ho Ho1 4 0.0000 0.0000 0.2514 1 Re Re2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1845 0.5000 0.2015 1 O O4 4 0.0000 0.1841 0.5000 1 O O5 4 0.0000 0.2345 0.0000 1 ]
ALEX_PBE
agm005026943
LiPmReN3
data_[Li4Pm4Re4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3812] _cell_length_b [11.5954] _cell_length_c [8.0511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiPmReN3] _chemical_formula_sum '[Li4 Pm4 Re4 N12]' _cell_volume [315.6509] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.2956 0.7500 1 Re Re2 4 0.0000 0.4446 0.2500 1 N N3 8 0.0000 0.3565 0.0645 1 N N4 4 0.0000 0.0451 0.2500 1 ]
ALEX_PBE
agm001375232
ThHgPdAu
data_[Th4Hg4Pd4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0686] _cell_length_b [7.0686] _cell_length_c [7.0686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThHgPdAu] _chemical_formula_sum '[Th4 Hg4 Pd4 Au4]' _cell_volume [353.1817] _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 [ Th Th0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005906047
In3SeS3
data_[In24Se8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [11.0086] _cell_length_b [11.0086] _cell_length_c [11.0086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [In3SeS3] _chemical_formula_sum '[In24 Se8 S24]' _cell_volume [1334.1399] _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 24 0.1248 0.1248 0.3693 1 Se Se1 8 0.1228 0.8772 0.8772 1 S S2 24 0.1145 0.3744 0.3744 1 ]
ALEX_PBE
agm004905173
HoIn2ReO8
data_[Ho2In4Re2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.9346] _cell_length_b [7.0952] _cell_length_c [6.5698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [HoIn2ReO8] _chemical_formula_sum '[Ho2 In4 Re2 O16]' _cell_volume [323.2502] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.5000 0.2494 1 Re Re2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0000 0.1824 0.2918 1 O O4 4 0.1922 0.5000 0.0000 1 O O5 4 0.2177 0.5000 0.5000 1 ]
ALEX_PBE
agm001613207
Nb2CoCuH
data_[Nb2Co1Cu1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0589] _cell_length_b [4.0589] _cell_length_c [3.7155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2CoCuH] _chemical_formula_sum '[Nb2 Co1 Cu1 H1]' _cell_volume [61.2126] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.5000 0.0000 1 Co Co1 1 0.0000 0.0000 0.5000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004270523
YZr2Sb
data_[Y3Zr6Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3957] _cell_length_b [3.3957] _cell_length_c [30.4932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YZr2Sb] _chemical_formula_sum '[Y3 Zr6 Sb3]' _cell_volume [304.5031] _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 [ Y Y0 3 0.0000 0.0000 0.5000 1 Zr Zr1 6 0.0000 0.0000 0.2561 1 Sb Sb2 3 -0.0000 -0.0000 0.0000 1 ]
OQMD
392029
BaBeV2
data_[Ba4Be4V8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8567] _cell_length_b [6.8567] _cell_length_c [6.8567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaBeV2] _chemical_formula_sum '[Ba4 Be4 V8]' _cell_volume [322.3618] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Be Be1 4 0.0000 0.0000 0.0000 1 V V2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm003900746
AlCu2Ru
data_[Al1Cu2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9898] _cell_length_b [2.9898] _cell_length_c [5.5477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlCu2Ru] _chemical_formula_sum '[Al1 Cu2 Ru1]' _cell_volume [49.5890] _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 0.7500 1 Cu Cu1 1 0.0000 0.0000 0.0097 1 Cu Cu2 1 0.5000 0.5000 0.2367 1 Ru Ru3 1 0.0000 0.0000 0.5036 1 ]
ALEX_PBE
agm001568186
RbCdAg2Ru
data_[Rb1Cd1Ag2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3476] _cell_length_b [5.3476] _cell_length_c [5.2385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbCdAg2Ru] _chemical_formula_sum '[Rb1 Cd1 Ag2 Ru1]' _cell_volume [149.8058] _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 [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002649228
CdRe2Br
data_[Cd4Re8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4605] _cell_length_b [6.4605] _cell_length_c [6.4605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdRe2Br] _chemical_formula_sum '[Cd4 Re8 Br4]' _cell_volume [269.6527] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.5000 1 Re Re1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003047606
SrBePt3
data_[Sr4Be4Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9996] _cell_length_b [5.4381] _cell_length_c [11.4378] _cell_angle_alpha [90.0000] _cell_angle_beta [121.5366] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrBePt3] _chemical_formula_sum '[Sr4 Be4 Pt12]' _cell_volume [371.0743] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2925 0.7369 0.4426 1 Be Be1 4 0.1923 0.2324 0.5928 1 Pt Pt2 4 0.0844 0.6770 0.1213 1 Pt Pt3 4 0.2080 0.2365 0.2992 1 Pt Pt4 4 0.4815 0.5249 0.7455 1 ]
MP
mp-1174157
Li3Mn2O5
data_[Li18Mn12O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9997] _cell_length_b [2.9997] _cell_length_c [73.7626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3Mn2O5] _chemical_formula_sum '[Li18 Mn12 O30]' _cell_volume [574.7906] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.1963 1 Li Li1 6 0.0000 0.0000 0.3998 1 Li Li2 3 -0.0000 -0.0000 0.0000 1 Li Li3 3 -0.0000 -0.0000 0.5000 1 Mn Mn4 6 0.0000 0.0000 0.1002 1 Mn Mn5 6 0.0000 0.0000 0.3000 1 O O6 6 0.0000 0.0000 0.0488 1 O O7 6 0.0000 0.0000 0.1498 1 O O8 6 0.0000 0.0000 0.2484 1 O O9 6 0.0000 0.0000 0.3514 1 O O10 6 0.0000 0.0000 0.4472 1 ]
ALEX_PBE
agm005427128
Ta5Ni
data_[Ta5Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8002] _cell_length_b [2.8002] _cell_length_c [13.1869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta5Ni] _chemical_formula_sum '[Ta5 Ni1]' _cell_volume [103.3984] _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 2 0.0000 0.0000 0.1819 1 Ta Ta1 2 0.5000 0.5000 0.3601 1 Ta Ta2 1 0.5000 0.5000 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003663871
Tb6PrDy4
data_[Tb12Pr2Dy8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.6370] _cell_length_b [7.6370] _cell_length_c [13.1072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Tb6PrDy4] _chemical_formula_sum '[Tb12 Pr2 Dy8]' _cell_volume [764.4632] _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 8 0.2425 0.2425 0.6871 1 Tb Tb1 4 0.0000 0.5000 0.0000 1 Pr Pr2 2 0.0000 0.0000 0.5000 1 Dy Dy3 8 0.1648 0.1648 0.9229 1 ]
ALEX_SCAN
agm002215600
PuGeRu2
data_[Pu4Ge4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3213] _cell_length_b [6.3213] _cell_length_c [6.3213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PuGeRu2] _chemical_formula_sum '[Pu4 Ge4 Ru8]' _cell_volume [252.5914] _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 [ Pu Pu0 4 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004031838
MoIrPb2
data_[Mo2Ir2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0510] _cell_length_b [4.9838] _cell_length_c [11.3717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [MoIrPb2] _chemical_formula_sum '[Mo2 Ir2 Pb4]' _cell_volume [172.9106] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 2 0.0000 0.0000 0.2127 1 Ir Ir1 2 0.0000 0.5000 0.5303 1 Pb Pb2 2 0.0000 0.0000 0.7786 1 Pb Pb3 2 0.0000 0.5000 0.9785 1 ]
OQMD
319949
UN3
data_[U2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5639] _cell_length_b [4.5639] _cell_length_c [4.5904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [UN3] _chemical_formula_sum '[U2 N6]' _cell_volume [82.8053] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.3333 0.6667 0.7500 1 N N1 6 0.1946 0.3892 0.2500 1 ]
OQMD
809974
TaMnBPd
data_[Ta4Mn4B4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9116] _cell_length_b [5.9116] _cell_length_c [5.9116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaMnBPd] _chemical_formula_sum '[Ta4 Mn4 B4 Pd4]' _cell_volume [206.5898] _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 [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1077484
LiRePO
data_[Li2Re2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.2730] _cell_length_b [3.2730] _cell_length_c [8.6670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiRePO] _chemical_formula_sum '[Li2 Re2 P2 O2]' _cell_volume [92.8440] _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 [ Li Li0 2 0.0000 0.0000 0.5000 1 Re Re1 2 0.0000 0.5000 0.1577 1 P P2 2 0.0000 0.5000 0.7076 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004042282
Mg2ReAu
data_[Mg4Re2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.5312] _cell_length_b [4.3409] _cell_length_c [9.1484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Mg2ReAu] _chemical_formula_sum '[Mg4 Re2 Au2]' _cell_volume [140.2307] _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 0.0000 0.9826 1 Mg Mg1 2 0.0000 0.5000 0.2674 1 Re Re2 2 0.0000 0.0000 0.5014 1 Au Au3 2 0.0000 0.5000 0.7486 1 ]
ALEX_PBE
agm002039510
RbBePb
data_[Rb4Be4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4477] _cell_length_b [4.0456] _cell_length_c [7.0814] _cell_angle_alpha [90.0000] _cell_angle_beta [95.7574] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbBePb] _chemical_formula_sum '[Rb4 Be4 Pb4]' _cell_volume [383.3061] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1156 0.5000 0.8562 1 Be Be1 4 0.2271 0.5000 0.4573 1 Pb Pb2 4 0.1054 0.0000 0.3472 1 ]
ALEX_PBE
agm004447174
ZrCl
data_[Zr6Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.3117] _cell_length_b [12.2391] _cell_length_c [6.5328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [ZrCl] _chemical_formula_sum '[Zr6 Cl6]' _cell_volume [264.7889] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.1308 0.9993 1 Zr Zr1 2 0.0000 0.5000 0.3124 1 Cl Cl2 4 0.0000 0.2865 0.2834 1 Cl Cl3 2 0.0000 0.0000 0.3378 1 ]
ALEX_PBE
agm001792171
TcMoSe2Br
data_[Tc1Mo1Se2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7993] _cell_length_b [4.7993] _cell_length_c [4.9971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcMoSe2Br] _chemical_formula_sum '[Tc1 Mo1 Se2 Br1]' _cell_volume [115.0979] _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 [ Tc Tc0 1 0.5000 0.5000 0.0000 1 Mo Mo1 1 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003830025
KCaNi2
data_[K4Ca4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8689] _cell_length_b [6.8689] _cell_length_c [6.8689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KCaNi2] _chemical_formula_sum '[K4 Ca4 Ni8]' _cell_volume [324.0808] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Ca Ca1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002844254
KSrZn2
data_[K4Sr4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.8178] _cell_length_b [8.8178] _cell_length_c [7.5737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KSrZn2] _chemical_formula_sum '[K4 Sr4 Zn8]' _cell_volume [588.8796] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Sr Sr1 4 0.0000 0.0000 0.0000 1 Zn Zn2 8 0.2436 0.2500 0.1250 1 ]
ALEX_PBE
agm004228904
CaTa2Ag
data_[Ca2Ta4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0137] _cell_length_b [4.9172] _cell_length_c [11.2290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CaTa2Ag] _chemical_formula_sum '[Ca2 Ta4 Ag2]' _cell_volume [166.4028] _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 0.0000 1 Ta Ta1 4 0.0000 0.0000 0.2245 1 Ag Ag2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005893414
La2PdO4
data_[La8Pd4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [12.9921] _cell_length_b [5.7696] _cell_length_c [5.7683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [La2PdO4] _chemical_formula_sum '[La8 Pd4 O16]' _cell_volume [432.3856] _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 8 0.1542 0.0000 0.0000 1 Pd Pd1 4 0.0000 0.0000 0.5000 1 O O2 8 0.0000 0.1949 0.1949 1 O O3 8 0.2500 0.2423 0.7500 1 ]
OQMD
1563402
TmSi2NiRh
data_[Tm2Si4Ni2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9599] _cell_length_b [3.9599] _cell_length_c [9.8733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TmSi2NiRh] _chemical_formula_sum '[Tm2 Si4 Ni2 Rh2]' _cell_volume [154.8195] _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 2 0.0000 0.5000 0.7500 1 Si Si1 4 0.0000 0.5000 0.1306 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005716106
Li4Pm5Tl4
data_[Li8Pm10Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [12.1704] _cell_length_b [12.1704] _cell_length_c [4.6996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Li4Pm5Tl4] _chemical_formula_sum '[Li8 Pm10 Tl8]' _cell_volume [696.0963] _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 [ Li Li0 8 0.0687 0.3984 0.5000 1 Pm Pm1 8 0.1289 0.7934 0.5000 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 Tl Tl3 8 0.0561 0.2586 0.0000 1 ]
ALEX_SCAN
agm003168236
Al2CrAu
data_[Al2Cr1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9745] _cell_length_b [3.9745] _cell_length_c [3.6502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al2CrAu] _chemical_formula_sum '[Al2 Cr1 Au1]' _cell_volume [57.6603] _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 2 0.0000 0.5000 0.0000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003659531
Sm5CdBi4
data_[Sm10Cd2Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [10.1614] _cell_length_b [10.1614] _cell_length_c [6.4174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Sm5CdBi4] _chemical_formula_sum '[Sm10 Cd2 Bi8]' _cell_volume [662.6236] _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 0.1047 0.3072 0.0000 1 Sm Sm1 2 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 Bi Bi3 8 0.1007 0.2989 0.5000 1 ]
ALEX_PBE
agm003985043
BaSrCl2
data_[Ba4Sr4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5123] _cell_length_b [8.5123] _cell_length_c [8.5123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaSrCl2] _chemical_formula_sum '[Ba4 Sr4 Cl8]' _cell_volume [616.7889] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.2500 1 Sr Sr1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 Cl Cl3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003721171
PuAl3Pt
data_[Pu4Al12Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4057] _cell_length_b [3.4840] _cell_length_c [11.8291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PuAl3Pt] _chemical_formula_sum '[Pu4 Al12 Pt4]' _cell_volume [346.4201] _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 [ Pu Pu0 4 0.0918 0.7500 0.9945 1 Al Al1 4 0.0811 0.7500 0.5791 1 Al Al2 4 0.0970 0.2500 0.7784 1 Al Al3 4 0.1528 0.2500 0.2084 1 Pt Pt4 4 0.1306 0.7500 0.3679 1 ]
ALEX_PBE
agm005176377
La5TbPrCd2
data_[La20Tb4Pr4Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.9831] _cell_length_b [8.9831] _cell_length_c [15.1418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [La5TbPrCd2] _chemical_formula_sum '[La20 Tb4 Pr4 Cd8]' _cell_volume [1221.8795] _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 16 0.2052 0.2948 0.6296 1 La La1 4 0.0000 0.0000 0.0000 1 Tb Tb2 4 0.0000 0.5000 0.2500 1 Pr Pr3 4 0.0000 0.0000 0.2500 1 Cd Cd4 8 0.1053 0.3947 0.0000 1 ]
ALEX_PBE
agm005827635
CaDyAg6
data_[Ca3Dy3Ag18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8992] _cell_length_b [4.8992] _cell_length_c [24.2072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaDyAg6] _chemical_formula_sum '[Ca3 Dy3 Ag18]' _cell_volume [503.1844] _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 Dy Dy1 3 0.0000 0.0000 0.0000 1 Ag Ag2 6 0.0000 0.0000 0.1239 1 Ag Ag3 6 0.0000 0.0000 0.2515 1 Ag Ag4 6 0.0000 0.0000 0.3749 1 ]
OQMD
1551818
TbHoZnRu2
data_[Tb2Ho2Zn2Ru4] 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 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.3030] _cell_length_b [5.6029] _cell_length_c [8.3005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TbHoZnRu2] _chemical_formula_sum '[Tb2 Ho2 Zn2 Ru4]' _cell_volume [200.1178] _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 2 0.0000 0.0000 0.7947 1 Ho Ho1 2 0.0000 0.0000 0.2052 1 Zn Zn2 2 0.0000 0.5000 0.9998 1 Ru Ru3 4 0.0000 0.2751 0.5002 1 ]
ALEX_PBE
agm001157656
Nd2GdN
data_[Nd2Gd1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Gd 1.2000 1.8000 1.0750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2605] _cell_length_b [3.2605] _cell_length_c [9.2090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd2GdN] _chemical_formula_sum '[Nd2 Gd1 N1]' _cell_volume [97.9023] _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 0.0000 0.0000 0.1594 1 Gd Gd1 1 0.5000 0.5000 0.5000 1 N N2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003358368
Nb3(ZnCo4)2
data_[Nb9Zn6Co24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6730] _cell_length_b [4.6730] _cell_length_c [27.7653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nb3(ZnCo4)2] _chemical_formula_sum '[Nb9 Zn6 Co24]' _cell_volume [525.0866] _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 [ Nb Nb0 6 0.0000 0.0000 0.1867 1 Nb Nb1 3 0.0000 0.0000 0.0000 1 Zn Zn2 6 0.0000 0.0000 0.3602 1 Co Co3 18 0.0004 0.5002 0.7667 1 Co Co4 6 0.0000 0.0000 0.2753 1 ]
ALEX_PBE
agm003848620
LiCd2Te
data_[Li2Cd4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.5117] _cell_length_b [4.1502] _cell_length_c [6.3107] _cell_angle_alpha [90.0000] _cell_angle_beta [106.2058] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiCd2Te] _chemical_formula_sum '[Li2 Cd4 Te2]' _cell_volume [214.0694] _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 [ Li Li0 2 0.4031 0.0000 0.2902 1 Cd Cd1 2 0.0571 0.0000 0.0171 1 Cd Cd2 2 0.3059 0.0000 0.7777 1 Te Te3 2 0.2338 0.5000 0.4150 1 ]