c-bone/alldb_clean · Datasets at Hugging Face

Database stringclasses 6 values	Material ID stringlengths 4 12	Reduced Formula stringlengths 1 25	CIF stringlengths 759 8.78k
ALEX_PBE	agm001182850	PmSmDy4	data_[Pm4Sm4Dy16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.3486] _cell_length_b [9.3486] _cell_length_c [9.3486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmSmDy4] _chemical_formula_sum '[Pm4 Sm4 Dy16]' _cell_volume [817.0378] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.2500 0.2500 0.7500 1 Dy Dy2 16 0.1250 0.1250 0.3750 1 ]
ALEX_PBE	agm003940615	ScBe2Si	data_[Sc3Be6Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6379] _cell_length_b [3.6379] _cell_length_c [14.0870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ScBe2Si] _chemical_formula_sum '[Sc3 Be6 Si3]' _cell_volume [161.4524] _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 [ Sc Sc0 3 0.0000 0.0000 0.5069 1 Be Be1 3 0.0000 0.0000 0.3012 1 Be Be2 3 0.0000 0.0000 0.9819 1 Si Si3 3 0.0000 0.0000 0.7094 1 ]
OQMD	1026737	CaYbPO	data_[Ca2Yb2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Yb 1.1000 1.7500 1.0840 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6753] _cell_length_b [4.6753] _cell_length_c [7.9171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CaYbPO] _chemical_formula_sum '[Ca2 Yb2 P2 O2]' _cell_volume [173.0517] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5000 1 Yb Yb1 2 0.0000 0.5000 0.9519 1 P P2 2 0.0000 0.5000 0.3142 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003991133	Mg2TcW	data_[Mg2Tc1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7083] _cell_length_b [4.6786] _cell_length_c [5.3846] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3918] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Mg2TcW] _chemical_formula_sum '[Mg2 Tc1 W1]' _cell_volume [66.0875] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.2843 0.0000 0.2460 1 Tc Tc1 1 0.5000 0.5000 0.0000 1 W W2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm005813937	TbHoI4	data_[Tb2Ho2I8] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.0527] _cell_length_b [4.1200] _cell_length_c [7.1468] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8003] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbHoI4] _chemical_formula_sum '[Tb2 Ho2 I8]' _cell_volume [468.2983] _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 0.0000 1 Ho Ho1 2 0.0000 0.5000 0.5000 1 I I2 4 0.1228 0.0000 0.3728 1 I I3 4 0.1237 0.5000 0.8680 1 ]
ALEX_PBE	agm001555149	TaVPd2W	data_[Ta1V1Pd2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4378] _cell_length_b [4.4378] _cell_length_c [4.6908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaVPd2W] _chemical_formula_sum '[Ta1 V1 Pd2 W1]' _cell_volume [92.3811] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 W W3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN	agm001739554	ScNbTeN2	data_[Sc1Nb1Te1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0570] _cell_length_b [4.0570] _cell_length_c [5.5232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScNbTeN2] _chemical_formula_sum '[Sc1 Nb1 Te1 N2]' _cell_volume [90.9087] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Nb Nb1 1 0.5000 0.5000 0.0000 1 Te Te2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm003431931	Ca2CeBi3	data_[Ca4Ce2Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0636] _cell_length_b [6.5321] _cell_length_c [12.3133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca2CeBi3] _chemical_formula_sum '[Ca4 Ce2 Bi6]' _cell_volume [407.2743] _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 4 0.0000 0.0000 0.3341 1 Ce Ce1 2 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.5000 0.3403 1 Bi Bi3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005935029	Cd(SbSe2)2	data_[Cd2Sb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7762] _cell_length_b [4.0776] _cell_length_c [7.8261] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4963] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd(SbSe2)2] _chemical_formula_sum '[Cd2 Sb4 Se8]' _cell_volume [427.4866] _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 [ Cd Cd0 2 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.2430 0.5000 0.7401 1 Se Se2 4 0.1261 0.5000 0.4145 1 Se Se3 4 0.1321 0.0000 0.8390 1 ]
ALEX_PBE	agm004253357	LiSb2Se	data_[Li3Sb6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6777] _cell_length_b [3.6777] _cell_length_c [25.0237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiSb2Se] _chemical_formula_sum '[Li3 Sb6 Se3]' _cell_volume [293.1125] _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 [ Li Li0 3 -0.0000 -0.0000 0.0000 1 Sb Sb1 6 0.0000 0.0000 0.2469 1 Se Se2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002222893	UMnGe2	data_[U2Mn2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [3.9592] _cell_length_b [4.0423] _cell_length_c [9.0927] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1771] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [UMnGe2] _chemical_formula_sum '[U2 Mn2 Ge4]' _cell_volume [143.2293] _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 0.3397 0.7500 0.2691 1 Mn Mn1 2 0.1645 0.7500 0.8317 1 Ge Ge2 2 0.1367 0.7500 0.5717 1 Ge Ge3 2 0.2608 0.2500 0.9987 1 ]
ALEX_PBE	agm003849135	TcAuSe2	data_[Tc2Au2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0184] _cell_length_b [4.0724] _cell_length_c [12.7405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TcAuSe2] _chemical_formula_sum '[Tc2 Au2 Se4]' _cell_volume [156.6076] _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 [ Tc Tc0 2 0.0000 0.5000 0.4711 1 Au Au1 2 0.0000 0.0000 0.1817 1 Se Se2 2 0.0000 0.0000 0.8179 1 Se Se3 2 0.0000 0.5000 0.0293 1 ]
ALEX_SCAN	agm002358225	Ti2Ga	data_[Ti4Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9480] _cell_length_b [3.6143] _cell_length_c [8.7994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ti2Ga] _chemical_formula_sum '[Ti4 Ga2]' _cell_volume [93.7580] _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 0.0000 0.0000 0.1635 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004847608	Ac2PuZrN4	data_[Ac2Pu1Zr1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1281] _cell_length_b [3.5519] _cell_length_c [6.3965] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5948] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac2PuZrN4] _chemical_formula_sum '[Ac2 Pu1 Zr1 N4]' _cell_volume [131.9590] _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 [ Ac Ac0 1 0.0000 0.0000 0.0000 1 Ac Ac1 1 0.5000 0.5000 0.0000 1 Pu Pu2 1 0.0000 0.5000 0.5000 1 Zr Zr3 1 0.5000 0.0000 0.5000 1 N N4 2 0.2415 0.0000 0.6971 1 N N5 2 0.2728 0.5000 0.2965 1 ]
ALEX_SCAN	agm001585522	TlTc2SbBr	data_[Tl1Tc2Sb1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1589] _cell_length_b [5.1589] _cell_length_c [5.3154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlTc2SbBr] _chemical_formula_sum '[Tl1 Tc2 Sb1 Br1]' _cell_volume [141.4667] _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 [ Tl Tl0 1 0.5000 0.5000 0.0000 1 Tc Tc1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
OQMD	765265	YCoBRu	data_[Y4Co4B4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0281] _cell_length_b [6.0281] _cell_length_c [6.0281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YCoBRu] _chemical_formula_sum '[Y4 Co4 B4 Ru4]' _cell_volume [219.0469] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN	agm004286373	TlCoAs2	data_[Tl2Co2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9311] _cell_length_b [2.9641] _cell_length_c [17.4724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TlCoAs2] _chemical_formula_sum '[Tl2 Co2 As4]' _cell_volume [151.7983] _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 [ Tl Tl0 2 0.0000 0.0000 0.6865 1 Co Co1 2 0.0000 0.5000 0.4496 1 As As2 2 0.0000 0.0000 0.3453 1 As As3 2 0.0000 0.5000 0.0186 1 ]
ALEX_PBE	agm002886508	ZrSc2Re	data_[Zr4Sc8Re4] 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 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0811] _cell_length_b [4.0811] _cell_length_c [20.2099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrSc2Re] _chemical_formula_sum '[Zr4 Sc8 Re4]' _cell_volume [336.5997] _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 0.5000 1 Sc Sc1 8 0.2344 0.2500 0.1250 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003710912	HfAgPd3	data_[Hf4Ag4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5306] _cell_length_b [2.9827] _cell_length_c [9.3832] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6247] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfAgPd3] _chemical_formula_sum '[Hf4 Ag4 Pd12]' _cell_volume [409.4117] _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 0.1640 0.5000 0.3571 1 Ag Ag1 4 0.0945 0.0000 0.8379 1 Pd Pd2 4 0.0728 0.0000 0.1271 1 Pd Pd3 4 0.1609 0.0000 0.5954 1 Pd Pd4 4 0.2167 0.5000 0.0997 1 ]
ALEX_PBE	agm004432007	ReIr2Br	data_[Re2Ir4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8103] _cell_length_b [4.2950] _cell_length_c [11.4398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ReIr2Br] _chemical_formula_sum '[Re2 Ir4 Br2]' _cell_volume [138.0798] _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 [ Re Re0 2 0.0000 0.0000 0.4687 1 Ir Ir1 2 0.0000 0.0000 0.0476 1 Ir Ir2 2 0.0000 0.5000 0.7842 1 Br Br3 2 0.0000 0.5000 0.1995 1 ]
ALEX_PBE	agm003399424	Ho(TmAg)2	data_[Ho2Tm4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2951] _cell_length_b [4.9733] _cell_length_c [8.0678] _cell_angle_alpha [90.0000] _cell_angle_beta [95.7757] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ho(TmAg)2] _chemical_formula_sum '[Ho2 Tm4 Ag4]' _cell_volume [251.3008] _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 0.3122 0.7500 0.7534 1 Tm Tm1 2 0.0972 0.7500 0.3567 1 Tm Tm2 2 0.1611 0.2500 0.0532 1 Ag Ag3 2 0.3629 0.2500 0.5181 1 Ag Ag4 2 0.4287 0.7500 0.1156 1 ]
ALEX_PBE	agm006115594	BaIn5Hg6	data_[Ba1In5Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5606] _cell_length_b [7.0798] _cell_length_c [8.3162] _cell_angle_alpha [107.0457] _cell_angle_beta [109.0545] _cell_angle_gamma [92.5033] _symmetry_Int_Tables_number [2] _chemical_formula_structural [BaIn5Hg6] _chemical_formula_sum '[Ba1 In5 Hg6]' _cell_volume [344.8896] _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 In In1 2 0.1773 0.4623 0.8942 1 In In2 2 0.3525 0.7107 0.7028 1 In In3 1 0.5000 0.0000 0.5000 1 Hg Hg4 2 0.1001 0.2093 0.4790 1 Hg Hg5 2 0.2981 0.5404 0.3035 1 Hg Hg6 2 0.4664 0.1604 0.8749 1 ]
ALEX_PBE	agm005481293	Be2Pb	data_[Be4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9252] _cell_length_b [4.9252] _cell_length_c [4.8839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Be2Pb] _chemical_formula_sum '[Be4 Pb2]' _cell_volume [102.5993] _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 [ Be Be0 2 0.0000 0.0000 0.0000 1 Be Be1 2 0.3333 0.6667 0.2500 1 Pb Pb2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE	agm006061687	Li3HfPd6	data_[Li6Hf2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.8912] _cell_length_b [4.1944] _cell_length_c [9.1244] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4921] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Li3HfPd6] _chemical_formula_sum '[Li6 Hf2 Pd12]' _cell_volume [296.9568] _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 0.2518 0.2500 0.0234 1 Li Li1 2 0.3489 0.7500 0.8198 1 Li Li2 2 0.4525 0.2500 0.6028 1 Hf Hf3 2 0.0688 0.2500 0.3791 1 Pd Pd4 2 0.0625 0.7500 0.9097 1 Pd Pd5 2 0.1599 0.7500 0.2131 1 Pd Pd6 2 0.1624 0.2500 0.7063 1 Pd Pd7 2 0.2609 0.7500 0.5203 1 Pd Pd8 2 0.3849 0.2500 0.3109 1 Pd Pd9 2 0.4642 0.7500 0.1039 1 ]
OQMD	459656	NbTcIr2	data_[Nb4Tc4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3088] _cell_length_b [6.3088] _cell_length_c [6.3088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbTcIr2] _chemical_formula_sum '[Nb4 Tc4 Ir8]' _cell_volume [251.1020] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Ir Ir2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004868013	PmDy2HoTm4	data_[Pm4Dy8Ho4Tm16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.7423] _cell_length_b [11.6640] _cell_length_c [13.2155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [PmDy2HoTm4] _chemical_formula_sum '[Pm4 Dy8 Ho4 Tm16]' _cell_volume [1039.2991] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Dy Dy2 4 0.2500 0.2500 0.7500 1 Ho Ho3 4 0.2500 0.2500 0.2500 1 Tm Tm4 8 0.0000 0.0005 0.2511 1 Tm Tm5 8 0.2491 0.2500 0.4995 1 ]
ALEX_PBE	agm002503514	KNb3Sb	data_[K1Nb3Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7270] _cell_length_b [4.7270] _cell_length_c [4.7270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KNb3Sb] _chemical_formula_sum '[K1 Nb3 Sb1]' _cell_volume [105.6227] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Nb Nb1 3 0.0000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005120484	La2SmIr	data_[La6Sm3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0914] _cell_length_b [4.0914] _cell_length_c [28.1649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [La2SmIr] _chemical_formula_sum '[La6 Sm3 Ir3]' _cell_volume [408.3024] _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 [ La La0 3 0.0000 0.0000 0.0573 1 La La1 3 0.0000 0.0000 0.2758 1 Sm Sm2 3 0.0000 0.0000 0.5007 1 Ir Ir3 3 0.0000 0.0000 0.6662 1 ]
ALEX_PBE	agm001967535	Hf2MgCr	data_[Hf6Mg3Cr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1718] _cell_length_b [3.1718] _cell_length_c [27.6144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2MgCr] _chemical_formula_sum '[Hf6 Mg3 Cr3]' _cell_volume [240.5894] _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 [ Hf Hf0 6 0.0000 0.0000 0.2636 1 Mg Mg1 3 -0.0000 -0.0000 0.5000 1 Cr Cr2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm006068912	Ho3TlCd4	data_[Ho3Tl1Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9718] _cell_length_b [4.9718] _cell_length_c [8.1817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho3TlCd4] _chemical_formula_sum '[Ho3 Tl1 Cd4]' _cell_volume [202.2418] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Ho Ho1 1 0.5000 0.5000 0.0000 1 Ho Ho2 1 0.5000 0.5000 0.5000 1 Tl Tl3 1 0.0000 0.0000 0.5000 1 Cd Cd4 4 0.0000 0.5000 0.2492 1 ]
ALEX_PBE	agm003605786	TbZrSc	data_[Tb4Zr4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.9781] _cell_length_b [3.2462] _cell_length_c [19.2169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TbZrSc] _chemical_formula_sum '[Tb4 Zr4 Sc4]' _cell_volume [310.5432] _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 2 0.0000 0.0000 0.8905 1 Tb Tb1 2 0.5000 0.0000 0.3022 1 Zr Zr2 2 0.0000 0.0000 0.0612 1 Zr Zr3 2 0.5000 0.0000 0.6421 1 Sc Sc4 2 0.0000 0.0000 0.2129 1 Sc Sc5 2 0.5000 0.0000 0.4819 1 ]
ALEX_SCAN	agm003009344	Rb2CdAu2	data_[Rb4Cd2Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4798] _cell_length_b [7.4798] _cell_length_c [5.2353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Rb2CdAu2] _chemical_formula_sum '[Rb4 Cd2 Au4]' _cell_volume [292.9024] _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 [ Rb Rb0 4 0.1718 0.6718 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.1321 0.3679 0.0000 1 ]
ALEX_PBE	agm002660015	Nb2BrCl	data_[Nb8Br4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4852] _cell_length_b [6.4852] _cell_length_c [6.4852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nb2BrCl] _chemical_formula_sum '[Nb8 Br4 Cl4]' _cell_volume [272.7591] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.2500 0.2500 0.2500 1 Br Br1 4 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005587739	TbYCu10	data_[Tb1Y1Cu10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0992] _cell_length_b [5.0626] _cell_length_c [8.6910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TbYCu10] _chemical_formula_sum '[Tb1 Y1 Cu10]' _cell_volume [180.3605] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.0000 0.5000 0.5000 1 Cu Cu2 4 0.5000 0.2502 0.2501 1 Cu Cu3 2 0.0000 0.0000 0.3333 1 Cu Cu4 2 0.0000 0.5000 0.1664 1 Cu Cu5 1 0.5000 0.0000 0.5000 1 Cu Cu6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm001685944	BiSeSBr2	data_[Bi1Se1S1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1379] _cell_length_b [5.1379] _cell_length_c [5.0225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BiSeSBr2] _chemical_formula_sum '[Bi1 Se1 S1 Br2]' _cell_volume [132.5846] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 1 0.5000 0.5000 0.5000 1 Se Se1 1 0.0000 0.0000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005741071	La2TlCl	data_[La4Tl2Cl2] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.3817] _cell_length_b [4.9816] _cell_length_c [11.2645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [La2TlCl] _chemical_formula_sum '[La4 Tl2 Cl2]' _cell_volume [245.8831] _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 0.0000 0.0000 0.4637 1 La La1 2 0.0000 0.5000 0.8310 1 Tl Tl2 2 0.0000 0.5000 0.2842 1 Cl Cl3 2 0.0000 0.0000 0.9854 1 ]
ALEX_PBE	agm004629631	Pr2Y6Ho3Sc	data_[Pr4Y12Ho6Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1584] _cell_length_b [10.6627] _cell_length_c [11.8075] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9741] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Y6Ho3Sc] _chemical_formula_sum '[Pr4 Y12 Ho6 Sc2]' _cell_volume [763.6211] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.3335 0.0000 1 Y Y1 8 0.2484 0.1650 0.2513 1 Y Y2 4 0.2465 0.0000 0.7483 1 Ho Ho3 4 0.0000 0.1662 0.5000 1 Ho Ho4 2 0.0000 0.5000 0.5000 1 Sc Sc5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005904008	In3CuPt3	data_[In9Cu3Pt9] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0629] _cell_length_b [9.0629] _cell_length_c [5.6124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [In3CuPt3] _chemical_formula_sum '[In9 Cu3 Pt9]' _cell_volume [399.2197] _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 9 0.0000 0.5000 0.5000 1 Cu Cu1 3 -0.0000 -0.0000 0.5000 1 Pt Pt2 9 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm002807614	NaC2O	data_[Na4C8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.4206] _cell_length_b [5.4206] _cell_length_c [6.1448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NaC2O] _chemical_formula_sum '[Na4 C8 O4]' _cell_volume [180.5522] _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 0.0000 1 C C1 8 0.1444 0.7500 0.6250 1 O O2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005762006	Tb3CdFe	data_[Tb12Cd4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9771] _cell_length_b [3.7422] _cell_length_c [8.6921] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6906] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3CdFe] _chemical_formula_sum '[Tb12 Cd4 Fe4]' _cell_volume [519.4683] _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 0.0589 0.5000 0.7259 1 Tb Tb1 4 0.0981 0.0000 0.0611 1 Tb Tb2 4 0.2457 0.5000 0.2964 1 Cd Cd3 4 0.0946 0.0000 0.4331 1 Fe Fe4 4 0.2267 0.5000 0.9620 1 ]
ALEX_PBE	agm003380458	Y3(NiAs)4	data_[Y6Ni8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9580] _cell_length_b [4.0469] _cell_length_c [23.9404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y3(NiAs)4] _chemical_formula_sum '[Y6 Ni8 As8]' _cell_volume [383.4614] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.5000 0.1517 1 Y Y1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.2515 1 Ni Ni3 4 0.0000 0.5000 0.4033 1 As As4 4 0.0000 0.0000 0.4451 1 As As5 4 0.0000 0.5000 0.3067 1 ]
ALEX_PBE	agm004241865	LaBeTl2	data_[La2Be2Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.7755] _cell_length_b [4.7755] _cell_length_c [9.1137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LaBeTl2] _chemical_formula_sum '[La2 Be2 Tl4]' _cell_volume [207.8425] _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 0.0000 0.0000 0.0000 1 Be Be1 2 0.0000 0.5000 0.2500 1 Tl Tl2 2 0.0000 0.0000 0.5000 1 Tl Tl3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE	agm003941114	KSbBr	data_[K1Sb1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.5751] _cell_length_b [5.5751] _cell_length_c [3.6897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [KSbBr] _chemical_formula_sum '[K1 Sb1 Br1]' _cell_volume [99.3167] _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 0.6667 0.3333 0.0000 1 Sb Sb1 1 0.3333 0.6667 0.5000 1 Br Br2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm001796586	ZrPSe2N	data_[Zr1P1Se2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2390] _cell_length_b [5.2390] _cell_length_c [3.8647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrPSe2N] _chemical_formula_sum '[Zr1 P1 Se2 N1]' _cell_volume [106.0741] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003417782	Er3Cd2Co	data_[Er12Cd8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [16.0936] _cell_length_b [5.1519] _cell_length_c [6.9852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Er3Cd2Co] _chemical_formula_sum '[Er12 Cd8 Co4]' _cell_volume [579.1620] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.1268 0.0000 0.0000 1 Er Er1 4 0.0000 0.4563 0.7500 1 Cd Cd2 8 0.1980 0.4992 0.2500 1 Co Co3 4 0.0000 0.0457 0.2500 1 ]
ALEX_PBE	agm005704460	SrMg11Hg	data_[Sr2Mg22Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9467] _cell_length_b [14.6630] _cell_length_c [7.8672] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1954] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrMg11Hg] _chemical_formula_sum '[Sr2 Mg22 Hg2]' _cell_volume [639.5855] _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 Mg Mg1 8 0.1048 0.3920 0.2215 1 Mg Mg2 8 0.1726 0.8238 0.3567 1 Mg Mg3 4 0.2500 0.2500 0.0000 1 Mg Mg4 2 0.0000 0.0000 0.5000 1 Hg Hg5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm001563919	MnReNi2Pt	data_[Mn1Re1Ni2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5150] _cell_length_b [4.5150] _cell_length_c [4.7140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnReNi2Pt] _chemical_formula_sum '[Mn1 Re1 Ni2 Pt1]' _cell_volume [96.0954] _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 0.5000 0.5000 0.5000 1 Re Re1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
OQMD	535367	Tb2EuPb	data_[Tb8Eu4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Eu 1.2000 1.8500 1.1985 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7772] _cell_length_b [7.7772] _cell_length_c [7.7772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb2EuPb] _chemical_formula_sum '[Tb8 Eu4 Pb4]' _cell_volume [470.3983] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2500 0.2500 0.2500 1 Eu Eu1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005012507	LiPmBRh2	data_[Li1Pm1B1Rh2] 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 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2290] _cell_length_b [4.2290] _cell_length_c [4.3009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiPmBRh2] _chemical_formula_sum '[Li1 Pm1 B1 Rh2]' _cell_volume [76.9189] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
OQMD	302418	NpTe3	data_[Np2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5340] _cell_length_b [4.5340] _cell_length_c [10.9224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NpTe3] _chemical_formula_sum '[Np2 Te6]' _cell_volume [224.5388] _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 [ Np Np0 2 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.5000 0.2500 1 Te Te2 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm002951192	Zn2SbAu2	data_[Zn4Sb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7711] _cell_length_b [3.7711] _cell_length_c [12.8145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zn2SbAu2] _chemical_formula_sum '[Zn4 Sb2 Au4]' _cell_volume [182.2381] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.5000 0.2500 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.3914 1 ]
ALEX_PBE	agm005954399	Pm8Y3Er	data_[Pm16Y6Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.7799] _cell_length_b [8.7799] _cell_length_c [11.5387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Pm8Y3Er] _chemical_formula_sum '[Pm16 Y6 Er2]' _cell_volume [889.4774] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.1246 0.1246 0.7529 1 Pm Pm1 8 0.2469 0.2469 0.0064 1 Y Y2 4 0.0000 0.5000 0.2500 1 Y Y3 2 0.0000 0.0000 0.5000 1 Er Er4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001248224	Mn2GaRh	data_[Mn2Ga1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6916] _cell_length_b [3.6916] _cell_length_c [3.9350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2GaRh] _chemical_formula_sum '[Mn2 Ga1 Rh1]' _cell_volume [53.6252] _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 0.0000 0.5000 0.0000 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm003184689	YZnTe2	data_[Y2Zn2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1951] _cell_length_b [4.0466] _cell_length_c [11.8079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [YZnTe2] _chemical_formula_sum '[Y2 Zn2 Te4]' _cell_volume [200.4484] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.4547 1 Zn Zn1 2 0.5000 0.0000 0.2579 1 Te Te2 2 0.0000 0.0000 0.7549 1 Te Te3 2 0.5000 0.0000 0.0325 1 ]
MP	mp-1265273	Be3Si3(SbO6)2	data_[Be12Si12Sb8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2812] _cell_length_b [8.2643] _cell_length_c [16.4737] _cell_angle_alpha [90.0000] _cell_angle_beta [119.2998] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Be3Si3(SbO6)2] _chemical_formula_sum '[Be12 Si12 Sb8 O48]' _cell_volume [983.1992] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0142 0.1636 0.0966 1 Be Be1 4 0.3076 0.1647 0.4207 1 Be Be2 4 0.3285 0.6515 0.2573 1 Si Si3 4 0.0236 0.7103 0.5935 1 Si Si4 4 0.3074 0.7171 0.9151 1 Si Si5 4 0.3263 0.2277 0.7594 1 Sb Sb6 4 0.3286 0.0526 0.0823 1 Sb Sb7 4 0.3531 0.0039 0.5923 1 O O8 4 0.0913 0.2356 0.0232 1 O O9 4 0.1125 0.5242 0.6112 1 O O10 4 0.1126 0.2414 0.6887 1 O O11 4 0.1282 0.2348 0.8752 1 O O12 4 0.2074 0.6634 0.4563 1 O O13 4 0.2083 0.6671 0.1408 1 O O14 4 0.2573 0.7369 0.8091 1 O O15 4 0.2783 0.5305 0.9509 1 O O16 4 0.3910 0.0401 0.7924 1 O O17 4 0.4148 0.1557 0.3574 1 O O18 4 0.4427 0.2063 0.2057 1 O O19 4 0.4599 0.2306 0.5256 1 ]
ALEX_PBE	agm005510602	SbPb2	data_[Sb4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.3799] _cell_length_b [6.3799] _cell_length_c [11.3486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SbPb2] _chemical_formula_sum '[Sb4 Pb8]' _cell_volume [400.0394] _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 [ Sb Sb0 4 0.3333 0.6667 0.0023 1 Pb Pb1 6 0.1686 0.3373 0.7500 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003625845	NaH2Rh	data_[Na3H6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0436] _cell_length_b [3.0436] _cell_length_c [14.8899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaH2Rh] _chemical_formula_sum '[Na3 H6 Rh3]' _cell_volume [119.4528] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 -0.0000 -0.0000 0.5000 1 H H1 6 0.0000 0.0000 0.7115 1 Rh Rh2 3 -0.0000 -0.0000 0.0000 1 ]
QE_TB	JQE-10278	Na2N	data_[Na2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.8896] _cell_length_b [3.8896] _cell_length_c [5.2918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Na2N] _chemical_formula_sum '[Na2 N1]' _cell_volume [69.3345] _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 2 0.3333 0.6667 0.0000 1 N N1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002245424	TlVCu4	data_[Tl4V4Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0240] _cell_length_b [7.0240] _cell_length_c [7.0240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlVCu4] _chemical_formula_sum '[Tl4 V4 Cu16]' _cell_volume [346.5377] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.5000 1 V V1 4 0.2500 0.2500 0.7500 1 Cu Cu2 16 0.1243 0.3757 0.3757 1 ]
ALEX_PBE	agm006052500	Ac(Pm3Nd2)2	data_[Ac2Pm12Nd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.7559] _cell_length_b [6.7559] _cell_length_c [17.6925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Ac(Pm3Nd2)2] _chemical_formula_sum '[Ac2 Pm12 Nd8]' _cell_volume [807.5363] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Pm Pm1 8 0.1791 0.1791 0.3732 1 Pm Pm2 4 0.0000 0.5000 0.0000 1 Nd Nd3 8 0.1910 0.8090 0.8190 1 ]
ALEX_PBE	agm004953603	Pm2InCoO6	data_[Pm4In2Co2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4798] _cell_length_b [5.7467] _cell_length_c [9.5408] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3420] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Pm2InCoO6] _chemical_formula_sum '[Pm4 In2 Co2 O12]' _cell_volume [248.0741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2690 0.0630 0.2500 1 In In1 2 0.0000 0.0000 0.5000 1 Co Co2 2 0.5000 0.0000 0.0000 1 O O3 4 0.1575 0.0372 0.7647 1 O O4 4 0.2639 0.6882 0.5532 1 O O5 4 0.3761 0.2135 0.5590 1 ]
ALEX_PBE	agm002845465	Li2ZnGe	data_[Li8Zn4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.2556] _cell_length_b [7.2556] _cell_length_c [5.2643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Li2ZnGe] _chemical_formula_sum '[Li8 Zn4 Ge4]' _cell_volume [277.1322] _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 0.2467 0.2500 0.6250 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
OQMD	828673	YbPrRu	data_[Yb4Pr4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Pr 1.1300 1.8500 1.0600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6895] _cell_length_b [6.6895] _cell_length_c [6.6895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbPrRu] _chemical_formula_sum '[Yb4 Pr4 Ru4]' _cell_volume [299.3509] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.2500 0.2500 0.7500 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm002187543	SmFeSi	data_[Sm4Fe4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1363] _cell_length_b [4.3461] _cell_length_c [6.6693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SmFeSi] _chemical_formula_sum '[Sm4 Fe4 Si4]' _cell_volume [206.8471] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0287 0.2500 0.3191 1 Fe Fe1 4 0.1423 0.7500 0.0672 1 Si Si2 4 0.1860 0.2500 0.8870 1 ]
ALEX_PBE	agm005161972	Pm2NdSm5Sc	data_[Pm8Nd4Sm20Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6521] _cell_length_b [20.2826] _cell_length_c [10.5032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pm2NdSm5Sc] _chemical_formula_sum '[Pm8 Nd4 Sm20 Sc4]' _cell_volume [1204.0739] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.3845 0.7352 1 Pm Pm1 4 0.0000 0.3851 0.3113 1 Nd Nd2 4 0.0000 0.0922 0.4625 1 Sm Sm3 4 0.0000 0.0154 0.7443 1 Sm Sm4 4 0.0000 0.1264 0.0184 1 Sm Sm5 4 0.0000 0.2056 0.7043 1 Sm Sm6 4 0.0000 0.2237 0.3202 1 Sm Sm7 4 0.0000 0.4850 0.0149 1 Sc Sc8 4 0.0000 0.3033 0.0129 1 ]
ALEX_PBE	agm004704048	U3Tl4MoO12	data_[U6Tl8Mo2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.6070] _cell_length_b [8.6070] _cell_length_c [8.6070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [U3Tl4MoO12] _chemical_formula_sum '[U6 Tl8 Mo2 O24]' _cell_volume [637.6092] _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 6 0.0000 0.0000 0.5000 1 Tl Tl1 8 0.2500 0.2500 0.2500 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0000 0.0000 0.2598 1 O O4 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE	agm002524840	Mg3SiBr	data_[Mg3Si1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1084] _cell_length_b [5.1084] _cell_length_c [5.1084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mg3SiBr] _chemical_formula_sum '[Mg3 Si1 Br1]' _cell_volume [133.3039] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003521350	Sc(MoO4)2	data_[Sc2Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8274] _cell_length_b [4.8274] _cell_length_c [10.3854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc(MoO4)2] _chemical_formula_sum '[Sc2 Mo4 O16]' _cell_volume [242.0236] _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 [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Mo Mo1 4 0.0000 0.5000 0.2500 1 O O2 16 0.2450 0.2450 0.3625 1 ]
ALEX_PBE	agm004354009	K2PbAu	data_[K8Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8716] _cell_length_b [7.8716] _cell_length_c [7.8716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [K2PbAu] _chemical_formula_sum '[K8 Pb4 Au4]' _cell_volume [487.7330] _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 K K1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN	agm003158070	CoMo2	data_[Co2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.6159] _cell_length_b [2.6159] _cell_length_c [11.7896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CoMo2] _chemical_formula_sum '[Co2 Mo4]' _cell_volume [80.6774] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.0000 1 Mo Mo1 4 0.0000 0.0000 0.3471 1 ]
ALEX_PBE	agm002504113	KRu3Au	data_[K1Ru3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6146] _cell_length_b [4.6146] _cell_length_c [4.6146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KRu3Au] _chemical_formula_sum '[K1 Ru3 Au1]' _cell_volume [98.2633] _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 0.0000 1 Ru Ru1 3 0.0000 0.0000 0.5000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm005586551	FeCu2F6	data_[Fe2Cu4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.8912] _cell_length_b [5.6657] _cell_length_c [8.6796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [FeCu2F6] _chemical_formula_sum '[Fe2 Cu4 F12]' _cell_volume [240.5285] _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 [ Fe Fe0 2 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.5000 0.3127 1 F F2 8 0.2373 0.1317 0.3391 1 F F3 4 0.1743 0.6802 0.5000 1 ]
ALEX_SCAN	agm002226514	La3(GaNi)4	data_[La6Ga8Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.3948] _cell_length_b [7.3948] _cell_length_c [7.3948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [La3(GaNi)4] _chemical_formula_sum '[La6 Ga8 Ni8]' _cell_volume [404.3668] _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 6 0.0000 0.0000 0.5000 1 Ga Ga1 8 0.1979 0.1979 0.1979 1 Ni Ni2 8 0.1200 0.8800 0.1200 1 ]
ALEX_PBE	agm001931811	KBi2Pt	data_[K3Bi6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3917] _cell_length_b [4.3917] _cell_length_c [23.3368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KBi2Pt] _chemical_formula_sum '[K3 Bi6 Pt3]' _cell_volume [389.7998] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 -0.0000 0.5000 1 Bi Bi1 6 0.0000 0.0000 0.2807 1 Pt Pt2 3 0.0000 0.0000 0.0000 1 ]
OQMD	766801	ScCoSnPd	data_[Sc4Co4Sn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4136] _cell_length_b [6.4136] _cell_length_c [6.4136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScCoSnPd] _chemical_formula_sum '[Sc4 Co4 Sn4 Pd4]' _cell_volume [263.8222] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.7500 1 Co Co1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004356474	Fe2CuRh	data_[Fe4Cu2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6737] _cell_length_b [2.7162] _cell_length_c [4.4134] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8551] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Fe2CuRh] _chemical_formula_sum '[Fe4 Cu2 Rh2]' _cell_volume [101.7616] _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 [ Fe Fe0 4 0.2484 0.5000 0.7410 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm004903806	Er2PuTlO8	data_[Er4Pu2Tl2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.8641] _cell_length_b [7.2404] _cell_length_c [7.1141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er2PuTlO8] _chemical_formula_sum '[Er4 Pu2 Tl2 O16]' _cell_volume [353.5627] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.5000 0.2512 1 Pu Pu1 2 0.0000 0.0000 0.0000 1 Tl Tl2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0000 0.1904 0.2080 1 O O4 4 0.1986 0.5000 0.5000 1 O O5 4 0.2058 0.5000 0.0000 1 ]
ALEX_PBE	agm003511202	Ce2Al7Pd	data_[Ce2Al7Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2368] _cell_length_b [4.2368] _cell_length_c [11.1153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ce2Al7Pd] _chemical_formula_sum '[Ce2 Al7 Pd1]' _cell_volume [199.5284] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.7483 1 Al Al1 2 0.0000 0.5000 0.1298 1 Al Al2 2 0.0000 0.5000 0.3568 1 Al Al3 1 0.0000 0.0000 0.5000 1 Al Al4 1 0.5000 0.5000 0.0000 1 Al Al5 1 0.5000 0.5000 0.5000 1 Pd Pd6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004543286	Na2Hf2As2P	data_[Na4Hf4As4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8299] _cell_length_b [4.8299] _cell_length_c [15.1322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2Hf2As2P] _chemical_formula_sum '[Na4 Hf4 As4 P2]' _cell_volume [352.9974] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.1906 1 Hf Hf1 4 0.0000 0.5000 0.0000 1 As As2 4 0.0000 0.0000 0.3856 1 P P3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005716068	La5Ce3Te8	data_[La15Ce9Te24] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0838] _cell_length_b [9.0838] _cell_length_c [22.3788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La5Ce3Te8] _chemical_formula_sum '[La15 Ce9 Te24]' _cell_volume [1599.1979] _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 [ La La0 9 0.0000 0.5000 0.0000 1 La La1 3 -0.0000 -0.0000 0.5000 1 La La2 3 0.0000 0.0000 0.0000 1 Ce Ce3 9 0.0000 0.5000 0.5000 1 Te Te4 18 0.0025 0.5013 0.7512 1 Te Te5 6 0.0000 0.0000 0.2482 1 ]
ALEX_PBE	agm004373157	ScSb2Pt	data_[Sc1Sb2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6751] _cell_length_b [4.6751] _cell_length_c [3.8080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScSb2Pt] _chemical_formula_sum '[Sc1 Sb2 Pt1]' _cell_volume [83.2293] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm003788476	ZnCu2P	data_[Zn3Cu6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7167] _cell_length_b [2.7167] _cell_length_c [23.4431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZnCu2P] _chemical_formula_sum '[Zn3 Cu6 P3]' _cell_volume [149.8409] _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 [ Zn Zn0 3 0.0000 0.0000 0.0000 1 Cu Cu1 6 0.0000 0.0000 0.2467 1 P P2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD	541793	RbDyRe2	data_[Rb4Dy4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1245] _cell_length_b [7.1245] _cell_length_c [7.1245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbDyRe2] _chemical_formula_sum '[Rb4 Dy4 Re8]' _cell_volume [361.6344] _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 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Re Re2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm005166232	Tb2PrSmTm5	data_[Tb8Pr4Sm4Tm20] 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 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.8042] _cell_length_b [8.8042] _cell_length_c [14.8694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Tb2PrSmTm5] _chemical_formula_sum '[Tb8 Pr4 Sm4 Tm20]' _cell_volume [1152.5773] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1145 0.3855 0.0000 1 Pr Pr1 4 0.0000 0.0000 0.2500 1 Sm Sm2 4 0.0000 0.5000 0.2500 1 Tm Tm3 16 0.2056 0.2944 0.3671 1 Tm Tm4 4 0.0000 0.0000 0.0000 1 ]
OQMD	805296	FeAgMoPb	data_[Fe4Ag4Mo4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5232] _cell_length_b [6.5232] _cell_length_c [6.5232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeAgMoPb] _chemical_formula_sum '[Fe4 Ag4 Mo4 Pb4]' _cell_volume [277.5799] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.2500 0.2500 0.7500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005127730	ErZr2Pa	data_[Er3Zr6Pa3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2579] _cell_length_b [3.2579] _cell_length_c [32.8397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ErZr2Pa] _chemical_formula_sum '[Er3 Zr6 Pa3]' _cell_volume [301.8518] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 0.0000 0.0000 0.6670 1 Zr Zr1 3 0.0000 0.0000 0.0854 1 Zr Zr2 3 0.0000 0.0000 0.2478 1 Pa Pa3 3 0.0000 0.0000 0.4998 1 ]
ALEX_PBE	agm004637276	Na3Hf2RhSe6	data_[Na6Hf4Rh2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7108] _cell_length_b [11.6057] _cell_length_c [7.3515] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7010] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Hf2RhSe6] _chemical_formula_sum '[Na6 Hf4 Rh2 Se12]' _cell_volume [545.4600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1644 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Hf Hf2 4 0.0000 0.3325 0.0000 1 Rh Rh3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2415 0.1685 0.2175 1 Se Se5 4 0.2347 0.5000 0.2171 1 ]
ALEX_PBE	agm003046237	BePdW	data_[Be4Pd4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7460] _cell_length_b [3.0311] _cell_length_c [9.1876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BePdW] _chemical_formula_sum '[Be4 Pd4 W4]' _cell_volume [160.0194] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.1366 0.2500 0.2331 1 Pd Pd1 4 0.1058 0.2500 0.6153 1 W W2 4 0.1318 0.2500 0.9257 1 ]
OQMD	524878	Cs2ErCo	data_[Cs8Er4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9235] _cell_length_b [8.9235] _cell_length_c [8.9235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2ErCo] _chemical_formula_sum '[Cs8 Er4 Co4]' _cell_volume [710.5724] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004412546	ZrCr2Mo	data_[Zr1Cr2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8343] _cell_length_b [4.2373] _cell_length_c [5.1635] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5061] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [ZrCr2Mo] _chemical_formula_sum '[Zr1 Cr2 Mo1]' _cell_volume [60.9724] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.2500 0.5000 0.7605 1 Cr Cr1 1 0.7528 0.5000 0.2470 1 Cr Cr2 1 0.9937 0.0000 0.0194 1 Mo Mo3 1 0.5035 0.0000 0.4731 1 ]
OQMD	1033185	NaBiTeW	data_[Na4Bi4Te4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0953] _cell_length_b [7.0953] _cell_length_c [7.0953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaBiTeW] _chemical_formula_sum '[Na4 Bi4 Te4 W4]' _cell_volume [357.2058] _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 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.0000 0.5000 1 W W3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm001438496	BaCaFeAs2	data_[Ba1Ca1Fe1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0023] _cell_length_b [5.0023] _cell_length_c [5.1043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaCaFeAs2] _chemical_formula_sum '[Ba1 Ca1 Fe1 As2]' _cell_volume [127.7237] _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 0.5000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 As As3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005513668	Ta2Ni	data_[Ta8Ni4] 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 [Pnma] _cell_length_a [5.4223] _cell_length_b [4.5303] _cell_length_c [7.7765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ta2Ni] _chemical_formula_sum '[Ta8 Ni4]' _cell_volume [191.0266] _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 0.0097 0.7500 0.2686 1 Ta Ta1 4 0.2043 0.7500 0.9168 1 Ni Ni2 4 0.2436 0.7500 0.5830 1 ]
ALEX_PBE	agm004077137	Ba2SrRe	data_[Ba4Sr2Re2] 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 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6591] _cell_length_b [5.6503] _cell_length_c [16.3795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba2SrRe] _chemical_formula_sum '[Ba4 Sr2 Re2]' _cell_volume [338.6441] _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 4 0.0000 0.0000 0.3431 1 Sr Sr1 2 0.0000 0.5000 0.5000 1 Re Re2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm004518873	Ac2As4Ir3Pt	data_[Ac2As4Ir3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5055] _cell_length_b [4.5055] _cell_length_c [9.8991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2As4Ir3Pt] _chemical_formula_sum '[Ac2 As4 Ir3 Pt1]' _cell_volume [200.9463] _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 [ Ac Ac0 2 0.0000 0.5000 0.2462 1 As As1 2 0.0000 0.5000 0.6347 1 As As2 1 0.0000 0.0000 0.0000 1 As As3 1 0.5000 0.5000 0.0000 1 Ir Ir4 2 0.0000 0.5000 0.8880 1 Ir Ir5 1 0.5000 0.5000 0.5000 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm002284800	Li4Th3Bi4	data_[Li8Th6Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4411] _cell_length_b [8.1673] _cell_length_c [15.1698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li4Th3Bi4] _chemical_formula_sum '[Li8 Th6 Bi8]' _cell_volume [550.2388] _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 0.0000 0.1845 0.1741 1 Th Th1 4 0.0000 0.0000 0.3840 1 Th Th2 2 0.0000 0.5000 0.5000 1 Bi Bi3 4 0.0000 0.2856 0.0000 1 Bi Bi4 4 0.0000 0.5000 0.2791 1 ]
ALEX_PBE	agm001283528	Dy3N	data_[Dy6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2750] _cell_length_b [9.8209] _cell_length_c [5.9272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Dy3N] _chemical_formula_sum '[Dy6 N2]' _cell_volume [190.6390] _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 0.0000 0.3350 0.3770 1 Dy Dy1 2 0.0000 0.5000 0.8459 1 N N2 2 0.0000 0.0000 0.0668 1 ]
ALEX_PBE	agm001026969	AcPSe	data_[Ac4P4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1271] _cell_length_b [4.2375] _cell_length_c [8.4734] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7159] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcPSe] _chemical_formula_sum '[Ac4 P4 Se4]' _cell_volume [335.4185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0594 0.5000 0.2915 1 P P1 4 0.1115 0.0000 0.5956 1 Se Se2 4 0.1308 0.0000 0.0504 1 ]
ALEX_PBE	agm003536247	La8BiRh2	data_[La16Bi2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9391] _cell_length_b [14.3151] _cell_length_c [5.6752] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3210] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La8BiRh2] _chemical_formula_sum '[La16 Bi2 Rh4]' _cell_volume [706.6896] _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 0.2068 0.1226 0.5542 1 La La1 4 0.0000 0.2505 0.0000 1 La La2 4 0.0961 0.5000 0.8013 1 Bi Bi3 2 0.0000 0.0000 0.0000 1 Rh Rh4 4 0.0000 0.2854 0.5000 1 ]
ALEX_PBE	agm004640986	Ac6Ir2Au3S	data_[Ac12Ir4Au6S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6886] _cell_length_b [13.3086] _cell_length_c [7.7968] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9768] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6Ir2Au3S] _chemical_formula_sum '[Ac12 Ir4 Au6 S2]' _cell_volume [754.4446] _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 0.3266 0.7710 1 Ac Ac1 4 0.2286 0.5000 0.2221 1 Ir Ir2 4 0.0000 0.3328 0.0000 1 Au Au3 4 0.0000 0.1593 0.5000 1 Au Au4 2 0.0000 0.5000 0.5000 1 S S5 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001182850

PmSmDy4

data_[Pm4Sm4Dy16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.3486] _cell_length_b [9.3486] _cell_length_c [9.3486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmSmDy4] _chemical_formula_sum '[Pm4 Sm4 Dy16]' _cell_volume [817.0378] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.2500 0.2500 0.7500 1 Dy Dy2 16 0.1250 0.1250 0.3750 1 ]

ALEX_PBE

agm003940615

ScBe2Si

data_[Sc3Be6Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6379] _cell_length_b [3.6379] _cell_length_c [14.0870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ScBe2Si] _chemical_formula_sum '[Sc3 Be6 Si3]' _cell_volume [161.4524] _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 [ Sc Sc0 3 0.0000 0.0000 0.5069 1 Be Be1 3 0.0000 0.0000 0.3012 1 Be Be2 3 0.0000 0.0000 0.9819 1 Si Si3 3 0.0000 0.0000 0.7094 1 ]

OQMD

1026737

CaYbPO

data_[Ca2Yb2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Yb 1.1000 1.7500 1.0840 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6753] _cell_length_b [4.6753] _cell_length_c [7.9171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CaYbPO] _chemical_formula_sum '[Ca2 Yb2 P2 O2]' _cell_volume [173.0517] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5000 1 Yb Yb1 2 0.0000 0.5000 0.9519 1 P P2 2 0.0000 0.5000 0.3142 1 O O3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003991133

Mg2TcW

data_[Mg2Tc1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7083] _cell_length_b [4.6786] _cell_length_c [5.3846] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3918] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Mg2TcW] _chemical_formula_sum '[Mg2 Tc1 W1]' _cell_volume [66.0875] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.2843 0.0000 0.2460 1 Tc Tc1 1 0.5000 0.5000 0.0000 1 W W2 1 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm005813937

TbHoI4

data_[Tb2Ho2I8] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.0527] _cell_length_b [4.1200] _cell_length_c [7.1468] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8003] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbHoI4] _chemical_formula_sum '[Tb2 Ho2 I8]' _cell_volume [468.2983] _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 0.0000 1 Ho Ho1 2 0.0000 0.5000 0.5000 1 I I2 4 0.1228 0.0000 0.3728 1 I I3 4 0.1237 0.5000 0.8680 1 ]

ALEX_PBE

agm001555149

TaVPd2W

data_[Ta1V1Pd2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4378] _cell_length_b [4.4378] _cell_length_c [4.6908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaVPd2W] _chemical_formula_sum '[Ta1 V1 Pd2 W1]' _cell_volume [92.3811] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 W W3 1 0.5000 0.5000 0.5000 1 ]

ALEX_SCAN

agm001739554

ScNbTeN2

data_[Sc1Nb1Te1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0570] _cell_length_b [4.0570] _cell_length_c [5.5232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScNbTeN2] _chemical_formula_sum '[Sc1 Nb1 Te1 N2]' _cell_volume [90.9087] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Nb Nb1 1 0.5000 0.5000 0.0000 1 Te Te2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm003431931

Ca2CeBi3

data_[Ca4Ce2Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0636] _cell_length_b [6.5321] _cell_length_c [12.3133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca2CeBi3] _chemical_formula_sum '[Ca4 Ce2 Bi6]' _cell_volume [407.2743] _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 4 0.0000 0.0000 0.3341 1 Ce Ce1 2 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.5000 0.3403 1 Bi Bi3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005935029

Cd(SbSe2)2

data_[Cd2Sb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7762] _cell_length_b [4.0776] _cell_length_c [7.8261] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4963] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd(SbSe2)2] _chemical_formula_sum '[Cd2 Sb4 Se8]' _cell_volume [427.4866] _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 [ Cd Cd0 2 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.2430 0.5000 0.7401 1 Se Se2 4 0.1261 0.5000 0.4145 1 Se Se3 4 0.1321 0.0000 0.8390 1 ]

ALEX_PBE

agm004253357

LiSb2Se

data_[Li3Sb6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6777] _cell_length_b [3.6777] _cell_length_c [25.0237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiSb2Se] _chemical_formula_sum '[Li3 Sb6 Se3]' _cell_volume [293.1125] _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 [ Li Li0 3 -0.0000 -0.0000 0.0000 1 Sb Sb1 6 0.0000 0.0000 0.2469 1 Se Se2 3 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002222893

UMnGe2

data_[U2Mn2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [3.9592] _cell_length_b [4.0423] _cell_length_c [9.0927] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1771] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [UMnGe2] _chemical_formula_sum '[U2 Mn2 Ge4]' _cell_volume [143.2293] _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 0.3397 0.7500 0.2691 1 Mn Mn1 2 0.1645 0.7500 0.8317 1 Ge Ge2 2 0.1367 0.7500 0.5717 1 Ge Ge3 2 0.2608 0.2500 0.9987 1 ]

ALEX_PBE

agm003849135

TcAuSe2

data_[Tc2Au2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0184] _cell_length_b [4.0724] _cell_length_c [12.7405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TcAuSe2] _chemical_formula_sum '[Tc2 Au2 Se4]' _cell_volume [156.6076] _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 [ Tc Tc0 2 0.0000 0.5000 0.4711 1 Au Au1 2 0.0000 0.0000 0.1817 1 Se Se2 2 0.0000 0.0000 0.8179 1 Se Se3 2 0.0000 0.5000 0.0293 1 ]

ALEX_SCAN

agm002358225

Ti2Ga

data_[Ti4Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9480] _cell_length_b [3.6143] _cell_length_c [8.7994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ti2Ga] _chemical_formula_sum '[Ti4 Ga2]' _cell_volume [93.7580] _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 0.0000 0.0000 0.1635 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004847608

Ac2PuZrN4

data_[Ac2Pu1Zr1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1281] _cell_length_b [3.5519] _cell_length_c [6.3965] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5948] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac2PuZrN4] _chemical_formula_sum '[Ac2 Pu1 Zr1 N4]' _cell_volume [131.9590] _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 [ Ac Ac0 1 0.0000 0.0000 0.0000 1 Ac Ac1 1 0.5000 0.5000 0.0000 1 Pu Pu2 1 0.0000 0.5000 0.5000 1 Zr Zr3 1 0.5000 0.0000 0.5000 1 N N4 2 0.2415 0.0000 0.6971 1 N N5 2 0.2728 0.5000 0.2965 1 ]

ALEX_SCAN

agm001585522

TlTc2SbBr

data_[Tl1Tc2Sb1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1589] _cell_length_b [5.1589] _cell_length_c [5.3154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlTc2SbBr] _chemical_formula_sum '[Tl1 Tc2 Sb1 Br1]' _cell_volume [141.4667] _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 [ Tl Tl0 1 0.5000 0.5000 0.0000 1 Tc Tc1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]

OQMD

765265

YCoBRu

data_[Y4Co4B4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0281] _cell_length_b [6.0281] _cell_length_c [6.0281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YCoBRu] _chemical_formula_sum '[Y4 Co4 B4 Ru4]' _cell_volume [219.0469] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]

ALEX_SCAN

agm004286373

TlCoAs2

data_[Tl2Co2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9311] _cell_length_b [2.9641] _cell_length_c [17.4724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TlCoAs2] _chemical_formula_sum '[Tl2 Co2 As4]' _cell_volume [151.7983] _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 [ Tl Tl0 2 0.0000 0.0000 0.6865 1 Co Co1 2 0.0000 0.5000 0.4496 1 As As2 2 0.0000 0.0000 0.3453 1 As As3 2 0.0000 0.5000 0.0186 1 ]

ALEX_PBE

agm002886508

ZrSc2Re

data_[Zr4Sc8Re4] 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 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0811] _cell_length_b [4.0811] _cell_length_c [20.2099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrSc2Re] _chemical_formula_sum '[Zr4 Sc8 Re4]' _cell_volume [336.5997] _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 0.5000 1 Sc Sc1 8 0.2344 0.2500 0.1250 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003710912

HfAgPd3

data_[Hf4Ag4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5306] _cell_length_b [2.9827] _cell_length_c [9.3832] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6247] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfAgPd3] _chemical_formula_sum '[Hf4 Ag4 Pd12]' _cell_volume [409.4117] _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 0.1640 0.5000 0.3571 1 Ag Ag1 4 0.0945 0.0000 0.8379 1 Pd Pd2 4 0.0728 0.0000 0.1271 1 Pd Pd3 4 0.1609 0.0000 0.5954 1 Pd Pd4 4 0.2167 0.5000 0.0997 1 ]

ALEX_PBE

agm004432007

ReIr2Br

data_[Re2Ir4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8103] _cell_length_b [4.2950] _cell_length_c [11.4398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ReIr2Br] _chemical_formula_sum '[Re2 Ir4 Br2]' _cell_volume [138.0798] _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 [ Re Re0 2 0.0000 0.0000 0.4687 1 Ir Ir1 2 0.0000 0.0000 0.0476 1 Ir Ir2 2 0.0000 0.5000 0.7842 1 Br Br3 2 0.0000 0.5000 0.1995 1 ]

ALEX_PBE

agm003399424

Ho(TmAg)2

data_[Ho2Tm4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2951] _cell_length_b [4.9733] _cell_length_c [8.0678] _cell_angle_alpha [90.0000] _cell_angle_beta [95.7757] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ho(TmAg)2] _chemical_formula_sum '[Ho2 Tm4 Ag4]' _cell_volume [251.3008] _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 0.3122 0.7500 0.7534 1 Tm Tm1 2 0.0972 0.7500 0.3567 1 Tm Tm2 2 0.1611 0.2500 0.0532 1 Ag Ag3 2 0.3629 0.2500 0.5181 1 Ag Ag4 2 0.4287 0.7500 0.1156 1 ]

ALEX_PBE

agm006115594

BaIn5Hg6

data_[Ba1In5Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5606] _cell_length_b [7.0798] _cell_length_c [8.3162] _cell_angle_alpha [107.0457] _cell_angle_beta [109.0545] _cell_angle_gamma [92.5033] _symmetry_Int_Tables_number [2] _chemical_formula_structural [BaIn5Hg6] _chemical_formula_sum '[Ba1 In5 Hg6]' _cell_volume [344.8896] _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 In In1 2 0.1773 0.4623 0.8942 1 In In2 2 0.3525 0.7107 0.7028 1 In In3 1 0.5000 0.0000 0.5000 1 Hg Hg4 2 0.1001 0.2093 0.4790 1 Hg Hg5 2 0.2981 0.5404 0.3035 1 Hg Hg6 2 0.4664 0.1604 0.8749 1 ]

ALEX_PBE

agm005481293

Be2Pb

data_[Be4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9252] _cell_length_b [4.9252] _cell_length_c [4.8839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Be2Pb] _chemical_formula_sum '[Be4 Pb2]' _cell_volume [102.5993] _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 [ Be Be0 2 0.0000 0.0000 0.0000 1 Be Be1 2 0.3333 0.6667 0.2500 1 Pb Pb2 2 0.3333 0.6667 0.7500 1 ]

ALEX_PBE

agm006061687

Li3HfPd6

data_[Li6Hf2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.8912] _cell_length_b [4.1944] _cell_length_c [9.1244] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4921] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Li3HfPd6] _chemical_formula_sum '[Li6 Hf2 Pd12]' _cell_volume [296.9568] _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 0.2518 0.2500 0.0234 1 Li Li1 2 0.3489 0.7500 0.8198 1 Li Li2 2 0.4525 0.2500 0.6028 1 Hf Hf3 2 0.0688 0.2500 0.3791 1 Pd Pd4 2 0.0625 0.7500 0.9097 1 Pd Pd5 2 0.1599 0.7500 0.2131 1 Pd Pd6 2 0.1624 0.2500 0.7063 1 Pd Pd7 2 0.2609 0.7500 0.5203 1 Pd Pd8 2 0.3849 0.2500 0.3109 1 Pd Pd9 2 0.4642 0.7500 0.1039 1 ]

OQMD

459656

NbTcIr2

data_[Nb4Tc4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3088] _cell_length_b [6.3088] _cell_length_c [6.3088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbTcIr2] _chemical_formula_sum '[Nb4 Tc4 Ir8]' _cell_volume [251.1020] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Ir Ir2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004868013

PmDy2HoTm4

data_[Pm4Dy8Ho4Tm16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.7423] _cell_length_b [11.6640] _cell_length_c [13.2155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [PmDy2HoTm4] _chemical_formula_sum '[Pm4 Dy8 Ho4 Tm16]' _cell_volume [1039.2991] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Dy Dy2 4 0.2500 0.2500 0.7500 1 Ho Ho3 4 0.2500 0.2500 0.2500 1 Tm Tm4 8 0.0000 0.0005 0.2511 1 Tm Tm5 8 0.2491 0.2500 0.4995 1 ]

ALEX_PBE

agm002503514

KNb3Sb

data_[K1Nb3Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7270] _cell_length_b [4.7270] _cell_length_c [4.7270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KNb3Sb] _chemical_formula_sum '[K1 Nb3 Sb1]' _cell_volume [105.6227] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Nb Nb1 3 0.0000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005120484

La2SmIr

data_[La6Sm3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0914] _cell_length_b [4.0914] _cell_length_c [28.1649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [La2SmIr] _chemical_formula_sum '[La6 Sm3 Ir3]' _cell_volume [408.3024] _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 [ La La0 3 0.0000 0.0000 0.0573 1 La La1 3 0.0000 0.0000 0.2758 1 Sm Sm2 3 0.0000 0.0000 0.5007 1 Ir Ir3 3 0.0000 0.0000 0.6662 1 ]

ALEX_PBE

agm001967535

Hf2MgCr

data_[Hf6Mg3Cr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1718] _cell_length_b [3.1718] _cell_length_c [27.6144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2MgCr] _chemical_formula_sum '[Hf6 Mg3 Cr3]' _cell_volume [240.5894] _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 [ Hf Hf0 6 0.0000 0.0000 0.2636 1 Mg Mg1 3 -0.0000 -0.0000 0.5000 1 Cr Cr2 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm006068912

Ho3TlCd4

data_[Ho3Tl1Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9718] _cell_length_b [4.9718] _cell_length_c [8.1817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho3TlCd4] _chemical_formula_sum '[Ho3 Tl1 Cd4]' _cell_volume [202.2418] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Ho Ho1 1 0.5000 0.5000 0.0000 1 Ho Ho2 1 0.5000 0.5000 0.5000 1 Tl Tl3 1 0.0000 0.0000 0.5000 1 Cd Cd4 4 0.0000 0.5000 0.2492 1 ]

ALEX_PBE

agm003605786

TbZrSc

data_[Tb4Zr4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.9781] _cell_length_b [3.2462] _cell_length_c [19.2169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TbZrSc] _chemical_formula_sum '[Tb4 Zr4 Sc4]' _cell_volume [310.5432] _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 2 0.0000 0.0000 0.8905 1 Tb Tb1 2 0.5000 0.0000 0.3022 1 Zr Zr2 2 0.0000 0.0000 0.0612 1 Zr Zr3 2 0.5000 0.0000 0.6421 1 Sc Sc4 2 0.0000 0.0000 0.2129 1 Sc Sc5 2 0.5000 0.0000 0.4819 1 ]

ALEX_SCAN

agm003009344

Rb2CdAu2

data_[Rb4Cd2Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4798] _cell_length_b [7.4798] _cell_length_c [5.2353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Rb2CdAu2] _chemical_formula_sum '[Rb4 Cd2 Au4]' _cell_volume [292.9024] _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 [ Rb Rb0 4 0.1718 0.6718 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.1321 0.3679 0.0000 1 ]

ALEX_PBE

agm002660015

Nb2BrCl

data_[Nb8Br4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4852] _cell_length_b [6.4852] _cell_length_c [6.4852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nb2BrCl] _chemical_formula_sum '[Nb8 Br4 Cl4]' _cell_volume [272.7591] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.2500 0.2500 0.2500 1 Br Br1 4 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005587739

TbYCu10

data_[Tb1Y1Cu10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0992] _cell_length_b [5.0626] _cell_length_c [8.6910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TbYCu10] _chemical_formula_sum '[Tb1 Y1 Cu10]' _cell_volume [180.3605] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.0000 0.5000 0.5000 1 Cu Cu2 4 0.5000 0.2502 0.2501 1 Cu Cu3 2 0.0000 0.0000 0.3333 1 Cu Cu4 2 0.0000 0.5000 0.1664 1 Cu Cu5 1 0.5000 0.0000 0.5000 1 Cu Cu6 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm001685944

BiSeSBr2

data_[Bi1Se1S1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1379] _cell_length_b [5.1379] _cell_length_c [5.0225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BiSeSBr2] _chemical_formula_sum '[Bi1 Se1 S1 Br2]' _cell_volume [132.5846] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 1 0.5000 0.5000 0.5000 1 Se Se1 1 0.0000 0.0000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005741071

La2TlCl

data_[La4Tl2Cl2] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.3817] _cell_length_b [4.9816] _cell_length_c [11.2645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [La2TlCl] _chemical_formula_sum '[La4 Tl2 Cl2]' _cell_volume [245.8831] _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 0.0000 0.0000 0.4637 1 La La1 2 0.0000 0.5000 0.8310 1 Tl Tl2 2 0.0000 0.5000 0.2842 1 Cl Cl3 2 0.0000 0.0000 0.9854 1 ]

ALEX_PBE

agm004629631

Pr2Y6Ho3Sc

data_[Pr4Y12Ho6Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1584] _cell_length_b [10.6627] _cell_length_c [11.8075] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9741] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Y6Ho3Sc] _chemical_formula_sum '[Pr4 Y12 Ho6 Sc2]' _cell_volume [763.6211] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.3335 0.0000 1 Y Y1 8 0.2484 0.1650 0.2513 1 Y Y2 4 0.2465 0.0000 0.7483 1 Ho Ho3 4 0.0000 0.1662 0.5000 1 Ho Ho4 2 0.0000 0.5000 0.5000 1 Sc Sc5 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005904008

In3CuPt3

data_[In9Cu3Pt9] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0629] _cell_length_b [9.0629] _cell_length_c [5.6124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [In3CuPt3] _chemical_formula_sum '[In9 Cu3 Pt9]' _cell_volume [399.2197] _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 9 0.0000 0.5000 0.5000 1 Cu Cu1 3 -0.0000 -0.0000 0.5000 1 Pt Pt2 9 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm002807614

NaC2O

data_[Na4C8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.4206] _cell_length_b [5.4206] _cell_length_c [6.1448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NaC2O] _chemical_formula_sum '[Na4 C8 O4]' _cell_volume [180.5522] _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 0.0000 1 C C1 8 0.1444 0.7500 0.6250 1 O O2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005762006

Tb3CdFe

data_[Tb12Cd4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9771] _cell_length_b [3.7422] _cell_length_c [8.6921] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6906] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3CdFe] _chemical_formula_sum '[Tb12 Cd4 Fe4]' _cell_volume [519.4683] _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 0.0589 0.5000 0.7259 1 Tb Tb1 4 0.0981 0.0000 0.0611 1 Tb Tb2 4 0.2457 0.5000 0.2964 1 Cd Cd3 4 0.0946 0.0000 0.4331 1 Fe Fe4 4 0.2267 0.5000 0.9620 1 ]

ALEX_PBE

agm003380458

Y3(NiAs)4

data_[Y6Ni8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9580] _cell_length_b [4.0469] _cell_length_c [23.9404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y3(NiAs)4] _chemical_formula_sum '[Y6 Ni8 As8]' _cell_volume [383.4614] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.5000 0.1517 1 Y Y1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.2515 1 Ni Ni3 4 0.0000 0.5000 0.4033 1 As As4 4 0.0000 0.0000 0.4451 1 As As5 4 0.0000 0.5000 0.3067 1 ]

ALEX_PBE

agm004241865

LaBeTl2

data_[La2Be2Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.7755] _cell_length_b [4.7755] _cell_length_c [9.1137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LaBeTl2] _chemical_formula_sum '[La2 Be2 Tl4]' _cell_volume [207.8425] _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 0.0000 0.0000 0.0000 1 Be Be1 2 0.0000 0.5000 0.2500 1 Tl Tl2 2 0.0000 0.0000 0.5000 1 Tl Tl3 2 0.0000 0.5000 0.7500 1 ]

ALEX_PBE

agm003941114

KSbBr

data_[K1Sb1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.5751] _cell_length_b [5.5751] _cell_length_c [3.6897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [KSbBr] _chemical_formula_sum '[K1 Sb1 Br1]' _cell_volume [99.3167] _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 0.6667 0.3333 0.0000 1 Sb Sb1 1 0.3333 0.6667 0.5000 1 Br Br2 1 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm001796586

ZrPSe2N

data_[Zr1P1Se2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2390] _cell_length_b [5.2390] _cell_length_c [3.8647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrPSe2N] _chemical_formula_sum '[Zr1 P1 Se2 N1]' _cell_volume [106.0741] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003417782

Er3Cd2Co

data_[Er12Cd8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [16.0936] _cell_length_b [5.1519] _cell_length_c [6.9852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Er3Cd2Co] _chemical_formula_sum '[Er12 Cd8 Co4]' _cell_volume [579.1620] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.1268 0.0000 0.0000 1 Er Er1 4 0.0000 0.4563 0.7500 1 Cd Cd2 8 0.1980 0.4992 0.2500 1 Co Co3 4 0.0000 0.0457 0.2500 1 ]

ALEX_PBE

agm005704460

SrMg11Hg

data_[Sr2Mg22Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9467] _cell_length_b [14.6630] _cell_length_c [7.8672] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1954] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrMg11Hg] _chemical_formula_sum '[Sr2 Mg22 Hg2]' _cell_volume [639.5855] _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 Mg Mg1 8 0.1048 0.3920 0.2215 1 Mg Mg2 8 0.1726 0.8238 0.3567 1 Mg Mg3 4 0.2500 0.2500 0.0000 1 Mg Mg4 2 0.0000 0.0000 0.5000 1 Hg Hg5 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm001563919

MnReNi2Pt

data_[Mn1Re1Ni2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5150] _cell_length_b [4.5150] _cell_length_c [4.7140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnReNi2Pt] _chemical_formula_sum '[Mn1 Re1 Ni2 Pt1]' _cell_volume [96.0954] _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 0.5000 0.5000 0.5000 1 Re Re1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]

OQMD

535367

Tb2EuPb

data_[Tb8Eu4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Eu 1.2000 1.8500 1.1985 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7772] _cell_length_b [7.7772] _cell_length_c [7.7772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb2EuPb] _chemical_formula_sum '[Tb8 Eu4 Pb4]' _cell_volume [470.3983] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2500 0.2500 0.2500 1 Eu Eu1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005012507

LiPmBRh2

data_[Li1Pm1B1Rh2] 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 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2290] _cell_length_b [4.2290] _cell_length_c [4.3009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiPmBRh2] _chemical_formula_sum '[Li1 Pm1 B1 Rh2]' _cell_volume [76.9189] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]

OQMD

302418

NpTe3

data_[Np2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5340] _cell_length_b [4.5340] _cell_length_c [10.9224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NpTe3] _chemical_formula_sum '[Np2 Te6]' _cell_volume [224.5388] _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 [ Np Np0 2 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.5000 0.2500 1 Te Te2 2 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm002951192

Zn2SbAu2

data_[Zn4Sb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7711] _cell_length_b [3.7711] _cell_length_c [12.8145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zn2SbAu2] _chemical_formula_sum '[Zn4 Sb2 Au4]' _cell_volume [182.2381] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.5000 0.2500 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.3914 1 ]

ALEX_PBE

agm005954399

Pm8Y3Er

data_[Pm16Y6Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.7799] _cell_length_b [8.7799] _cell_length_c [11.5387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Pm8Y3Er] _chemical_formula_sum '[Pm16 Y6 Er2]' _cell_volume [889.4774] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.1246 0.1246 0.7529 1 Pm Pm1 8 0.2469 0.2469 0.0064 1 Y Y2 4 0.0000 0.5000 0.2500 1 Y Y3 2 0.0000 0.0000 0.5000 1 Er Er4 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001248224

Mn2GaRh

data_[Mn2Ga1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6916] _cell_length_b [3.6916] _cell_length_c [3.9350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2GaRh] _chemical_formula_sum '[Mn2 Ga1 Rh1]' _cell_volume [53.6252] _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 0.0000 0.5000 0.0000 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm003184689

YZnTe2

data_[Y2Zn2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1951] _cell_length_b [4.0466] _cell_length_c [11.8079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [YZnTe2] _chemical_formula_sum '[Y2 Zn2 Te4]' _cell_volume [200.4484] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.4547 1 Zn Zn1 2 0.5000 0.0000 0.2579 1 Te Te2 2 0.0000 0.0000 0.7549 1 Te Te3 2 0.5000 0.0000 0.0325 1 ]

MP

mp-1265273

Be3Si3(SbO6)2

data_[Be12Si12Sb8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2812] _cell_length_b [8.2643] _cell_length_c [16.4737] _cell_angle_alpha [90.0000] _cell_angle_beta [119.2998] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Be3Si3(SbO6)2] _chemical_formula_sum '[Be12 Si12 Sb8 O48]' _cell_volume [983.1992] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0142 0.1636 0.0966 1 Be Be1 4 0.3076 0.1647 0.4207 1 Be Be2 4 0.3285 0.6515 0.2573 1 Si Si3 4 0.0236 0.7103 0.5935 1 Si Si4 4 0.3074 0.7171 0.9151 1 Si Si5 4 0.3263 0.2277 0.7594 1 Sb Sb6 4 0.3286 0.0526 0.0823 1 Sb Sb7 4 0.3531 0.0039 0.5923 1 O O8 4 0.0913 0.2356 0.0232 1 O O9 4 0.1125 0.5242 0.6112 1 O O10 4 0.1126 0.2414 0.6887 1 O O11 4 0.1282 0.2348 0.8752 1 O O12 4 0.2074 0.6634 0.4563 1 O O13 4 0.2083 0.6671 0.1408 1 O O14 4 0.2573 0.7369 0.8091 1 O O15 4 0.2783 0.5305 0.9509 1 O O16 4 0.3910 0.0401 0.7924 1 O O17 4 0.4148 0.1557 0.3574 1 O O18 4 0.4427 0.2063 0.2057 1 O O19 4 0.4599 0.2306 0.5256 1 ]

ALEX_PBE

agm005510602

SbPb2

data_[Sb4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.3799] _cell_length_b [6.3799] _cell_length_c [11.3486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SbPb2] _chemical_formula_sum '[Sb4 Pb8]' _cell_volume [400.0394] _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 [ Sb Sb0 4 0.3333 0.6667 0.0023 1 Pb Pb1 6 0.1686 0.3373 0.7500 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003625845

NaH2Rh

data_[Na3H6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0436] _cell_length_b [3.0436] _cell_length_c [14.8899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaH2Rh] _chemical_formula_sum '[Na3 H6 Rh3]' _cell_volume [119.4528] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 -0.0000 -0.0000 0.5000 1 H H1 6 0.0000 0.0000 0.7115 1 Rh Rh2 3 -0.0000 -0.0000 0.0000 1 ]

QE_TB

JQE-10278

Na2N

data_[Na2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.8896] _cell_length_b [3.8896] _cell_length_c [5.2918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Na2N] _chemical_formula_sum '[Na2 N1]' _cell_volume [69.3345] _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 2 0.3333 0.6667 0.0000 1 N N1 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002245424

TlVCu4

data_[Tl4V4Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0240] _cell_length_b [7.0240] _cell_length_c [7.0240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlVCu4] _chemical_formula_sum '[Tl4 V4 Cu16]' _cell_volume [346.5377] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.5000 1 V V1 4 0.2500 0.2500 0.7500 1 Cu Cu2 16 0.1243 0.3757 0.3757 1 ]

ALEX_PBE

agm006052500

Ac(Pm3Nd2)2

data_[Ac2Pm12Nd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.7559] _cell_length_b [6.7559] _cell_length_c [17.6925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Ac(Pm3Nd2)2] _chemical_formula_sum '[Ac2 Pm12 Nd8]' _cell_volume [807.5363] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Pm Pm1 8 0.1791 0.1791 0.3732 1 Pm Pm2 4 0.0000 0.5000 0.0000 1 Nd Nd3 8 0.1910 0.8090 0.8190 1 ]

ALEX_PBE

agm004953603

Pm2InCoO6

data_[Pm4In2Co2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4798] _cell_length_b [5.7467] _cell_length_c [9.5408] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3420] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Pm2InCoO6] _chemical_formula_sum '[Pm4 In2 Co2 O12]' _cell_volume [248.0741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2690 0.0630 0.2500 1 In In1 2 0.0000 0.0000 0.5000 1 Co Co2 2 0.5000 0.0000 0.0000 1 O O3 4 0.1575 0.0372 0.7647 1 O O4 4 0.2639 0.6882 0.5532 1 O O5 4 0.3761 0.2135 0.5590 1 ]

ALEX_PBE

agm002845465

Li2ZnGe

data_[Li8Zn4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.2556] _cell_length_b [7.2556] _cell_length_c [5.2643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Li2ZnGe] _chemical_formula_sum '[Li8 Zn4 Ge4]' _cell_volume [277.1322] _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 0.2467 0.2500 0.6250 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]

OQMD

828673

YbPrRu

data_[Yb4Pr4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Pr 1.1300 1.8500 1.0600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6895] _cell_length_b [6.6895] _cell_length_c [6.6895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbPrRu] _chemical_formula_sum '[Yb4 Pr4 Ru4]' _cell_volume [299.3509] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.2500 0.2500 0.7500 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm002187543

SmFeSi

data_[Sm4Fe4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1363] _cell_length_b [4.3461] _cell_length_c [6.6693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SmFeSi] _chemical_formula_sum '[Sm4 Fe4 Si4]' _cell_volume [206.8471] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0287 0.2500 0.3191 1 Fe Fe1 4 0.1423 0.7500 0.0672 1 Si Si2 4 0.1860 0.2500 0.8870 1 ]

ALEX_PBE

agm005161972

Pm2NdSm5Sc

data_[Pm8Nd4Sm20Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6521] _cell_length_b [20.2826] _cell_length_c [10.5032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pm2NdSm5Sc] _chemical_formula_sum '[Pm8 Nd4 Sm20 Sc4]' _cell_volume [1204.0739] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.3845 0.7352 1 Pm Pm1 4 0.0000 0.3851 0.3113 1 Nd Nd2 4 0.0000 0.0922 0.4625 1 Sm Sm3 4 0.0000 0.0154 0.7443 1 Sm Sm4 4 0.0000 0.1264 0.0184 1 Sm Sm5 4 0.0000 0.2056 0.7043 1 Sm Sm6 4 0.0000 0.2237 0.3202 1 Sm Sm7 4 0.0000 0.4850 0.0149 1 Sc Sc8 4 0.0000 0.3033 0.0129 1 ]

ALEX_PBE

agm004704048

U3Tl4MoO12

data_[U6Tl8Mo2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.6070] _cell_length_b [8.6070] _cell_length_c [8.6070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [U3Tl4MoO12] _chemical_formula_sum '[U6 Tl8 Mo2 O24]' _cell_volume [637.6092] _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 6 0.0000 0.0000 0.5000 1 Tl Tl1 8 0.2500 0.2500 0.2500 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0000 0.0000 0.2598 1 O O4 12 0.0000 0.2500 0.5000 1 ]

ALEX_PBE

agm002524840

Mg3SiBr

data_[Mg3Si1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1084] _cell_length_b [5.1084] _cell_length_c [5.1084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mg3SiBr] _chemical_formula_sum '[Mg3 Si1 Br1]' _cell_volume [133.3039] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003521350

Sc(MoO4)2

data_[Sc2Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8274] _cell_length_b [4.8274] _cell_length_c [10.3854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc(MoO4)2] _chemical_formula_sum '[Sc2 Mo4 O16]' _cell_volume [242.0236] _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 [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Mo Mo1 4 0.0000 0.5000 0.2500 1 O O2 16 0.2450 0.2450 0.3625 1 ]

ALEX_PBE

agm004354009

K2PbAu

data_[K8Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8716] _cell_length_b [7.8716] _cell_length_c [7.8716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [K2PbAu] _chemical_formula_sum '[K8 Pb4 Au4]' _cell_volume [487.7330] _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 K K1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]

ALEX_SCAN

agm003158070

CoMo2

data_[Co2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.6159] _cell_length_b [2.6159] _cell_length_c [11.7896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CoMo2] _chemical_formula_sum '[Co2 Mo4]' _cell_volume [80.6774] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.0000 1 Mo Mo1 4 0.0000 0.0000 0.3471 1 ]

ALEX_PBE

agm002504113

KRu3Au

data_[K1Ru3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6146] _cell_length_b [4.6146] _cell_length_c [4.6146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KRu3Au] _chemical_formula_sum '[K1 Ru3 Au1]' _cell_volume [98.2633] _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 0.0000 1 Ru Ru1 3 0.0000 0.0000 0.5000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm005586551

FeCu2F6

data_[Fe2Cu4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.8912] _cell_length_b [5.6657] _cell_length_c [8.6796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [FeCu2F6] _chemical_formula_sum '[Fe2 Cu4 F12]' _cell_volume [240.5285] _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 [ Fe Fe0 2 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.5000 0.3127 1 F F2 8 0.2373 0.1317 0.3391 1 F F3 4 0.1743 0.6802 0.5000 1 ]

ALEX_SCAN

agm002226514

La3(GaNi)4

data_[La6Ga8Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.3948] _cell_length_b [7.3948] _cell_length_c [7.3948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [La3(GaNi)4] _chemical_formula_sum '[La6 Ga8 Ni8]' _cell_volume [404.3668] _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 6 0.0000 0.0000 0.5000 1 Ga Ga1 8 0.1979 0.1979 0.1979 1 Ni Ni2 8 0.1200 0.8800 0.1200 1 ]

ALEX_PBE

agm001931811

KBi2Pt

data_[K3Bi6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3917] _cell_length_b [4.3917] _cell_length_c [23.3368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KBi2Pt] _chemical_formula_sum '[K3 Bi6 Pt3]' _cell_volume [389.7998] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 -0.0000 0.5000 1 Bi Bi1 6 0.0000 0.0000 0.2807 1 Pt Pt2 3 0.0000 0.0000 0.0000 1 ]

OQMD

766801

ScCoSnPd

data_[Sc4Co4Sn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4136] _cell_length_b [6.4136] _cell_length_c [6.4136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScCoSnPd] _chemical_formula_sum '[Sc4 Co4 Sn4 Pd4]' _cell_volume [263.8222] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.7500 1 Co Co1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004356474

Fe2CuRh

data_[Fe4Cu2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6737] _cell_length_b [2.7162] _cell_length_c [4.4134] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8551] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Fe2CuRh] _chemical_formula_sum '[Fe4 Cu2 Rh2]' _cell_volume [101.7616] _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 [ Fe Fe0 4 0.2484 0.5000 0.7410 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm004903806

Er2PuTlO8

data_[Er4Pu2Tl2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.8641] _cell_length_b [7.2404] _cell_length_c [7.1141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er2PuTlO8] _chemical_formula_sum '[Er4 Pu2 Tl2 O16]' _cell_volume [353.5627] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.5000 0.2512 1 Pu Pu1 2 0.0000 0.0000 0.0000 1 Tl Tl2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0000 0.1904 0.2080 1 O O4 4 0.1986 0.5000 0.5000 1 O O5 4 0.2058 0.5000 0.0000 1 ]

ALEX_PBE

agm003511202

Ce2Al7Pd

data_[Ce2Al7Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2368] _cell_length_b [4.2368] _cell_length_c [11.1153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ce2Al7Pd] _chemical_formula_sum '[Ce2 Al7 Pd1]' _cell_volume [199.5284] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.7483 1 Al Al1 2 0.0000 0.5000 0.1298 1 Al Al2 2 0.0000 0.5000 0.3568 1 Al Al3 1 0.0000 0.0000 0.5000 1 Al Al4 1 0.5000 0.5000 0.0000 1 Al Al5 1 0.5000 0.5000 0.5000 1 Pd Pd6 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004543286

Na2Hf2As2P

data_[Na4Hf4As4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8299] _cell_length_b [4.8299] _cell_length_c [15.1322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2Hf2As2P] _chemical_formula_sum '[Na4 Hf4 As4 P2]' _cell_volume [352.9974] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.1906 1 Hf Hf1 4 0.0000 0.5000 0.0000 1 As As2 4 0.0000 0.0000 0.3856 1 P P3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005716068

La5Ce3Te8

data_[La15Ce9Te24] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0838] _cell_length_b [9.0838] _cell_length_c [22.3788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La5Ce3Te8] _chemical_formula_sum '[La15 Ce9 Te24]' _cell_volume [1599.1979] _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 [ La La0 9 0.0000 0.5000 0.0000 1 La La1 3 -0.0000 -0.0000 0.5000 1 La La2 3 0.0000 0.0000 0.0000 1 Ce Ce3 9 0.0000 0.5000 0.5000 1 Te Te4 18 0.0025 0.5013 0.7512 1 Te Te5 6 0.0000 0.0000 0.2482 1 ]

ALEX_PBE

agm004373157

ScSb2Pt

data_[Sc1Sb2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6751] _cell_length_b [4.6751] _cell_length_c [3.8080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScSb2Pt] _chemical_formula_sum '[Sc1 Sb2 Pt1]' _cell_volume [83.2293] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm003788476

ZnCu2P

data_[Zn3Cu6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7167] _cell_length_b [2.7167] _cell_length_c [23.4431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZnCu2P] _chemical_formula_sum '[Zn3 Cu6 P3]' _cell_volume [149.8409] _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 [ Zn Zn0 3 0.0000 0.0000 0.0000 1 Cu Cu1 6 0.0000 0.0000 0.2467 1 P P2 3 -0.0000 -0.0000 0.5000 1 ]

OQMD

541793

RbDyRe2

data_[Rb4Dy4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1245] _cell_length_b [7.1245] _cell_length_c [7.1245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbDyRe2] _chemical_formula_sum '[Rb4 Dy4 Re8]' _cell_volume [361.6344] _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 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Re Re2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm005166232

Tb2PrSmTm5

data_[Tb8Pr4Sm4Tm20] 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 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.8042] _cell_length_b [8.8042] _cell_length_c [14.8694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Tb2PrSmTm5] _chemical_formula_sum '[Tb8 Pr4 Sm4 Tm20]' _cell_volume [1152.5773] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1145 0.3855 0.0000 1 Pr Pr1 4 0.0000 0.0000 0.2500 1 Sm Sm2 4 0.0000 0.5000 0.2500 1 Tm Tm3 16 0.2056 0.2944 0.3671 1 Tm Tm4 4 0.0000 0.0000 0.0000 1 ]

OQMD

805296

FeAgMoPb

data_[Fe4Ag4Mo4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5232] _cell_length_b [6.5232] _cell_length_c [6.5232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeAgMoPb] _chemical_formula_sum '[Fe4 Ag4 Mo4 Pb4]' _cell_volume [277.5799] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.2500 0.2500 0.7500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005127730

ErZr2Pa

data_[Er3Zr6Pa3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2579] _cell_length_b [3.2579] _cell_length_c [32.8397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ErZr2Pa] _chemical_formula_sum '[Er3 Zr6 Pa3]' _cell_volume [301.8518] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 0.0000 0.0000 0.6670 1 Zr Zr1 3 0.0000 0.0000 0.0854 1 Zr Zr2 3 0.0000 0.0000 0.2478 1 Pa Pa3 3 0.0000 0.0000 0.4998 1 ]

ALEX_PBE

agm004637276

Na3Hf2RhSe6

data_[Na6Hf4Rh2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7108] _cell_length_b [11.6057] _cell_length_c [7.3515] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7010] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Hf2RhSe6] _chemical_formula_sum '[Na6 Hf4 Rh2 Se12]' _cell_volume [545.4600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1644 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Hf Hf2 4 0.0000 0.3325 0.0000 1 Rh Rh3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2415 0.1685 0.2175 1 Se Se5 4 0.2347 0.5000 0.2171 1 ]

ALEX_PBE

agm003046237

BePdW

data_[Be4Pd4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7460] _cell_length_b [3.0311] _cell_length_c [9.1876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BePdW] _chemical_formula_sum '[Be4 Pd4 W4]' _cell_volume [160.0194] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.1366 0.2500 0.2331 1 Pd Pd1 4 0.1058 0.2500 0.6153 1 W W2 4 0.1318 0.2500 0.9257 1 ]

OQMD

524878

Cs2ErCo

data_[Cs8Er4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9235] _cell_length_b [8.9235] _cell_length_c [8.9235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2ErCo] _chemical_formula_sum '[Cs8 Er4 Co4]' _cell_volume [710.5724] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004412546

ZrCr2Mo

data_[Zr1Cr2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8343] _cell_length_b [4.2373] _cell_length_c [5.1635] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5061] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [ZrCr2Mo] _chemical_formula_sum '[Zr1 Cr2 Mo1]' _cell_volume [60.9724] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.2500 0.5000 0.7605 1 Cr Cr1 1 0.7528 0.5000 0.2470 1 Cr Cr2 1 0.9937 0.0000 0.0194 1 Mo Mo3 1 0.5035 0.0000 0.4731 1 ]

OQMD

1033185

NaBiTeW

data_[Na4Bi4Te4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0953] _cell_length_b [7.0953] _cell_length_c [7.0953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaBiTeW] _chemical_formula_sum '[Na4 Bi4 Te4 W4]' _cell_volume [357.2058] _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 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.0000 0.5000 1 W W3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm001438496

BaCaFeAs2

data_[Ba1Ca1Fe1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0023] _cell_length_b [5.0023] _cell_length_c [5.1043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaCaFeAs2] _chemical_formula_sum '[Ba1 Ca1 Fe1 As2]' _cell_volume [127.7237] _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 0.5000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 As As3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005513668

Ta2Ni

data_[Ta8Ni4] 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 [Pnma] _cell_length_a [5.4223] _cell_length_b [4.5303] _cell_length_c [7.7765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ta2Ni] _chemical_formula_sum '[Ta8 Ni4]' _cell_volume [191.0266] _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 0.0097 0.7500 0.2686 1 Ta Ta1 4 0.2043 0.7500 0.9168 1 Ni Ni2 4 0.2436 0.7500 0.5830 1 ]

ALEX_PBE

agm004077137

Ba2SrRe

data_[Ba4Sr2Re2] 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 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6591] _cell_length_b [5.6503] _cell_length_c [16.3795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba2SrRe] _chemical_formula_sum '[Ba4 Sr2 Re2]' _cell_volume [338.6441] _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 4 0.0000 0.0000 0.3431 1 Sr Sr1 2 0.0000 0.5000 0.5000 1 Re Re2 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm004518873

Ac2As4Ir3Pt

data_[Ac2As4Ir3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5055] _cell_length_b [4.5055] _cell_length_c [9.8991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2As4Ir3Pt] _chemical_formula_sum '[Ac2 As4 Ir3 Pt1]' _cell_volume [200.9463] _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 [ Ac Ac0 2 0.0000 0.5000 0.2462 1 As As1 2 0.0000 0.5000 0.6347 1 As As2 1 0.0000 0.0000 0.0000 1 As As3 1 0.5000 0.5000 0.0000 1 Ir Ir4 2 0.0000 0.5000 0.8880 1 Ir Ir5 1 0.5000 0.5000 0.5000 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm002284800

Li4Th3Bi4

data_[Li8Th6Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4411] _cell_length_b [8.1673] _cell_length_c [15.1698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li4Th3Bi4] _chemical_formula_sum '[Li8 Th6 Bi8]' _cell_volume [550.2388] _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 0.0000 0.1845 0.1741 1 Th Th1 4 0.0000 0.0000 0.3840 1 Th Th2 2 0.0000 0.5000 0.5000 1 Bi Bi3 4 0.0000 0.2856 0.0000 1 Bi Bi4 4 0.0000 0.5000 0.2791 1 ]

ALEX_PBE

agm001283528

Dy3N

data_[Dy6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2750] _cell_length_b [9.8209] _cell_length_c [5.9272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Dy3N] _chemical_formula_sum '[Dy6 N2]' _cell_volume [190.6390] _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 0.0000 0.3350 0.3770 1 Dy Dy1 2 0.0000 0.5000 0.8459 1 N N2 2 0.0000 0.0000 0.0668 1 ]

ALEX_PBE

agm001026969

AcPSe

data_[Ac4P4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1271] _cell_length_b [4.2375] _cell_length_c [8.4734] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7159] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcPSe] _chemical_formula_sum '[Ac4 P4 Se4]' _cell_volume [335.4185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0594 0.5000 0.2915 1 P P1 4 0.1115 0.0000 0.5956 1 Se Se2 4 0.1308 0.0000 0.0504 1 ]

ALEX_PBE

agm003536247

La8BiRh2

data_[La16Bi2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9391] _cell_length_b [14.3151] _cell_length_c [5.6752] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3210] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La8BiRh2] _chemical_formula_sum '[La16 Bi2 Rh4]' _cell_volume [706.6896] _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 0.2068 0.1226 0.5542 1 La La1 4 0.0000 0.2505 0.0000 1 La La2 4 0.0961 0.5000 0.8013 1 Bi Bi3 2 0.0000 0.0000 0.0000 1 Rh Rh4 4 0.0000 0.2854 0.5000 1 ]

ALEX_PBE

agm004640986

Ac6Ir2Au3S

data_[Ac12Ir4Au6S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6886] _cell_length_b [13.3086] _cell_length_c [7.7968] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9768] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6Ir2Au3S] _chemical_formula_sum '[Ac12 Ir4 Au6 S2]' _cell_volume [754.4446] _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 0.3266 0.7710 1 Ac Ac1 4 0.2286 0.5000 0.2221 1 Ir Ir2 4 0.0000 0.3328 0.0000 1 Au Au3 4 0.0000 0.1593 0.5000 1 Au Au4 2 0.0000 0.5000 0.5000 1 S S5 2 0.0000 0.0000 0.0000 1 ]