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	agm001570202	ZnCr2ReHg	data_[Zn1Cr2Re1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7500] _cell_length_b [4.7500] _cell_length_c [5.0277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnCr2ReHg] _chemical_formula_sum '[Zn1 Cr2 Re1 Hg1]' _cell_volume [113.4372] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Re Re2 1 0.0000 0.0000 0.5000 1 Hg Hg3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004708461	KLi4Tl3F12	data_[K3Li12Tl9F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [11.8731] _cell_length_b [11.8731] _cell_length_c [8.4617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [KLi4Tl3F12] _chemical_formula_sum '[K3 Li12 Tl9 F36]' _cell_volume [1033.0421] _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 0.0000 1 Li Li1 9 0.0000 0.4485 0.5000 1 Li Li2 3 0.0000 0.0000 0.5000 1 Tl Tl3 9 0.0000 0.5468 0.0000 1 F F4 18 0.0362 0.2128 0.1800 1 F F5 9 0.0000 0.6050 0.5000 1 F F6 9 0.0000 0.8460 0.5000 1 ]
ALEX_PBE	agm005759208	YHo2Ag	data_[Y4Ho8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8993] _cell_length_b [9.7344] _cell_length_c [6.7473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YHo2Ag] _chemical_formula_sum '[Y4 Ho8 Ag4]' _cell_volume [453.1547] _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 0.0045 0.7500 0.1061 1 Ho Ho1 8 0.2050 0.5502 0.7021 1 Ag Ag2 4 0.0689 0.2500 0.4674 1 ]
ALEX_PBE	agm004131014	Zr2CrPb	data_[Zr4Cr2Pb2] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2847] _cell_length_b [3.1695] _cell_length_c [5.4514] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0845] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr2CrPb] _chemical_formula_sum '[Zr4 Cr2 Pb2]' _cell_volume [176.3457] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2471 0.0000 0.2589 1 Cr Cr1 2 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm001669678	KScTe2F	data_[K1Sc1Te2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9430] _cell_length_b [5.9430] _cell_length_c [4.0354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KScTe2F] _chemical_formula_sum '[K1 Sc1 Te2 F1]' _cell_volume [142.5297] _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 Sc Sc1 1 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005168195	SrSmGe2Pt5	data_[Sr1Sm1Ge2Pt5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4652] _cell_length_b [4.4652] _cell_length_c [8.7409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrSmGe2Pt5] _chemical_formula_sum '[Sr1 Sm1 Ge2 Pt5]' _cell_volume [174.2734] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.5000 0.5000 0.1447 1 Pt Pt3 4 0.0000 0.5000 0.2621 1 Pt Pt4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001168190	Er3Tl5In12	data_[Er24Tl40In96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.8016] _cell_length_b [17.8016] _cell_length_c [17.8016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Er3Tl5In12] _chemical_formula_sum '[Er24 Tl40 In96]' _cell_volume [5641.2308] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 24 0.0000 0.2500 0.1250 1 Tl Tl1 24 0.0000 0.2500 0.3750 1 Tl Tl2 16 0.0000 0.0000 0.0000 1 In In3 96 0.0087 0.0772 0.6510 1 ]
ALEX_PBE	agm001405808	NpVCrOs	data_[Np4V4Cr4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3025] _cell_length_b [6.3025] _cell_length_c [6.3025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpVCrOs] _chemical_formula_sum '[Np4 V4 Cr4 Os4]' _cell_volume [250.3439] _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 [ Np Np0 4 0.2500 0.2500 0.2500 1 V V1 4 0.2500 0.2500 0.7500 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005441874	KNiTe4	data_[K4Ni4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.1379] _cell_length_b [9.1379] _cell_length_c [9.1379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KNiTe4] _chemical_formula_sum '[K4 Ni4 Te16]' _cell_volume [763.0140] _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 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Te Te2 16 0.1264 0.1264 0.6264 1 ]
ALEX_PBE	agm003016769	Cd2SeI2	data_[Cd4Se2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.8758] _cell_length_b [8.8758] _cell_length_c [4.5000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cd2SeI2] _chemical_formula_sum '[Cd4 Se2 I4]' _cell_volume [354.5080] _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 4 0.1076 0.6076 0.5000 1 Se Se1 2 0.0000 0.0000 0.0000 1 I I2 4 0.2430 0.2570 0.0000 1 ]
ALEX_PBE	agm001225112	Ti2NbSi	data_[Ti2Nb1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2405] _cell_length_b [4.2405] _cell_length_c [3.5249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2NbSi] _chemical_formula_sum '[Ti2 Nb1 Si1]' _cell_volume [63.3833] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.5000 1 Si Si2 1 0.5000 0.5000 0.5000 1 ]
MP	mp-505345	SrV2(P2O7)2	data_[Sr1V2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.8904] _cell_length_b [7.1924] _cell_length_c [8.0672] _cell_angle_alpha [89.4774] _cell_angle_beta [87.1438] _cell_angle_gamma [73.9918] _symmetry_Int_Tables_number [2] _chemical_formula_structural [SrV2(P2O7)2] _chemical_formula_sum '[Sr1 V2 P4 O14]' _cell_volume [272.4104] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 V V1 1 0.0000 0.0000 0.5000 1 V V2 1 0.5000 0.5000 0.0000 1 P P3 2 0.0176 0.3875 0.2487 1 P P4 2 0.3838 0.2229 0.7071 1 O O5 2 0.0800 0.2112 0.3580 1 O O6 2 0.1318 0.6538 0.9074 1 O O7 2 0.1789 0.0935 0.7107 1 O O8 2 0.2067 0.4388 0.6532 1 O O9 2 0.2838 0.4503 0.2024 1 O O10 2 0.3792 0.8318 0.4258 1 O O11 2 0.4835 0.2345 0.8860 1 ]
ALEX_PBE	agm004153077	CuP2Os	data_[Cu2P4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4995] _cell_length_b [3.0078] _cell_length_c [4.8881] _cell_angle_alpha [90.0000] _cell_angle_beta [97.7643] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CuP2Os] _chemical_formula_sum '[Cu2 P4 Os2]' _cell_volume [109.2497] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.5000 1 P P1 4 0.2295 0.0000 0.2366 1 Os Os2 2 0.0000 0.5000 0.0000 1 ]
QE_TB	JQE-793085	Ta2Al	data_[Ta4Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.5353] _cell_length_b [3.0641] _cell_length_c [3.6554] _cell_angle_alpha [90.0000] _cell_angle_beta [111.0010] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ta2Al] _chemical_formula_sum '[Ta4 Al2]' _cell_volume [99.7082] _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 [ Ta Ta0 2 0.0560 0.5000 0.5393 1 Ta Ta1 2 0.2264 0.0000 0.2095 1 Al Al2 2 0.4066 0.5000 0.9304 1 ]
ALEX_PBE	agm005972697	Pr2Ga2Se	data_[Pr6Ga6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2715] _cell_length_b [4.2715] _cell_length_c [23.6444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2Ga2Se] _chemical_formula_sum '[Pr6 Ga6 Se3]' _cell_volume [373.6136] _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 [ Pr Pr0 6 0.0000 0.0000 0.4084 1 Ga Ga1 6 0.0000 0.0000 0.1768 1 Se Se2 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm004183061	YCo2Ru	data_[Y2Co4Ru2] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0517] _cell_length_b [4.4186] _cell_length_c [8.7047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [YCo2Ru] _chemical_formula_sum '[Y2 Co4 Ru2]' _cell_volume [117.3783] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.2535 1 Co Co1 2 0.0000 0.0000 0.0270 1 Co Co2 2 0.0000 0.5000 0.7416 1 Ru Ru3 2 0.0000 0.0000 0.4779 1 ]
ALEX_PBE	agm003329386	Pa2(GaGe)3	data_[Pa2Ga3Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.3024] _cell_length_b [4.3857] _cell_length_c [8.3414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Pa2(GaGe)3] _chemical_formula_sum '[Pa2 Ga3 Ge3]' _cell_volume [157.3935] _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 [ Pa Pa0 2 0.0000 0.0000 0.2550 1 Ga Ga1 2 0.5000 0.5000 0.2467 1 Ga Ga2 1 0.0000 0.5000 0.0000 1 Ge Ge3 1 0.0000 0.5000 0.5000 1 Ge Ge4 1 0.5000 0.0000 0.0000 1 Ge Ge5 1 0.5000 0.0000 0.5000 1 ]
ALEX_SCAN	agm003260663	YAg3	data_[Y4Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5841] _cell_length_b [4.5841] _cell_length_c [14.9033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YAg3] _chemical_formula_sum '[Y4 Ag12]' _cell_volume [313.1776] _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 0.3705 1 Ag Ag1 4 0.0000 0.0000 0.1232 1 Ag Ag2 4 0.0000 0.5000 0.0000 1 Ag Ag3 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN	agm004349407	KBa2Mo	data_[K2Ba4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7397] _cell_length_b [5.2528] _cell_length_c [18.6511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [KBa2Mo] _chemical_formula_sum '[K2 Ba4 Mo2]' _cell_volume [366.3785] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.3354 1 Ba Ba1 2 0.0000 0.0000 0.9979 1 Ba Ba2 2 0.5000 0.0000 0.6570 1 Mo Mo3 2 0.5000 0.0000 0.5098 1 ]
MP	mp-675770	Nd3U2O10	data_[Nd6U4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0022] _cell_length_b [5.4937] _cell_length_c [8.5183] _cell_angle_alpha [90.0000] _cell_angle_beta [132.5292] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3U2O10] _chemical_formula_sum '[Nd6 U4 O20]' _cell_volume [413.9121] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1004 0.5000 0.9026 1 Nd Nd1 2 0.0000 0.0000 0.5000 1 U U2 4 0.1922 0.0000 0.2910 1 O O3 8 0.1074 0.2453 0.3894 1 O O4 8 0.2079 0.2625 0.7865 1 O O5 4 0.0000 0.2256 0.0000 1 ]
ALEX_PBE	agm001843624	LuHfAl	data_[Lu2Hf2Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2418] _cell_length_b [3.2418] _cell_length_c [12.6403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LuHfAl] _chemical_formula_sum '[Lu2 Hf2 Al2]' _cell_volume [132.8376] _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 [ Lu Lu0 2 0.0000 0.0000 0.0051 1 Hf Hf1 2 0.0000 0.0000 0.3222 1 Al Al2 2 0.0000 0.0000 0.6727 1 ]
ALEX_PBE	agm005024377	TbNdY3Th	data_[Tb2Nd2Y6Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.0209] _cell_length_b [5.0865] _cell_length_c [10.1636] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3078] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbNdY3Th] _chemical_formula_sum '[Tb2 Nd2 Y6 Th2]' _cell_volume [393.6699] _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 0.4993 0.7500 0.3714 1 Nd Nd1 2 0.1753 0.2500 0.7938 1 Y Y2 2 0.1700 0.7500 0.5435 1 Y Y3 2 0.1712 0.2500 0.2919 1 Y Y4 2 0.1754 0.7500 0.0436 1 Th Th5 2 0.4989 0.7500 0.8771 1 ]
ALEX_PBE	agm003030040	Zn(HgIr)2	data_[Zn2Hg4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5258] _cell_length_b [6.5258] _cell_length_c [4.3079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zn(HgIr)2] _chemical_formula_sum '[Zn2 Hg4 Ir4]' _cell_volume [183.4566] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.1713 0.6713 0.5000 1 Ir Ir2 4 0.1368 0.3632 0.0000 1 ]
ALEX_PBE	agm001608085	MgScCo2C	data_[Mg1Sc1Co2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8951] _cell_length_b [3.8951] _cell_length_c [4.3477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgScCo2C] _chemical_formula_sum '[Mg1 Sc1 Co2 C1]' _cell_volume [65.9629] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005081474	NpBiPdO6	data_[Np2Bi2Pd2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.4183] _cell_length_b [5.4183] _cell_length_c [10.3064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NpBiPdO6] _chemical_formula_sum '[Np2 Bi2 Pd2 O12]' _cell_volume [262.0424] _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 0.3333 0.6667 0.7500 1 Bi Bi1 2 0.0000 0.0000 0.0000 1 Pd Pd2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0051 0.3540 0.6375 1 ]
ALEX_PBE	agm005724554	DyTm2Ir	data_[Dy4Tm8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1969] _cell_length_b [9.1004] _cell_length_c [6.3500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [DyTm2Ir] _chemical_formula_sum '[Dy4 Tm8 Ir4]' _cell_volume [415.8971] _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 [ Dy Dy0 4 0.0329 0.2500 0.8724 1 Tm Tm1 8 0.1764 0.0623 0.3273 1 Ir Ir2 4 0.1163 0.7500 0.5465 1 ]
ALEX_PBE	agm001943161	Pa2SbSe	data_[Pa6Sb3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 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 [4.2613] _cell_length_b [4.2613] _cell_length_c [20.1535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pa2SbSe] _chemical_formula_sum '[Pa6 Sb3 Se3]' _cell_volume [316.9374] _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 [ Pa Pa0 6 0.0000 0.0000 0.2602 1 Sb Sb1 3 -0.0000 -0.0000 0.5000 1 Se Se2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001387902	NaLaTbHg	data_[Na4La4Tb4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7742] _cell_length_b [7.7742] _cell_length_c [7.7742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaLaTbHg] _chemical_formula_sum '[Na4 La4 Tb4 Hg4]' _cell_volume [469.8513] _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 La La1 4 0.0000 0.0000 0.0000 1 Tb Tb2 4 0.0000 0.0000 0.5000 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm001220444	AcPrNd2	data_[Ac1Pr1Nd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3225] _cell_length_b [5.3225] _cell_length_c [5.3030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcPrNd2] _chemical_formula_sum '[Ac1 Pr1 Nd2]' _cell_volume [150.2295] _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 0.5000 0.5000 0.5000 1 Pr Pr1 1 0.0000 0.0000 0.5000 1 Nd Nd2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005698068	Nd3(HoEr)4	data_[Nd6Ho8Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5307] _cell_length_b [11.1962] _cell_length_c [18.4197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd3(HoEr)4] _chemical_formula_sum '[Nd6 Ho8 Er8]' _cell_volume [728.1454] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.1099 1 Nd Nd1 2 0.0000 0.5000 0.0000 1 Ho Ho2 4 0.0000 0.2903 0.5000 1 Ho Ho3 4 0.0000 0.5000 0.2176 1 Er Er4 8 0.0000 0.2440 0.3278 1 ]
ALEX_PBE	agm004191697	Li2MgSc	data_[Li4Mg2Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.0587] _cell_length_b [3.2948] _cell_length_c [5.1323] _cell_angle_alpha [90.0000] _cell_angle_beta [116.2659] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li2MgSc] _chemical_formula_sum '[Li4 Mg2 Sc2]' _cell_volume [167.6947] _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 0.2615 0.0000 0.7559 1 Li Li1 2 0.4761 0.5000 0.9804 1 Mg Mg2 2 0.0202 0.5000 0.5242 1 Sc Sc3 2 0.2421 0.5000 0.2395 1 ]
ALEX_SCAN	agm003193451	La2Co3	data_[La2Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0480] _cell_length_b [4.0480] _cell_length_c [7.5988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [La2Co3] _chemical_formula_sum '[La2 Co3]' _cell_volume [107.8356] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.7281 1 Co Co1 2 0.3333 0.6667 0.0564 1 Co Co2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002541218	In3IN	data_[In3I1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0849] _cell_length_b [5.0849] _cell_length_c [5.0849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [In3IN] _chemical_formula_sum '[In3 I1 N1]' _cell_volume [131.4732] _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 [ In In0 3 0.0000 0.5000 0.5000 1 I I1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003179081	LiHgPb2	data_[Li1Hg1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.5651] _cell_length_b [4.3322] _cell_length_c [6.7761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiHgPb2] _chemical_formula_sum '[Li1 Hg1 Pb2]' _cell_volume [104.6536] _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 0.5000 0.5000 0.7249 1 Hg Hg1 1 0.0000 0.0000 0.5270 1 Pb Pb2 1 0.0000 0.0000 0.9890 1 Pb Pb3 1 0.5000 0.5000 0.2591 1 ]
ALEX_PBE	agm004740510	PrSm2TmTl2	data_[Pr2Sm4Tm2Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.1750] _cell_length_b [10.1629] _cell_length_c [6.9517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [PrSm2TmTl2] _chemical_formula_sum '[Pr2 Sm4 Tm2 Tl4]' _cell_volume [365.6127] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0457 0.9584 1 Sm Sm1 2 0.0000 0.3181 0.3368 1 Sm Sm2 2 0.5000 0.4523 0.0534 1 Tm Tm3 2 0.5000 0.1910 0.6753 1 Tl Tl4 2 0.0000 0.3612 0.7966 1 Tl Tl5 2 0.5000 0.1299 0.2251 1 ]
ALEX_PBE	agm001118118	PaTe2Br	data_[Pa1Te2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1676] _cell_length_b [4.1676] _cell_length_c [6.2910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PaTe2Br] _chemical_formula_sum '[Pa1 Te2 Br1]' _cell_volume [109.2662] _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 [ Pa Pa0 1 0.5000 0.5000 0.0000 1 Te Te1 2 0.0000 0.0000 0.2304 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003321473	Sm7(TmMg)2	data_[Sm14Tm4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9574] _cell_length_b [9.6078] _cell_length_c [8.4812] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8251] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm7(TmMg)2] _chemical_formula_sum '[Sm14 Tm4 Mg4]' _cell_volume [698.6566] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.2070 0.3189 0.1836 1 Sm Sm1 4 0.1445 0.0000 0.4187 1 Sm Sm2 2 0.0000 0.0000 0.0000 1 Tm Tm3 4 0.0000 0.3233 0.5000 1 Mg Mg4 4 0.1143 0.5000 0.8357 1 ]
ALEX_PBE	agm005934692	Pm5SbRh2	data_[Pm20Sb4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.9913] _cell_length_b [7.9913] _cell_length_c [13.5824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Pm5SbRh2] _chemical_formula_sum '[Pm20 Sb4 Rh8]' _cell_volume [867.3773] _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 16 0.1581 0.3419 0.6371 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.2500 1 Rh Rh3 8 0.1387 0.3613 0.0000 1 ]
OQMD	500226	PuBe2Pt	data_[Pu4Be8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1723] _cell_length_b [6.1723] _cell_length_c [6.1723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PuBe2Pt] _chemical_formula_sum '[Pu4 Be8 Pt4]' _cell_volume [235.1520] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.0000 1 Be Be1 8 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004961428	KPu(AgCl3)2	data_[K3Pu3Ag6Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.3148] _cell_length_b [7.3148] _cell_length_c [19.6985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [KPu(AgCl3)2] _chemical_formula_sum '[K3 Pu3 Ag6 Cl18]' _cell_volume [912.7952] _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 0.5061 1 Pu Pu1 3 0.0000 0.0000 0.0002 1 Ag Ag2 3 0.0000 0.0000 0.2033 1 Ag Ag3 3 0.0000 0.0000 0.7601 1 Cl Cl4 9 0.0160 0.6477 0.5918 1 Cl Cl5 9 0.0556 0.3708 0.7591 1 ]
OQMD	879570	CaSmSc	data_[Ca4Sm4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6323] _cell_length_b [7.6323] _cell_length_c [7.6323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaSmSc] _chemical_formula_sum '[Ca4 Sm4 Sc4]' _cell_volume [444.5987] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.2500 0.2500 0.7500 1 Sc Sc2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm003521482	Li(AuF4)2	data_[Li2Au4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I422] _cell_length_a [5.5697] _cell_length_b [5.5697] _cell_length_c [10.2091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [97] _chemical_formula_structural [Li(AuF4)2] _chemical_formula_sum '[Li2 Au4 F16]' _cell_volume [316.7047] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Au Au1 4 0.0000 0.5000 0.2500 1 F F2 16 0.1709 0.3125 0.3817 1 ]
ALEX_PBE	agm005621043	K3Na2Tl7	data_[K9Na6Tl21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.7371] _cell_length_b [6.7371] _cell_length_c [31.8046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3Na2Tl7] _chemical_formula_sum '[K9 Na6 Tl21]' _cell_volume [1250.1533] _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 6 0.0000 0.0000 0.1413 1 K K1 3 0.0000 0.0000 0.0000 1 Na Na2 6 0.0000 0.0000 0.3341 1 Tl Tl3 18 0.0059 0.5029 0.9163 1 Tl Tl4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm003574337	Y6Sn3H	data_[Y24Sn12H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.9918] _cell_length_b [14.2295] _cell_length_c [6.2482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Y6Sn3H] _chemical_formula_sum '[Y24 Sn12 H4]' _cell_volume [1066.1717] _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 8 0.1765 0.2121 0.7229 1 Y Y1 8 0.2204 0.0493 0.1517 1 Y Y2 4 0.0000 0.1995 0.2444 1 Y Y3 4 0.0000 0.4074 0.5142 1 Sn Sn4 8 0.1203 0.3858 0.0149 1 Sn Sn5 4 0.0000 0.0346 0.8658 1 H H6 4 0.0000 0.2492 0.5821 1 ]
ALEX_PBE	agm005912721	H4IO2	data_[H4I1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.9081] _cell_length_b [5.5616] _cell_length_c [7.8617] _cell_angle_alpha [78.7530] _cell_angle_beta [84.7934] _cell_angle_gamma [82.8780] _symmetry_Int_Tables_number [1] _chemical_formula_structural [H4IO2] _chemical_formula_sum '[H4 I1 O2]' _cell_volume [123.4589] _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 [ H H0 1 0.0798 0.3230 0.4749 1 H H1 1 0.1487 0.8273 0.4327 1 H H2 1 0.4416 0.1082 0.5459 1 H H3 1 0.4681 0.6228 0.5390 1 I I4 1 0.0181 0.5303 0.0060 1 O O5 1 0.3933 0.2900 0.5170 1 O O6 1 0.4504 0.7984 0.4845 1 ]
ALEX_SCAN	agm002526979	YMn3Re	data_[Y1Mn3Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4969] _cell_length_b [4.4969] _cell_length_c [4.4969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YMn3Re] _chemical_formula_sum '[Y1 Mn3 Re1]' _cell_volume [90.9342] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Mn Mn1 3 0.0000 0.0000 0.5000 1 Re Re2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004738980	PmDy2YHo2	data_[Pm2Dy4Y2Ho4] 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 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.5839] _cell_length_b [17.6320] _cell_length_c [3.3947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [PmDy2YHo2] _chemical_formula_sum '[Pm2 Dy4 Y2 Ho4]' _cell_volume [394.0820] _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 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.2292 0.3499 0.5000 1 Y Y2 2 0.0000 0.5000 0.0000 1 Ho Ho3 4 0.2320 0.1823 0.0000 1 ]
ALEX_SCAN	agm001688378	LaInPCl2	data_[La1In1P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4412] _cell_length_b [5.4412] _cell_length_c [5.5607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaInPCl2] _chemical_formula_sum '[La1 In1 P1 Cl2]' _cell_volume [164.6361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 P P2 1 0.5000 0.5000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm003499286	Ni(GeTe3)2	data_[Ni4Ge8Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.0801] _cell_length_b [11.6555] _cell_length_c [7.0107] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1545] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ni(GeTe3)2] _chemical_formula_sum '[Ni4 Ge8 Te24]' _cell_volume [1052.0720] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.0916 0.7500 1 Ge Ge1 8 0.1886 0.4164 0.8286 1 Te Te2 8 0.0980 0.0797 0.1049 1 Te Te3 8 0.1088 0.3907 0.1496 1 Te Te4 8 0.1289 0.2293 0.6216 1 ]
ALEX_PBE	agm004648425	Ba3Th2PaAs6	data_[Ba6Th4Pa2As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5989] _cell_length_b [13.1600] _cell_length_c [7.9399] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6102] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba3Th2PaAs6] _chemical_formula_sum '[Ba6 Th4 Pa2 As12]' _cell_volume [752.4780] _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 0.1687 0.5000 1 Ba Ba1 2 0.0000 0.5000 0.5000 1 Th Th2 4 0.0000 0.3337 0.0000 1 Pa Pa3 2 0.0000 0.0000 0.0000 1 As As4 8 0.2304 0.1613 0.2078 1 As As5 4 0.2475 0.5000 0.2088 1 ]
ALEX_PBE	agm002017328	ZrScSe	data_[Zr1Sc1Se1] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.5565] _cell_length_b [3.5565] _cell_length_c [6.0810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ZrScSe] _chemical_formula_sum '[Zr1 Sc1 Se1]' _cell_volume [66.6099] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.1847 1 Sc Sc1 1 0.6667 0.3333 0.7821 1 Se Se2 1 0.3333 0.6667 0.4826 1 ]
OQMD	1738549	Li5OsO5	data_[Li10Os2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7260] _cell_length_b [3.8316] _cell_length_c [5.8088] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3521] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li5OsO5] _chemical_formula_sum '[Li10 Os2 O10]' _cell_volume [205.4623] _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 4 0.1956 0.5000 0.8577 1 Li Li1 4 0.2123 0.5000 0.3484 1 Li Li2 2 0.0000 0.0000 0.5000 1 Os Os3 2 0.0000 0.0000 0.0000 1 O O4 4 0.1465 0.0000 0.8232 1 O O5 4 0.1541 0.0000 0.3218 1 O O6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm004971902	LiPu(AgBr3)2	data_[Li2Pu2Ag4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2567] _cell_length_b [7.2404] _cell_length_c [13.0840] _cell_angle_alpha [90.0000] _cell_angle_beta [122.9870] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiPu(AgBr3)2] _chemical_formula_sum '[Li2 Pu2 Ag4 Br12]' _cell_volume [576.6351] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.5000 0.0000 0.5000 1 Ag Ag2 4 0.2623 0.5238 0.2450 1 Br Br3 4 0.0928 0.6788 0.9331 1 Br Br4 4 0.2544 0.1638 0.9271 1 Br Br5 4 0.3689 0.6048 0.7521 1 ]
ALEX_PBE	agm004091172	AlCo2	data_[Al1Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8810] _cell_length_b [3.8810] _cell_length_c [2.7635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlCo2] _chemical_formula_sum '[Al1 Co2]' _cell_volume [41.6233] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Co Co1 2 0.0000 0.5000 0.5000 1 ]
OQMD	799092	ZrScFePb	data_[Zr4Sc4Fe4Pb4] 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 Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6908] _cell_length_b [6.6908] _cell_length_c [6.6908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrScFePb] _chemical_formula_sum '[Zr4 Sc4 Fe4 Pb4]' _cell_volume [299.5255] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.2500 0.2500 0.7500 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004692102	K3PuTh3Se8	data_[K9Pu3Th9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5489] _cell_length_b [8.5489] _cell_length_c [23.4959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3PuTh3Se8] _chemical_formula_sum '[K9 Pu3 Th9 Se24]' _cell_volume [1487.1189] _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 9 0.0000 0.5000 0.5000 1 Pu Pu1 3 -0.0000 -0.0000 0.0000 1 Th Th2 9 0.0000 0.5000 0.0000 1 Se Se3 18 0.0043 0.5022 0.2644 1 Se Se4 6 0.0000 0.0000 0.2616 1 ]
ALEX_PBE	agm002905416	Ba2ZnSb	data_[Ba8Zn4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.1031] _cell_length_b [9.1031] _cell_length_c [8.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2ZnSb] _chemical_formula_sum '[Ba8 Zn4 Sb4]' _cell_volume [691.9422] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2488 0.2500 0.1250 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003860320	CaCrCl2	data_[Ca3Cr3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8253] _cell_length_b [3.8253] _cell_length_c [27.5901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaCrCl2] _chemical_formula_sum '[Ca3 Cr3 Cl6]' _cell_volume [349.6338] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.2555 1 Cr Cr1 3 0.0000 0.0000 0.4882 1 Cl Cl2 3 0.0000 0.0000 0.7775 1 Cl Cl3 3 0.0000 0.0000 0.9788 1 ]
ALEX_PBE	agm002465352	Cs3ZnCu	data_[Cs3Zn1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [7.0141] _cell_length_b [7.0141] _cell_length_c [7.0141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cs3ZnCu] _chemical_formula_sum '[Cs3 Zn1 Cu1]' _cell_volume [345.0714] _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 [ Cs Cs0 3 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm005466254	CaAsW4	data_[Ca4As4W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6874] _cell_length_b [7.6874] _cell_length_c [7.6874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaAsW4] _chemical_formula_sum '[Ca4 As4 W16]' _cell_volume [454.2908] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 As As1 4 0.2500 0.2500 0.2500 1 W W2 16 0.1255 0.1255 0.6255 1 ]
OQMD	918536	LaNbAu	data_[La4Nb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6668] _cell_length_b [6.6668] _cell_length_c [6.6668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaNbAu] _chemical_formula_sum '[La4 Nb4 Au4]' _cell_volume [296.3133] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.2500 0.2500 0.7500 1 ]
OQMD	1345776	Na4SnO4	data_[Na8Sn2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1c] _cell_length_a [6.5438] _cell_length_b [6.5438] _cell_length_c [5.7446] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [114] _chemical_formula_structural [Na4SnO4] _chemical_formula_sum '[Na8 Sn2 O8]' _cell_volume [245.9911] _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 8 0.0754 0.3028 0.4605 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 O O2 8 0.0925 0.7631 0.8100 1 ]
ALEX_PBE	agm003338380	Ce4Hg3Ru2	data_[Ce8Hg6Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8711] _cell_length_b [5.1005] _cell_length_c [5.9734] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5809] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce4Hg3Ru2] _chemical_formula_sum '[Ce8 Hg6 Ru4]' _cell_volume [443.8537] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0599 0.5000 0.8227 1 Ce Ce1 4 0.2241 0.0000 0.6890 1 Hg Hg2 4 0.1200 0.0000 0.1391 1 Hg Hg3 2 0.0000 0.0000 0.5000 1 Ru Ru4 4 0.1302 0.5000 0.4093 1 ]
OQMD	828409	EuSbAs	data_[Eu4Sb4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1307] _cell_length_b [7.1307] _cell_length_c [7.1307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuSbAs] _chemical_formula_sum '[Eu4 Sb4 As4]' _cell_volume [362.5760] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.2500 0.2500 0.7500 1 Sb Sb1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 ]
OQMD	681183	KCeO3	data_[K1Ce1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4364] _cell_length_b [3.4364] _cell_length_c [6.9790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KCeO3] _chemical_formula_sum '[K1 Ce1 O3]' _cell_volume [82.4161] _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 0.4436 1 Ce Ce1 1 0.0000 0.0000 0.9587 1 O O2 2 0.0000 0.5000 0.7103 1 O O3 1 0.5000 0.5000 0.0772 1 ]
ALEX_SCAN	agm002163798	PrWN3	data_[Pr6W6N18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.6291] _cell_length_b [5.6291] _cell_length_c [13.5192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [PrWN3] _chemical_formula_sum '[Pr6 W6 N18]' _cell_volume [370.9829] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.0000 0.2500 1 W W1 6 0.0000 0.0000 0.0000 1 N N2 18 0.0000 0.4417 0.2500 1 ]
ALEX_PBE	agm005853011	Mg2CdAu9	data_[Mg2Cd1Au9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1656] _cell_length_b [4.1656] _cell_length_c [12.5304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2CdAu9] _chemical_formula_sum '[Mg2 Cd1 Au9]' _cell_volume [217.4275] _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 0.0000 0.0000 0.3344 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.5000 0.1725 1 Au Au3 2 0.0000 0.5000 0.5000 1 Au Au4 2 0.5000 0.5000 0.3363 1 Au Au5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm005880491	Th4TlSb	data_[Th8Tl2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mcc] _cell_length_a [7.6349] _cell_length_b [7.6349] _cell_length_c [6.4143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [124] _chemical_formula_structural [Th4TlSb] _chemical_formula_sum '[Th8 Tl2 Sb2]' _cell_volume [373.9025] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.1567 0.3473 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.2500 1 Sb Sb2 2 0.5000 0.5000 0.2500 1 ]
ALEX_PBE	agm005521740	Re3Hg	data_[Re12Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6768] _cell_length_b [5.6768] _cell_length_c [9.1786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Re3Hg] _chemical_formula_sum '[Re12 Hg4]' _cell_volume [256.1644] _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 [ Re Re0 6 0.0000 0.5000 0.0000 1 Re Re1 6 0.1762 0.3524 0.2500 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 Hg Hg3 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE	agm005558977	Sm2Tl2Hg3	data_[Sm6Tl6Hg9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1525] _cell_length_b [5.1525] _cell_length_c [24.1632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2Tl2Hg3] _chemical_formula_sum '[Sm6 Tl6 Hg9]' _cell_volume [555.5542] _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 [ Sm Sm0 6 0.0000 0.0000 0.0815 1 Tl Tl1 6 0.0000 0.0000 0.3515 1 Hg Hg2 6 0.0000 0.0000 0.2112 1 Hg Hg3 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001290449	BaCaHgGe	data_[Ba4Ca4Hg4Ge4] 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 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8963] _cell_length_b [7.8963] _cell_length_c [7.8963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCaHgGe] _chemical_formula_sum '[Ba4 Ca4 Hg4 Ge4]' _cell_volume [492.3489] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004594367	Er6SnGe2Se3	data_[Er12Sn2Ge4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.0842] _cell_length_b [4.1111] _cell_length_c [8.3430] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4420] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er6SnGe2Se3] _chemical_formula_sum '[Er12 Sn2 Ge4 Se6]' _cell_volume [603.2815] _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 0.0041 0.0000 0.2600 1 Er Er1 4 0.1699 0.5000 0.0979 1 Er Er2 4 0.1715 0.5000 0.5751 1 Sn Sn3 2 0.0000 0.5000 0.0000 1 Ge Ge4 4 0.1666 0.0000 0.3343 1 Se Se5 4 0.1658 0.0000 0.8322 1 Se Se6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm001917836	BaInGaAu	data_[Ba4In4Ga4Au4] 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 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5334] _cell_length_b [7.5334] _cell_length_c [7.5334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaInGaAu] _chemical_formula_sum '[Ba4 In4 Ga4 Au4]' _cell_volume [427.5357] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm002300244	Dy3PbO	data_[Dy3Pb1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8124] _cell_length_b [4.8124] _cell_length_c [4.8124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Dy3PbO] _chemical_formula_sum '[Dy3 Pb1 O1]' _cell_volume [111.4540] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.5000 0.5000 1 Pb Pb1 1 0.0000 0.0000 0.0000 1 O O2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003599780	NaPdPt	data_[Na4Pd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.4638] _cell_length_b [4.1953] _cell_length_c [5.8360] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3504] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaPdPt] _chemical_formula_sum '[Na4 Pd4 Pt4]' _cell_volume [203.8533] _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 0.1687 0.5000 0.5724 1 Pd Pd1 4 0.0093 0.0000 0.7730 1 Pt Pt2 4 0.1607 0.5000 0.0600 1 ]
ALEX_PBE	agm002936835	Hf(CuNi)2	data_[Hf2Cu4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4631] _cell_length_b [3.4631] _cell_length_c [11.5473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf(CuNi)2] _chemical_formula_sum '[Hf2 Cu4 Ni4]' _cell_volume [138.4866] _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 [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.3990 1 ]
ALEX_PBE	agm005494203	AuC	data_[Au4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.1543] _cell_length_b [5.1543] _cell_length_c [5.3408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [AuC] _chemical_formula_sum '[Au4 C4]' _cell_volume [122.8767] _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 [ Au Au0 2 0.0000 0.0000 0.2500 1 Au Au1 2 0.3333 0.6667 0.7500 1 C C2 4 0.3333 0.6667 0.1311 1 ]
OQMD	516545	AgPbAu2	data_[Ag4Pb4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8352] _cell_length_b [6.8352] _cell_length_c [6.8352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgPbAu2] _chemical_formula_sum '[Ag4 Pb4 Au8]' _cell_volume [319.3363] _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 [ Ag Ag0 4 0.0000 0.0000 0.5000 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm002530772	TlSnMo3	data_[Tl1Sn1Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9348] _cell_length_b [4.9348] _cell_length_c [4.9348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlSnMo3] _chemical_formula_sum '[Tl1 Sn1 Mo3]' _cell_volume [120.1728] _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 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Mo Mo2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm005836165	Mn(CuPt2)2	data_[Mn4Cu8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.3584] _cell_length_b [8.2181] _cell_length_c [10.5164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Mn(CuPt2)2] _chemical_formula_sum '[Mn4 Cu8 Pt16]' _cell_volume [463.0976] _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 [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Cu Cu1 8 0.0000 0.0000 0.3688 1 Pt Pt2 8 0.2500 0.2500 0.0000 1 Pt Pt3 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004930291	Ho2NiHRh6	data_[Ho6Ni3H3Rh18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 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 [5.5168] _cell_length_b [5.5168] _cell_length_c [17.7599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho2NiHRh6] _chemical_formula_sum '[Ho6 Ni3 H3 Rh18]' _cell_volume [468.1008] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 6 0.0000 0.0000 0.2856 1 Ni Ni1 3 0.0000 0.0000 0.0000 1 H H2 3 -0.0000 -0.0000 0.5000 1 Rh Rh3 18 0.0070 0.5035 0.7729 1 ]
ALEX_PBE	agm002071740	CsSbH2I	data_[Cs2Sb2H4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [15.3083] _cell_length_b [3.7882] _cell_length_c [5.7700] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0847] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CsSbH2I] _chemical_formula_sum '[Cs2 Sb2 H4 I2]' _cell_volume [316.2164] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0004 0.5000 0.0862 1 Sb Sb1 2 0.1779 0.0000 0.7059 1 H H2 2 0.1351 0.0000 0.9523 1 H H3 2 0.2887 0.0000 0.9151 1 I I4 2 0.3934 0.5000 0.4920 1 ]
ALEX_PBE	agm001181310	NdHo4Tm	data_[Nd4Ho16Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.2699] _cell_length_b [9.2699] _cell_length_c [9.2699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdHo4Tm] _chemical_formula_sum '[Nd4 Ho16 Tm4]' _cell_volume [796.5676] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.2500 1 Ho Ho1 16 0.1252 0.1252 0.6252 1 Tm Tm2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004981643	LaPr6Sm2Ho	data_[La4Pr24Sm8Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3727] _cell_length_b [15.4713] _cell_length_c [9.9245] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9493] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LaPr6Sm2Ho] _chemical_formula_sum '[La4 Pr24 Sm8 Ho4]' _cell_volume [1425.3008] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0228 0.7500 1 Pr Pr1 8 0.0666 0.1835 0.4455 1 Pr Pr2 8 0.0978 0.3950 0.6183 1 Pr Pr3 8 0.2114 0.2230 0.8133 1 Sm Sm4 8 0.2471 0.0491 0.0460 1 Ho Ho5 4 0.0000 0.4090 0.2500 1 ]
ALEX_PBE	agm004977376	Dy6YErSc2	data_[Dy24Y4Er4Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.8978] _cell_length_b [14.7880] _cell_length_c [9.3356] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8398] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Dy6YErSc2] _chemical_formula_sum '[Dy24 Y4 Er4 Sc8]' _cell_volume [1219.6378] _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 [ Dy Dy0 8 0.0608 0.1828 0.4464 1 Dy Dy1 8 0.1017 0.3963 0.6177 1 Dy Dy2 8 0.2099 0.2277 0.8178 1 Y Y3 4 0.0000 0.0252 0.7500 1 Er Er4 4 0.0000 0.4086 0.2500 1 Sc Sc5 8 0.2479 0.4450 0.9539 1 ]
ALEX_PBE	agm005199820	TbSmPS	data_[Tb3Sm3P3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0179] _cell_length_b [4.0179] _cell_length_c [19.7926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbSmPS] _chemical_formula_sum '[Tb3 Sm3 P3 S3]' _cell_volume [276.7157] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.8031 1 Sm Sm1 3 0.0000 0.0000 0.3088 1 P P2 3 0.0000 0.0000 0.0578 1 S S3 3 0.0000 0.0000 0.5539 1 ]
OQMD	517681	SrNp2Ta	data_[Sr4Np8Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Np 1.3600 1.7500 1.0000 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3761] _cell_length_b [7.3761] _cell_length_c [7.3761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrNp2Ta] _chemical_formula_sum '[Sr4 Np8 Ta4]' _cell_volume [401.3052] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Np Np1 8 0.2500 0.2500 0.2500 1 Ta Ta2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004568052	Ca2H(Pd2Au)2	data_[Ca4H2Pd8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.9312] _cell_length_b [5.9312] _cell_length_c [8.4073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2H(Pd2Au)2] _chemical_formula_sum '[Ca4 H2 Pd8 Au4]' _cell_volume [295.7606] _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 0.2699 1 Pd Pd1 8 0.2404 0.2404 0.0000 1 H H2 2 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN	agm004044169	MgRuAu2	data_[Mg1Ru1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3047] _cell_length_b [3.3047] _cell_length_c [5.8916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgRuAu2] _chemical_formula_sum '[Mg1 Ru1 Au2]' _cell_volume [64.3419] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.5021 1 Ru Ru1 1 0.5000 0.5000 0.7550 1 Au Au2 1 0.0000 0.0000 0.9845 1 Au Au3 1 0.5000 0.5000 0.2584 1 ]
ALEX_PBE	agm003688415	Dy12Ag6Ru	data_[Dy36Ag18Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.5848] _cell_length_b [11.5848] _cell_length_c [13.3158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Dy12Ag6Ru] _chemical_formula_sum '[Dy36 Ag18 Ru3]' _cell_volume [1547.6587] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 18 0.0285 0.8411 0.8654 1 Dy Dy1 18 0.0470 0.1970 0.3956 1 Ag Ag2 18 0.0072 0.6017 0.7310 1 Ru Ru3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001217198	Nd2EuHg	data_[Nd2Eu1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0438] _cell_length_b [5.0438] _cell_length_c [4.8578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd2EuHg] _chemical_formula_sum '[Nd2 Eu1 Hg1]' _cell_volume [123.5840] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.0000 1 Eu Eu1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004555893	La2Sm2HoTm2	data_[La4Sm4Ho2Tm4] 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 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4386] _cell_length_b [5.1174] _cell_length_c [8.0459] _cell_angle_alpha [90.0000] _cell_angle_beta [98.3809] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Sm2HoTm2] _chemical_formula_sum '[La4 Sm4 Ho2 Tm4]' _cell_volume [465.9483] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1432 0.0000 0.4270 1 Sm Sm1 4 0.0705 0.5000 0.7216 1 Ho Ho2 2 0.0000 0.0000 0.0000 1 Tm Tm3 4 0.2160 0.5000 0.1373 1 ]
ALEX_PBE	agm005834382	Nb5MoRu2	data_[Nb10Mo2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.4521] _cell_length_b [6.4521] _cell_length_c [6.4265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nb5MoRu2] _chemical_formula_sum '[Nb10 Mo2 Ru4]' _cell_volume [267.5333] _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 [ Nb Nb0 8 0.2500 0.2500 0.2500 1 Nb Nb1 2 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm003428183	Ba2MgHg3	data_[Ba16Mg8Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [8.5155] _cell_length_b [10.3780] _cell_length_c [18.1363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Ba2MgHg3] _chemical_formula_sum '[Ba16 Mg8 Hg24]' _cell_volume [1602.7597] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2398 0.0000 0.0000 1 Ba Ba1 8 0.2500 0.2500 0.2500 1 Mg Mg2 8 0.0000 0.0000 0.3342 1 Hg Hg3 16 0.0000 0.2419 0.4148 1 Hg Hg4 8 0.0000 0.0000 0.1717 1 ]
ALEX_PBE	agm001395292	TmMgHgPd	data_[Tm4Mg4Hg4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9066] _cell_length_b [6.9066] _cell_length_c [6.9066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmMgHgPd] _chemical_formula_sum '[Tm4 Mg4 Hg4 Pd4]' _cell_volume [329.4558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN	agm003870502	Al2Hg	data_[Al2Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8914] _cell_length_b [3.8914] _cell_length_c [4.1054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al2Hg] _chemical_formula_sum '[Al2 Hg1]' _cell_volume [62.1673] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.5000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm004097766	Li2CrCo	data_[Li4Cr2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.7456] _cell_length_b [9.0471] _cell_length_c [2.3737] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0010] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2CrCo] _chemical_formula_sum '[Li4 Cr2 Co2]' _cell_volume [91.5964] _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 4 0.2500 0.2500 0.0000 1 Cr Cr1 2 0.0000 0.5000 0.5000 1 Co Co2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004206600	TaFe2Hg	data_[Ta3Fe6Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9210] _cell_length_b [2.9210] _cell_length_c [26.1467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TaFe2Hg] _chemical_formula_sum '[Ta3 Fe6 Hg3]' _cell_volume [193.2010] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 3 0.0000 0.0000 0.2601 1 Fe Fe1 3 0.0000 0.0000 0.0062 1 Fe Fe2 3 0.0000 0.0000 0.7396 1 Hg Hg3 3 0.0000 0.0000 0.4941 1 ]
ALEX_PBE	agm003801499	Ta2BeAl	data_[Ta2Be1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8172] _cell_length_b [2.8172] _cell_length_c [7.6430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2BeAl] _chemical_formula_sum '[Ta2 Be1 Al1]' _cell_volume [60.6601] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.2794 1 Be Be1 1 0.5000 0.5000 0.5000 1 Al Al2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm001458211	NaNiSbCl2	data_[Na1Ni1Sb1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2869] _cell_length_b [5.2869] _cell_length_c [6.3914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaNiSbCl2] _chemical_formula_sum '[Na1 Ni1 Sb1 Cl2]' _cell_volume [178.6515] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm001570202

ZnCr2ReHg

data_[Zn1Cr2Re1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7500] _cell_length_b [4.7500] _cell_length_c [5.0277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnCr2ReHg] _chemical_formula_sum '[Zn1 Cr2 Re1 Hg1]' _cell_volume [113.4372] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Re Re2 1 0.0000 0.0000 0.5000 1 Hg Hg3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004708461

KLi4Tl3F12

data_[K3Li12Tl9F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [11.8731] _cell_length_b [11.8731] _cell_length_c [8.4617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [KLi4Tl3F12] _chemical_formula_sum '[K3 Li12 Tl9 F36]' _cell_volume [1033.0421] _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 0.0000 1 Li Li1 9 0.0000 0.4485 0.5000 1 Li Li2 3 0.0000 0.0000 0.5000 1 Tl Tl3 9 0.0000 0.5468 0.0000 1 F F4 18 0.0362 0.2128 0.1800 1 F F5 9 0.0000 0.6050 0.5000 1 F F6 9 0.0000 0.8460 0.5000 1 ]

ALEX_PBE

agm005759208

YHo2Ag

data_[Y4Ho8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8993] _cell_length_b [9.7344] _cell_length_c [6.7473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YHo2Ag] _chemical_formula_sum '[Y4 Ho8 Ag4]' _cell_volume [453.1547] _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 0.0045 0.7500 0.1061 1 Ho Ho1 8 0.2050 0.5502 0.7021 1 Ag Ag2 4 0.0689 0.2500 0.4674 1 ]

ALEX_PBE

agm004131014

Zr2CrPb

data_[Zr4Cr2Pb2] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2847] _cell_length_b [3.1695] _cell_length_c [5.4514] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0845] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr2CrPb] _chemical_formula_sum '[Zr4 Cr2 Pb2]' _cell_volume [176.3457] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2471 0.0000 0.2589 1 Cr Cr1 2 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm001669678

KScTe2F

data_[K1Sc1Te2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9430] _cell_length_b [5.9430] _cell_length_c [4.0354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KScTe2F] _chemical_formula_sum '[K1 Sc1 Te2 F1]' _cell_volume [142.5297] _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 Sc Sc1 1 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005168195

SrSmGe2Pt5

data_[Sr1Sm1Ge2Pt5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4652] _cell_length_b [4.4652] _cell_length_c [8.7409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrSmGe2Pt5] _chemical_formula_sum '[Sr1 Sm1 Ge2 Pt5]' _cell_volume [174.2734] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.5000 0.5000 0.1447 1 Pt Pt3 4 0.0000 0.5000 0.2621 1 Pt Pt4 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001168190

Er3Tl5In12

data_[Er24Tl40In96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.8016] _cell_length_b [17.8016] _cell_length_c [17.8016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Er3Tl5In12] _chemical_formula_sum '[Er24 Tl40 In96]' _cell_volume [5641.2308] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 24 0.0000 0.2500 0.1250 1 Tl Tl1 24 0.0000 0.2500 0.3750 1 Tl Tl2 16 0.0000 0.0000 0.0000 1 In In3 96 0.0087 0.0772 0.6510 1 ]

ALEX_PBE

agm001405808

NpVCrOs

data_[Np4V4Cr4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3025] _cell_length_b [6.3025] _cell_length_c [6.3025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpVCrOs] _chemical_formula_sum '[Np4 V4 Cr4 Os4]' _cell_volume [250.3439] _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 [ Np Np0 4 0.2500 0.2500 0.2500 1 V V1 4 0.2500 0.2500 0.7500 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005441874

KNiTe4

data_[K4Ni4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.1379] _cell_length_b [9.1379] _cell_length_c [9.1379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KNiTe4] _chemical_formula_sum '[K4 Ni4 Te16]' _cell_volume [763.0140] _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 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Te Te2 16 0.1264 0.1264 0.6264 1 ]

ALEX_PBE

agm003016769

Cd2SeI2

data_[Cd4Se2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.8758] _cell_length_b [8.8758] _cell_length_c [4.5000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cd2SeI2] _chemical_formula_sum '[Cd4 Se2 I4]' _cell_volume [354.5080] _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 4 0.1076 0.6076 0.5000 1 Se Se1 2 0.0000 0.0000 0.0000 1 I I2 4 0.2430 0.2570 0.0000 1 ]

ALEX_PBE

agm001225112

Ti2NbSi

data_[Ti2Nb1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2405] _cell_length_b [4.2405] _cell_length_c [3.5249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2NbSi] _chemical_formula_sum '[Ti2 Nb1 Si1]' _cell_volume [63.3833] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.5000 1 Si Si2 1 0.5000 0.5000 0.5000 1 ]

MP

mp-505345

SrV2(P2O7)2

data_[Sr1V2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.8904] _cell_length_b [7.1924] _cell_length_c [8.0672] _cell_angle_alpha [89.4774] _cell_angle_beta [87.1438] _cell_angle_gamma [73.9918] _symmetry_Int_Tables_number [2] _chemical_formula_structural [SrV2(P2O7)2] _chemical_formula_sum '[Sr1 V2 P4 O14]' _cell_volume [272.4104] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 V V1 1 0.0000 0.0000 0.5000 1 V V2 1 0.5000 0.5000 0.0000 1 P P3 2 0.0176 0.3875 0.2487 1 P P4 2 0.3838 0.2229 0.7071 1 O O5 2 0.0800 0.2112 0.3580 1 O O6 2 0.1318 0.6538 0.9074 1 O O7 2 0.1789 0.0935 0.7107 1 O O8 2 0.2067 0.4388 0.6532 1 O O9 2 0.2838 0.4503 0.2024 1 O O10 2 0.3792 0.8318 0.4258 1 O O11 2 0.4835 0.2345 0.8860 1 ]

ALEX_PBE

agm004153077

CuP2Os

data_[Cu2P4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4995] _cell_length_b [3.0078] _cell_length_c [4.8881] _cell_angle_alpha [90.0000] _cell_angle_beta [97.7643] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CuP2Os] _chemical_formula_sum '[Cu2 P4 Os2]' _cell_volume [109.2497] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.5000 1 P P1 4 0.2295 0.0000 0.2366 1 Os Os2 2 0.0000 0.5000 0.0000 1 ]

QE_TB

JQE-793085

Ta2Al

data_[Ta4Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.5353] _cell_length_b [3.0641] _cell_length_c [3.6554] _cell_angle_alpha [90.0000] _cell_angle_beta [111.0010] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ta2Al] _chemical_formula_sum '[Ta4 Al2]' _cell_volume [99.7082] _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 [ Ta Ta0 2 0.0560 0.5000 0.5393 1 Ta Ta1 2 0.2264 0.0000 0.2095 1 Al Al2 2 0.4066 0.5000 0.9304 1 ]

ALEX_PBE

agm005972697

Pr2Ga2Se

data_[Pr6Ga6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2715] _cell_length_b [4.2715] _cell_length_c [23.6444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2Ga2Se] _chemical_formula_sum '[Pr6 Ga6 Se3]' _cell_volume [373.6136] _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 [ Pr Pr0 6 0.0000 0.0000 0.4084 1 Ga Ga1 6 0.0000 0.0000 0.1768 1 Se Se2 3 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm004183061

YCo2Ru

data_[Y2Co4Ru2] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0517] _cell_length_b [4.4186] _cell_length_c [8.7047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [YCo2Ru] _chemical_formula_sum '[Y2 Co4 Ru2]' _cell_volume [117.3783] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.2535 1 Co Co1 2 0.0000 0.0000 0.0270 1 Co Co2 2 0.0000 0.5000 0.7416 1 Ru Ru3 2 0.0000 0.0000 0.4779 1 ]

ALEX_PBE

agm003329386

Pa2(GaGe)3

data_[Pa2Ga3Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.3024] _cell_length_b [4.3857] _cell_length_c [8.3414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Pa2(GaGe)3] _chemical_formula_sum '[Pa2 Ga3 Ge3]' _cell_volume [157.3935] _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 [ Pa Pa0 2 0.0000 0.0000 0.2550 1 Ga Ga1 2 0.5000 0.5000 0.2467 1 Ga Ga2 1 0.0000 0.5000 0.0000 1 Ge Ge3 1 0.0000 0.5000 0.5000 1 Ge Ge4 1 0.5000 0.0000 0.0000 1 Ge Ge5 1 0.5000 0.0000 0.5000 1 ]

ALEX_SCAN

agm003260663

YAg3

data_[Y4Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5841] _cell_length_b [4.5841] _cell_length_c [14.9033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YAg3] _chemical_formula_sum '[Y4 Ag12]' _cell_volume [313.1776] _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 0.3705 1 Ag Ag1 4 0.0000 0.0000 0.1232 1 Ag Ag2 4 0.0000 0.5000 0.0000 1 Ag Ag3 4 0.0000 0.5000 0.2500 1 ]

ALEX_SCAN

agm004349407

KBa2Mo

data_[K2Ba4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7397] _cell_length_b [5.2528] _cell_length_c [18.6511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [KBa2Mo] _chemical_formula_sum '[K2 Ba4 Mo2]' _cell_volume [366.3785] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.3354 1 Ba Ba1 2 0.0000 0.0000 0.9979 1 Ba Ba2 2 0.5000 0.0000 0.6570 1 Mo Mo3 2 0.5000 0.0000 0.5098 1 ]

MP

mp-675770

Nd3U2O10

data_[Nd6U4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0022] _cell_length_b [5.4937] _cell_length_c [8.5183] _cell_angle_alpha [90.0000] _cell_angle_beta [132.5292] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3U2O10] _chemical_formula_sum '[Nd6 U4 O20]' _cell_volume [413.9121] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1004 0.5000 0.9026 1 Nd Nd1 2 0.0000 0.0000 0.5000 1 U U2 4 0.1922 0.0000 0.2910 1 O O3 8 0.1074 0.2453 0.3894 1 O O4 8 0.2079 0.2625 0.7865 1 O O5 4 0.0000 0.2256 0.0000 1 ]

ALEX_PBE

agm001843624

LuHfAl

data_[Lu2Hf2Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2418] _cell_length_b [3.2418] _cell_length_c [12.6403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LuHfAl] _chemical_formula_sum '[Lu2 Hf2 Al2]' _cell_volume [132.8376] _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 [ Lu Lu0 2 0.0000 0.0000 0.0051 1 Hf Hf1 2 0.0000 0.0000 0.3222 1 Al Al2 2 0.0000 0.0000 0.6727 1 ]

ALEX_PBE

agm005024377

TbNdY3Th

data_[Tb2Nd2Y6Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.0209] _cell_length_b [5.0865] _cell_length_c [10.1636] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3078] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbNdY3Th] _chemical_formula_sum '[Tb2 Nd2 Y6 Th2]' _cell_volume [393.6699] _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 0.4993 0.7500 0.3714 1 Nd Nd1 2 0.1753 0.2500 0.7938 1 Y Y2 2 0.1700 0.7500 0.5435 1 Y Y3 2 0.1712 0.2500 0.2919 1 Y Y4 2 0.1754 0.7500 0.0436 1 Th Th5 2 0.4989 0.7500 0.8771 1 ]

ALEX_PBE

agm003030040

Zn(HgIr)2

data_[Zn2Hg4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5258] _cell_length_b [6.5258] _cell_length_c [4.3079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zn(HgIr)2] _chemical_formula_sum '[Zn2 Hg4 Ir4]' _cell_volume [183.4566] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.1713 0.6713 0.5000 1 Ir Ir2 4 0.1368 0.3632 0.0000 1 ]

ALEX_PBE

agm001608085

MgScCo2C

data_[Mg1Sc1Co2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8951] _cell_length_b [3.8951] _cell_length_c [4.3477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgScCo2C] _chemical_formula_sum '[Mg1 Sc1 Co2 C1]' _cell_volume [65.9629] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005081474

NpBiPdO6

data_[Np2Bi2Pd2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.4183] _cell_length_b [5.4183] _cell_length_c [10.3064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NpBiPdO6] _chemical_formula_sum '[Np2 Bi2 Pd2 O12]' _cell_volume [262.0424] _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 0.3333 0.6667 0.7500 1 Bi Bi1 2 0.0000 0.0000 0.0000 1 Pd Pd2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0051 0.3540 0.6375 1 ]

ALEX_PBE

agm005724554

DyTm2Ir

data_[Dy4Tm8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1969] _cell_length_b [9.1004] _cell_length_c [6.3500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [DyTm2Ir] _chemical_formula_sum '[Dy4 Tm8 Ir4]' _cell_volume [415.8971] _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 [ Dy Dy0 4 0.0329 0.2500 0.8724 1 Tm Tm1 8 0.1764 0.0623 0.3273 1 Ir Ir2 4 0.1163 0.7500 0.5465 1 ]

ALEX_PBE

agm001943161

Pa2SbSe

data_[Pa6Sb3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 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 [4.2613] _cell_length_b [4.2613] _cell_length_c [20.1535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pa2SbSe] _chemical_formula_sum '[Pa6 Sb3 Se3]' _cell_volume [316.9374] _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 [ Pa Pa0 6 0.0000 0.0000 0.2602 1 Sb Sb1 3 -0.0000 -0.0000 0.5000 1 Se Se2 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001387902

NaLaTbHg

data_[Na4La4Tb4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7742] _cell_length_b [7.7742] _cell_length_c [7.7742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaLaTbHg] _chemical_formula_sum '[Na4 La4 Tb4 Hg4]' _cell_volume [469.8513] _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 La La1 4 0.0000 0.0000 0.0000 1 Tb Tb2 4 0.0000 0.0000 0.5000 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm001220444

AcPrNd2

data_[Ac1Pr1Nd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3225] _cell_length_b [5.3225] _cell_length_c [5.3030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcPrNd2] _chemical_formula_sum '[Ac1 Pr1 Nd2]' _cell_volume [150.2295] _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 0.5000 0.5000 0.5000 1 Pr Pr1 1 0.0000 0.0000 0.5000 1 Nd Nd2 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005698068

Nd3(HoEr)4

data_[Nd6Ho8Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5307] _cell_length_b [11.1962] _cell_length_c [18.4197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd3(HoEr)4] _chemical_formula_sum '[Nd6 Ho8 Er8]' _cell_volume [728.1454] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.1099 1 Nd Nd1 2 0.0000 0.5000 0.0000 1 Ho Ho2 4 0.0000 0.2903 0.5000 1 Ho Ho3 4 0.0000 0.5000 0.2176 1 Er Er4 8 0.0000 0.2440 0.3278 1 ]

ALEX_PBE

agm004191697

Li2MgSc

data_[Li4Mg2Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.0587] _cell_length_b [3.2948] _cell_length_c [5.1323] _cell_angle_alpha [90.0000] _cell_angle_beta [116.2659] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li2MgSc] _chemical_formula_sum '[Li4 Mg2 Sc2]' _cell_volume [167.6947] _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 0.2615 0.0000 0.7559 1 Li Li1 2 0.4761 0.5000 0.9804 1 Mg Mg2 2 0.0202 0.5000 0.5242 1 Sc Sc3 2 0.2421 0.5000 0.2395 1 ]

ALEX_SCAN

agm003193451

La2Co3

data_[La2Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0480] _cell_length_b [4.0480] _cell_length_c [7.5988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [La2Co3] _chemical_formula_sum '[La2 Co3]' _cell_volume [107.8356] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.7281 1 Co Co1 2 0.3333 0.6667 0.0564 1 Co Co2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002541218

In3IN

data_[In3I1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0849] _cell_length_b [5.0849] _cell_length_c [5.0849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [In3IN] _chemical_formula_sum '[In3 I1 N1]' _cell_volume [131.4732] _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 [ In In0 3 0.0000 0.5000 0.5000 1 I I1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003179081

LiHgPb2

data_[Li1Hg1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.5651] _cell_length_b [4.3322] _cell_length_c [6.7761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiHgPb2] _chemical_formula_sum '[Li1 Hg1 Pb2]' _cell_volume [104.6536] _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 0.5000 0.5000 0.7249 1 Hg Hg1 1 0.0000 0.0000 0.5270 1 Pb Pb2 1 0.0000 0.0000 0.9890 1 Pb Pb3 1 0.5000 0.5000 0.2591 1 ]

ALEX_PBE

agm004740510

PrSm2TmTl2

data_[Pr2Sm4Tm2Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.1750] _cell_length_b [10.1629] _cell_length_c [6.9517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [PrSm2TmTl2] _chemical_formula_sum '[Pr2 Sm4 Tm2 Tl4]' _cell_volume [365.6127] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0457 0.9584 1 Sm Sm1 2 0.0000 0.3181 0.3368 1 Sm Sm2 2 0.5000 0.4523 0.0534 1 Tm Tm3 2 0.5000 0.1910 0.6753 1 Tl Tl4 2 0.0000 0.3612 0.7966 1 Tl Tl5 2 0.5000 0.1299 0.2251 1 ]

ALEX_PBE

agm001118118

PaTe2Br

data_[Pa1Te2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1676] _cell_length_b [4.1676] _cell_length_c [6.2910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PaTe2Br] _chemical_formula_sum '[Pa1 Te2 Br1]' _cell_volume [109.2662] _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 [ Pa Pa0 1 0.5000 0.5000 0.0000 1 Te Te1 2 0.0000 0.0000 0.2304 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003321473

Sm7(TmMg)2

data_[Sm14Tm4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9574] _cell_length_b [9.6078] _cell_length_c [8.4812] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8251] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm7(TmMg)2] _chemical_formula_sum '[Sm14 Tm4 Mg4]' _cell_volume [698.6566] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.2070 0.3189 0.1836 1 Sm Sm1 4 0.1445 0.0000 0.4187 1 Sm Sm2 2 0.0000 0.0000 0.0000 1 Tm Tm3 4 0.0000 0.3233 0.5000 1 Mg Mg4 4 0.1143 0.5000 0.8357 1 ]

ALEX_PBE

agm005934692

Pm5SbRh2

data_[Pm20Sb4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.9913] _cell_length_b [7.9913] _cell_length_c [13.5824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Pm5SbRh2] _chemical_formula_sum '[Pm20 Sb4 Rh8]' _cell_volume [867.3773] _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 16 0.1581 0.3419 0.6371 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.2500 1 Rh Rh3 8 0.1387 0.3613 0.0000 1 ]

OQMD

500226

PuBe2Pt

data_[Pu4Be8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1723] _cell_length_b [6.1723] _cell_length_c [6.1723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PuBe2Pt] _chemical_formula_sum '[Pu4 Be8 Pt4]' _cell_volume [235.1520] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.0000 1 Be Be1 8 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004961428

KPu(AgCl3)2

data_[K3Pu3Ag6Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.3148] _cell_length_b [7.3148] _cell_length_c [19.6985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [KPu(AgCl3)2] _chemical_formula_sum '[K3 Pu3 Ag6 Cl18]' _cell_volume [912.7952] _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 0.5061 1 Pu Pu1 3 0.0000 0.0000 0.0002 1 Ag Ag2 3 0.0000 0.0000 0.2033 1 Ag Ag3 3 0.0000 0.0000 0.7601 1 Cl Cl4 9 0.0160 0.6477 0.5918 1 Cl Cl5 9 0.0556 0.3708 0.7591 1 ]

OQMD

879570

CaSmSc

data_[Ca4Sm4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6323] _cell_length_b [7.6323] _cell_length_c [7.6323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaSmSc] _chemical_formula_sum '[Ca4 Sm4 Sc4]' _cell_volume [444.5987] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.2500 0.2500 0.7500 1 Sc Sc2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm003521482

Li(AuF4)2

data_[Li2Au4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I422] _cell_length_a [5.5697] _cell_length_b [5.5697] _cell_length_c [10.2091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [97] _chemical_formula_structural [Li(AuF4)2] _chemical_formula_sum '[Li2 Au4 F16]' _cell_volume [316.7047] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Au Au1 4 0.0000 0.5000 0.2500 1 F F2 16 0.1709 0.3125 0.3817 1 ]

ALEX_PBE

agm005621043

K3Na2Tl7

data_[K9Na6Tl21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.7371] _cell_length_b [6.7371] _cell_length_c [31.8046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3Na2Tl7] _chemical_formula_sum '[K9 Na6 Tl21]' _cell_volume [1250.1533] _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 6 0.0000 0.0000 0.1413 1 K K1 3 0.0000 0.0000 0.0000 1 Na Na2 6 0.0000 0.0000 0.3341 1 Tl Tl3 18 0.0059 0.5029 0.9163 1 Tl Tl4 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm003574337

Y6Sn3H

data_[Y24Sn12H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.9918] _cell_length_b [14.2295] _cell_length_c [6.2482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Y6Sn3H] _chemical_formula_sum '[Y24 Sn12 H4]' _cell_volume [1066.1717] _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 8 0.1765 0.2121 0.7229 1 Y Y1 8 0.2204 0.0493 0.1517 1 Y Y2 4 0.0000 0.1995 0.2444 1 Y Y3 4 0.0000 0.4074 0.5142 1 Sn Sn4 8 0.1203 0.3858 0.0149 1 Sn Sn5 4 0.0000 0.0346 0.8658 1 H H6 4 0.0000 0.2492 0.5821 1 ]

ALEX_PBE

agm005912721

H4IO2

data_[H4I1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.9081] _cell_length_b [5.5616] _cell_length_c [7.8617] _cell_angle_alpha [78.7530] _cell_angle_beta [84.7934] _cell_angle_gamma [82.8780] _symmetry_Int_Tables_number [1] _chemical_formula_structural [H4IO2] _chemical_formula_sum '[H4 I1 O2]' _cell_volume [123.4589] _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 [ H H0 1 0.0798 0.3230 0.4749 1 H H1 1 0.1487 0.8273 0.4327 1 H H2 1 0.4416 0.1082 0.5459 1 H H3 1 0.4681 0.6228 0.5390 1 I I4 1 0.0181 0.5303 0.0060 1 O O5 1 0.3933 0.2900 0.5170 1 O O6 1 0.4504 0.7984 0.4845 1 ]

ALEX_SCAN

agm002526979

YMn3Re

data_[Y1Mn3Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4969] _cell_length_b [4.4969] _cell_length_c [4.4969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YMn3Re] _chemical_formula_sum '[Y1 Mn3 Re1]' _cell_volume [90.9342] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Mn Mn1 3 0.0000 0.0000 0.5000 1 Re Re2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004738980

PmDy2YHo2

data_[Pm2Dy4Y2Ho4] 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 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.5839] _cell_length_b [17.6320] _cell_length_c [3.3947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [PmDy2YHo2] _chemical_formula_sum '[Pm2 Dy4 Y2 Ho4]' _cell_volume [394.0820] _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 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.2292 0.3499 0.5000 1 Y Y2 2 0.0000 0.5000 0.0000 1 Ho Ho3 4 0.2320 0.1823 0.0000 1 ]

ALEX_SCAN

agm001688378

LaInPCl2

data_[La1In1P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4412] _cell_length_b [5.4412] _cell_length_c [5.5607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaInPCl2] _chemical_formula_sum '[La1 In1 P1 Cl2]' _cell_volume [164.6361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 P P2 1 0.5000 0.5000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm003499286

Ni(GeTe3)2

data_[Ni4Ge8Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.0801] _cell_length_b [11.6555] _cell_length_c [7.0107] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1545] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ni(GeTe3)2] _chemical_formula_sum '[Ni4 Ge8 Te24]' _cell_volume [1052.0720] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.0916 0.7500 1 Ge Ge1 8 0.1886 0.4164 0.8286 1 Te Te2 8 0.0980 0.0797 0.1049 1 Te Te3 8 0.1088 0.3907 0.1496 1 Te Te4 8 0.1289 0.2293 0.6216 1 ]

ALEX_PBE

agm004648425

Ba3Th2PaAs6

data_[Ba6Th4Pa2As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5989] _cell_length_b [13.1600] _cell_length_c [7.9399] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6102] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba3Th2PaAs6] _chemical_formula_sum '[Ba6 Th4 Pa2 As12]' _cell_volume [752.4780] _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 0.1687 0.5000 1 Ba Ba1 2 0.0000 0.5000 0.5000 1 Th Th2 4 0.0000 0.3337 0.0000 1 Pa Pa3 2 0.0000 0.0000 0.0000 1 As As4 8 0.2304 0.1613 0.2078 1 As As5 4 0.2475 0.5000 0.2088 1 ]

ALEX_PBE

agm002017328

ZrScSe

data_[Zr1Sc1Se1] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.5565] _cell_length_b [3.5565] _cell_length_c [6.0810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ZrScSe] _chemical_formula_sum '[Zr1 Sc1 Se1]' _cell_volume [66.6099] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.1847 1 Sc Sc1 1 0.6667 0.3333 0.7821 1 Se Se2 1 0.3333 0.6667 0.4826 1 ]

OQMD

1738549

Li5OsO5

data_[Li10Os2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7260] _cell_length_b [3.8316] _cell_length_c [5.8088] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3521] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li5OsO5] _chemical_formula_sum '[Li10 Os2 O10]' _cell_volume [205.4623] _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 4 0.1956 0.5000 0.8577 1 Li Li1 4 0.2123 0.5000 0.3484 1 Li Li2 2 0.0000 0.0000 0.5000 1 Os Os3 2 0.0000 0.0000 0.0000 1 O O4 4 0.1465 0.0000 0.8232 1 O O5 4 0.1541 0.0000 0.3218 1 O O6 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm004971902

LiPu(AgBr3)2

data_[Li2Pu2Ag4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2567] _cell_length_b [7.2404] _cell_length_c [13.0840] _cell_angle_alpha [90.0000] _cell_angle_beta [122.9870] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiPu(AgBr3)2] _chemical_formula_sum '[Li2 Pu2 Ag4 Br12]' _cell_volume [576.6351] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.5000 0.0000 0.5000 1 Ag Ag2 4 0.2623 0.5238 0.2450 1 Br Br3 4 0.0928 0.6788 0.9331 1 Br Br4 4 0.2544 0.1638 0.9271 1 Br Br5 4 0.3689 0.6048 0.7521 1 ]

ALEX_PBE

agm004091172

AlCo2

data_[Al1Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8810] _cell_length_b [3.8810] _cell_length_c [2.7635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlCo2] _chemical_formula_sum '[Al1 Co2]' _cell_volume [41.6233] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Co Co1 2 0.0000 0.5000 0.5000 1 ]

OQMD

799092

ZrScFePb

data_[Zr4Sc4Fe4Pb4] 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 Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6908] _cell_length_b [6.6908] _cell_length_c [6.6908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrScFePb] _chemical_formula_sum '[Zr4 Sc4 Fe4 Pb4]' _cell_volume [299.5255] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.2500 0.2500 0.7500 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004692102

K3PuTh3Se8

data_[K9Pu3Th9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5489] _cell_length_b [8.5489] _cell_length_c [23.4959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3PuTh3Se8] _chemical_formula_sum '[K9 Pu3 Th9 Se24]' _cell_volume [1487.1189] _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 9 0.0000 0.5000 0.5000 1 Pu Pu1 3 -0.0000 -0.0000 0.0000 1 Th Th2 9 0.0000 0.5000 0.0000 1 Se Se3 18 0.0043 0.5022 0.2644 1 Se Se4 6 0.0000 0.0000 0.2616 1 ]

ALEX_PBE

agm002905416

Ba2ZnSb

data_[Ba8Zn4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.1031] _cell_length_b [9.1031] _cell_length_c [8.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2ZnSb] _chemical_formula_sum '[Ba8 Zn4 Sb4]' _cell_volume [691.9422] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2488 0.2500 0.1250 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003860320

CaCrCl2

data_[Ca3Cr3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8253] _cell_length_b [3.8253] _cell_length_c [27.5901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaCrCl2] _chemical_formula_sum '[Ca3 Cr3 Cl6]' _cell_volume [349.6338] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.2555 1 Cr Cr1 3 0.0000 0.0000 0.4882 1 Cl Cl2 3 0.0000 0.0000 0.7775 1 Cl Cl3 3 0.0000 0.0000 0.9788 1 ]

ALEX_PBE

agm002465352

Cs3ZnCu

data_[Cs3Zn1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [7.0141] _cell_length_b [7.0141] _cell_length_c [7.0141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cs3ZnCu] _chemical_formula_sum '[Cs3 Zn1 Cu1]' _cell_volume [345.0714] _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 [ Cs Cs0 3 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm005466254

CaAsW4

data_[Ca4As4W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6874] _cell_length_b [7.6874] _cell_length_c [7.6874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaAsW4] _chemical_formula_sum '[Ca4 As4 W16]' _cell_volume [454.2908] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 As As1 4 0.2500 0.2500 0.2500 1 W W2 16 0.1255 0.1255 0.6255 1 ]

OQMD

918536

LaNbAu

data_[La4Nb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6668] _cell_length_b [6.6668] _cell_length_c [6.6668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaNbAu] _chemical_formula_sum '[La4 Nb4 Au4]' _cell_volume [296.3133] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.2500 0.2500 0.7500 1 ]

OQMD

1345776

Na4SnO4

data_[Na8Sn2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1c] _cell_length_a [6.5438] _cell_length_b [6.5438] _cell_length_c [5.7446] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [114] _chemical_formula_structural [Na4SnO4] _chemical_formula_sum '[Na8 Sn2 O8]' _cell_volume [245.9911] _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 8 0.0754 0.3028 0.4605 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 O O2 8 0.0925 0.7631 0.8100 1 ]

ALEX_PBE

agm003338380

Ce4Hg3Ru2

data_[Ce8Hg6Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8711] _cell_length_b [5.1005] _cell_length_c [5.9734] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5809] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce4Hg3Ru2] _chemical_formula_sum '[Ce8 Hg6 Ru4]' _cell_volume [443.8537] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0599 0.5000 0.8227 1 Ce Ce1 4 0.2241 0.0000 0.6890 1 Hg Hg2 4 0.1200 0.0000 0.1391 1 Hg Hg3 2 0.0000 0.0000 0.5000 1 Ru Ru4 4 0.1302 0.5000 0.4093 1 ]

OQMD

828409

EuSbAs

data_[Eu4Sb4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1307] _cell_length_b [7.1307] _cell_length_c [7.1307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuSbAs] _chemical_formula_sum '[Eu4 Sb4 As4]' _cell_volume [362.5760] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.2500 0.2500 0.7500 1 Sb Sb1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 ]

OQMD

681183

KCeO3

data_[K1Ce1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4364] _cell_length_b [3.4364] _cell_length_c [6.9790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KCeO3] _chemical_formula_sum '[K1 Ce1 O3]' _cell_volume [82.4161] _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 0.4436 1 Ce Ce1 1 0.0000 0.0000 0.9587 1 O O2 2 0.0000 0.5000 0.7103 1 O O3 1 0.5000 0.5000 0.0772 1 ]

ALEX_SCAN

agm002163798

PrWN3

data_[Pr6W6N18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.6291] _cell_length_b [5.6291] _cell_length_c [13.5192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [PrWN3] _chemical_formula_sum '[Pr6 W6 N18]' _cell_volume [370.9829] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.0000 0.2500 1 W W1 6 0.0000 0.0000 0.0000 1 N N2 18 0.0000 0.4417 0.2500 1 ]

ALEX_PBE

agm005853011

Mg2CdAu9

data_[Mg2Cd1Au9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1656] _cell_length_b [4.1656] _cell_length_c [12.5304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2CdAu9] _chemical_formula_sum '[Mg2 Cd1 Au9]' _cell_volume [217.4275] _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 0.0000 0.0000 0.3344 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.5000 0.1725 1 Au Au3 2 0.0000 0.5000 0.5000 1 Au Au4 2 0.5000 0.5000 0.3363 1 Au Au5 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm005880491

Th4TlSb

data_[Th8Tl2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mcc] _cell_length_a [7.6349] _cell_length_b [7.6349] _cell_length_c [6.4143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [124] _chemical_formula_structural [Th4TlSb] _chemical_formula_sum '[Th8 Tl2 Sb2]' _cell_volume [373.9025] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.1567 0.3473 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.2500 1 Sb Sb2 2 0.5000 0.5000 0.2500 1 ]

ALEX_PBE

agm005521740

Re3Hg

data_[Re12Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6768] _cell_length_b [5.6768] _cell_length_c [9.1786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Re3Hg] _chemical_formula_sum '[Re12 Hg4]' _cell_volume [256.1644] _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 [ Re Re0 6 0.0000 0.5000 0.0000 1 Re Re1 6 0.1762 0.3524 0.2500 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 Hg Hg3 2 0.3333 0.6667 0.7500 1 ]

ALEX_PBE

agm005558977

Sm2Tl2Hg3

data_[Sm6Tl6Hg9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1525] _cell_length_b [5.1525] _cell_length_c [24.1632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2Tl2Hg3] _chemical_formula_sum '[Sm6 Tl6 Hg9]' _cell_volume [555.5542] _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 [ Sm Sm0 6 0.0000 0.0000 0.0815 1 Tl Tl1 6 0.0000 0.0000 0.3515 1 Hg Hg2 6 0.0000 0.0000 0.2112 1 Hg Hg3 3 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001290449

BaCaHgGe

data_[Ba4Ca4Hg4Ge4] 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 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8963] _cell_length_b [7.8963] _cell_length_c [7.8963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCaHgGe] _chemical_formula_sum '[Ba4 Ca4 Hg4 Ge4]' _cell_volume [492.3489] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004594367

Er6SnGe2Se3

data_[Er12Sn2Ge4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.0842] _cell_length_b [4.1111] _cell_length_c [8.3430] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4420] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er6SnGe2Se3] _chemical_formula_sum '[Er12 Sn2 Ge4 Se6]' _cell_volume [603.2815] _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 0.0041 0.0000 0.2600 1 Er Er1 4 0.1699 0.5000 0.0979 1 Er Er2 4 0.1715 0.5000 0.5751 1 Sn Sn3 2 0.0000 0.5000 0.0000 1 Ge Ge4 4 0.1666 0.0000 0.3343 1 Se Se5 4 0.1658 0.0000 0.8322 1 Se Se6 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm001917836

BaInGaAu

data_[Ba4In4Ga4Au4] 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 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5334] _cell_length_b [7.5334] _cell_length_c [7.5334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaInGaAu] _chemical_formula_sum '[Ba4 In4 Ga4 Au4]' _cell_volume [427.5357] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm002300244

Dy3PbO

data_[Dy3Pb1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8124] _cell_length_b [4.8124] _cell_length_c [4.8124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Dy3PbO] _chemical_formula_sum '[Dy3 Pb1 O1]' _cell_volume [111.4540] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.5000 0.5000 1 Pb Pb1 1 0.0000 0.0000 0.0000 1 O O2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003599780

NaPdPt

data_[Na4Pd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.4638] _cell_length_b [4.1953] _cell_length_c [5.8360] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3504] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaPdPt] _chemical_formula_sum '[Na4 Pd4 Pt4]' _cell_volume [203.8533] _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 0.1687 0.5000 0.5724 1 Pd Pd1 4 0.0093 0.0000 0.7730 1 Pt Pt2 4 0.1607 0.5000 0.0600 1 ]

ALEX_PBE

agm002936835

Hf(CuNi)2

data_[Hf2Cu4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4631] _cell_length_b [3.4631] _cell_length_c [11.5473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf(CuNi)2] _chemical_formula_sum '[Hf2 Cu4 Ni4]' _cell_volume [138.4866] _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 [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.3990 1 ]

ALEX_PBE

agm005494203

AuC

data_[Au4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.1543] _cell_length_b [5.1543] _cell_length_c [5.3408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [AuC] _chemical_formula_sum '[Au4 C4]' _cell_volume [122.8767] _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 [ Au Au0 2 0.0000 0.0000 0.2500 1 Au Au1 2 0.3333 0.6667 0.7500 1 C C2 4 0.3333 0.6667 0.1311 1 ]

OQMD

516545

AgPbAu2

data_[Ag4Pb4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8352] _cell_length_b [6.8352] _cell_length_c [6.8352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgPbAu2] _chemical_formula_sum '[Ag4 Pb4 Au8]' _cell_volume [319.3363] _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 [ Ag Ag0 4 0.0000 0.0000 0.5000 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm002530772

TlSnMo3

data_[Tl1Sn1Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9348] _cell_length_b [4.9348] _cell_length_c [4.9348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlSnMo3] _chemical_formula_sum '[Tl1 Sn1 Mo3]' _cell_volume [120.1728] _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 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Mo Mo2 3 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm005836165

Mn(CuPt2)2

data_[Mn4Cu8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.3584] _cell_length_b [8.2181] _cell_length_c [10.5164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Mn(CuPt2)2] _chemical_formula_sum '[Mn4 Cu8 Pt16]' _cell_volume [463.0976] _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 [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Cu Cu1 8 0.0000 0.0000 0.3688 1 Pt Pt2 8 0.2500 0.2500 0.0000 1 Pt Pt3 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004930291

Ho2NiHRh6

data_[Ho6Ni3H3Rh18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 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 [5.5168] _cell_length_b [5.5168] _cell_length_c [17.7599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho2NiHRh6] _chemical_formula_sum '[Ho6 Ni3 H3 Rh18]' _cell_volume [468.1008] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 6 0.0000 0.0000 0.2856 1 Ni Ni1 3 0.0000 0.0000 0.0000 1 H H2 3 -0.0000 -0.0000 0.5000 1 Rh Rh3 18 0.0070 0.5035 0.7729 1 ]

ALEX_PBE

agm002071740

CsSbH2I

data_[Cs2Sb2H4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [15.3083] _cell_length_b [3.7882] _cell_length_c [5.7700] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0847] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CsSbH2I] _chemical_formula_sum '[Cs2 Sb2 H4 I2]' _cell_volume [316.2164] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0004 0.5000 0.0862 1 Sb Sb1 2 0.1779 0.0000 0.7059 1 H H2 2 0.1351 0.0000 0.9523 1 H H3 2 0.2887 0.0000 0.9151 1 I I4 2 0.3934 0.5000 0.4920 1 ]

ALEX_PBE

agm001181310

NdHo4Tm

data_[Nd4Ho16Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.2699] _cell_length_b [9.2699] _cell_length_c [9.2699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdHo4Tm] _chemical_formula_sum '[Nd4 Ho16 Tm4]' _cell_volume [796.5676] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.2500 1 Ho Ho1 16 0.1252 0.1252 0.6252 1 Tm Tm2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004981643

LaPr6Sm2Ho

data_[La4Pr24Sm8Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3727] _cell_length_b [15.4713] _cell_length_c [9.9245] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9493] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LaPr6Sm2Ho] _chemical_formula_sum '[La4 Pr24 Sm8 Ho4]' _cell_volume [1425.3008] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0228 0.7500 1 Pr Pr1 8 0.0666 0.1835 0.4455 1 Pr Pr2 8 0.0978 0.3950 0.6183 1 Pr Pr3 8 0.2114 0.2230 0.8133 1 Sm Sm4 8 0.2471 0.0491 0.0460 1 Ho Ho5 4 0.0000 0.4090 0.2500 1 ]

ALEX_PBE

agm004977376

Dy6YErSc2

data_[Dy24Y4Er4Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.8978] _cell_length_b [14.7880] _cell_length_c [9.3356] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8398] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Dy6YErSc2] _chemical_formula_sum '[Dy24 Y4 Er4 Sc8]' _cell_volume [1219.6378] _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 [ Dy Dy0 8 0.0608 0.1828 0.4464 1 Dy Dy1 8 0.1017 0.3963 0.6177 1 Dy Dy2 8 0.2099 0.2277 0.8178 1 Y Y3 4 0.0000 0.0252 0.7500 1 Er Er4 4 0.0000 0.4086 0.2500 1 Sc Sc5 8 0.2479 0.4450 0.9539 1 ]

ALEX_PBE

agm005199820

TbSmPS

data_[Tb3Sm3P3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0179] _cell_length_b [4.0179] _cell_length_c [19.7926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbSmPS] _chemical_formula_sum '[Tb3 Sm3 P3 S3]' _cell_volume [276.7157] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.8031 1 Sm Sm1 3 0.0000 0.0000 0.3088 1 P P2 3 0.0000 0.0000 0.0578 1 S S3 3 0.0000 0.0000 0.5539 1 ]

OQMD

517681

SrNp2Ta

data_[Sr4Np8Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Np 1.3600 1.7500 1.0000 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3761] _cell_length_b [7.3761] _cell_length_c [7.3761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrNp2Ta] _chemical_formula_sum '[Sr4 Np8 Ta4]' _cell_volume [401.3052] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Np Np1 8 0.2500 0.2500 0.2500 1 Ta Ta2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004568052

Ca2H(Pd2Au)2

data_[Ca4H2Pd8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.9312] _cell_length_b [5.9312] _cell_length_c [8.4073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2H(Pd2Au)2] _chemical_formula_sum '[Ca4 H2 Pd8 Au4]' _cell_volume [295.7606] _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 0.2699 1 Pd Pd1 8 0.2404 0.2404 0.0000 1 H H2 2 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.5000 0.2500 1 ]

ALEX_SCAN

agm004044169

MgRuAu2

data_[Mg1Ru1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3047] _cell_length_b [3.3047] _cell_length_c [5.8916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgRuAu2] _chemical_formula_sum '[Mg1 Ru1 Au2]' _cell_volume [64.3419] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.5021 1 Ru Ru1 1 0.5000 0.5000 0.7550 1 Au Au2 1 0.0000 0.0000 0.9845 1 Au Au3 1 0.5000 0.5000 0.2584 1 ]

ALEX_PBE

agm003688415

Dy12Ag6Ru

data_[Dy36Ag18Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.5848] _cell_length_b [11.5848] _cell_length_c [13.3158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Dy12Ag6Ru] _chemical_formula_sum '[Dy36 Ag18 Ru3]' _cell_volume [1547.6587] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 18 0.0285 0.8411 0.8654 1 Dy Dy1 18 0.0470 0.1970 0.3956 1 Ag Ag2 18 0.0072 0.6017 0.7310 1 Ru Ru3 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001217198

Nd2EuHg

data_[Nd2Eu1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0438] _cell_length_b [5.0438] _cell_length_c [4.8578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd2EuHg] _chemical_formula_sum '[Nd2 Eu1 Hg1]' _cell_volume [123.5840] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.0000 1 Eu Eu1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004555893

La2Sm2HoTm2

data_[La4Sm4Ho2Tm4] 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 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4386] _cell_length_b [5.1174] _cell_length_c [8.0459] _cell_angle_alpha [90.0000] _cell_angle_beta [98.3809] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Sm2HoTm2] _chemical_formula_sum '[La4 Sm4 Ho2 Tm4]' _cell_volume [465.9483] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1432 0.0000 0.4270 1 Sm Sm1 4 0.0705 0.5000 0.7216 1 Ho Ho2 2 0.0000 0.0000 0.0000 1 Tm Tm3 4 0.2160 0.5000 0.1373 1 ]

ALEX_PBE

agm005834382

Nb5MoRu2

data_[Nb10Mo2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.4521] _cell_length_b [6.4521] _cell_length_c [6.4265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nb5MoRu2] _chemical_formula_sum '[Nb10 Mo2 Ru4]' _cell_volume [267.5333] _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 [ Nb Nb0 8 0.2500 0.2500 0.2500 1 Nb Nb1 2 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm003428183

Ba2MgHg3

data_[Ba16Mg8Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [8.5155] _cell_length_b [10.3780] _cell_length_c [18.1363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Ba2MgHg3] _chemical_formula_sum '[Ba16 Mg8 Hg24]' _cell_volume [1602.7597] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2398 0.0000 0.0000 1 Ba Ba1 8 0.2500 0.2500 0.2500 1 Mg Mg2 8 0.0000 0.0000 0.3342 1 Hg Hg3 16 0.0000 0.2419 0.4148 1 Hg Hg4 8 0.0000 0.0000 0.1717 1 ]

ALEX_PBE

agm001395292

TmMgHgPd

data_[Tm4Mg4Hg4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9066] _cell_length_b [6.9066] _cell_length_c [6.9066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmMgHgPd] _chemical_formula_sum '[Tm4 Mg4 Hg4 Pd4]' _cell_volume [329.4558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]

ALEX_SCAN

agm003870502

Al2Hg

data_[Al2Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8914] _cell_length_b [3.8914] _cell_length_c [4.1054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al2Hg] _chemical_formula_sum '[Al2 Hg1]' _cell_volume [62.1673] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.5000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm004097766

Li2CrCo

data_[Li4Cr2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.7456] _cell_length_b [9.0471] _cell_length_c [2.3737] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0010] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2CrCo] _chemical_formula_sum '[Li4 Cr2 Co2]' _cell_volume [91.5964] _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 4 0.2500 0.2500 0.0000 1 Cr Cr1 2 0.0000 0.5000 0.5000 1 Co Co2 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004206600

TaFe2Hg

data_[Ta3Fe6Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9210] _cell_length_b [2.9210] _cell_length_c [26.1467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TaFe2Hg] _chemical_formula_sum '[Ta3 Fe6 Hg3]' _cell_volume [193.2010] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 3 0.0000 0.0000 0.2601 1 Fe Fe1 3 0.0000 0.0000 0.0062 1 Fe Fe2 3 0.0000 0.0000 0.7396 1 Hg Hg3 3 0.0000 0.0000 0.4941 1 ]

ALEX_PBE

agm003801499

Ta2BeAl

data_[Ta2Be1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8172] _cell_length_b [2.8172] _cell_length_c [7.6430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2BeAl] _chemical_formula_sum '[Ta2 Be1 Al1]' _cell_volume [60.6601] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.2794 1 Be Be1 1 0.5000 0.5000 0.5000 1 Al Al2 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm001458211

NaNiSbCl2

data_[Na1Ni1Sb1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2869] _cell_length_b [5.2869] _cell_length_c [6.3914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaNiSbCl2] _chemical_formula_sum '[Na1 Ni1 Sb1 Cl2]' _cell_volume [178.6515] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]