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	agm004961654	K2GaBiI6	data_[K6Ga3Bi3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.5535] _cell_length_b [8.5535] _cell_length_c [21.8945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [K2GaBiI6] _chemical_formula_sum '[K6 Ga3 Bi3 I18]' _cell_volume [1387.2428] _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 0.4672 1 K K1 3 0.0000 0.0000 0.9733 1 Ga Ga2 3 0.0000 0.0000 0.1811 1 Bi Bi3 3 0.0000 0.0000 0.6767 1 I I4 9 0.0039 0.4060 0.4226 1 I I5 9 0.0732 0.7243 0.2574 1 ]
ALEX_PBE	agm002832494	HfGaTc2	data_[Hf4Ga4Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.0734] _cell_length_b [7.0734] _cell_length_c [5.5457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfGaTc2] _chemical_formula_sum '[Hf4 Ga4 Tc8]' _cell_volume [277.4709] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Tc Tc2 8 0.2211 0.7500 0.6250 1 ]
ALEX_PBE	agm003031713	InAgSn	data_[In4Ag4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [5.7610] _cell_length_b [7.0071] _cell_length_c [7.0364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [InAgSn] _chemical_formula_sum '[In4 Ag4 Sn4]' _cell_volume [284.0474] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.2500 0.1572 0.2129 1 Ag Ag1 4 0.0000 0.0000 0.8716 1 Sn Sn2 4 0.2500 0.6531 0.0246 1 ]
OQMD	1737670	Tl2ReBr6	data_[Tl4Re2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [7.3340] _cell_length_b [7.3340] _cell_length_c [10.9285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [128] _chemical_formula_structural [Tl2ReBr6] _chemical_formula_sum '[Tl4 Re2 Br12]' _cell_volume [587.8139] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.5000 0.2500 1 Re Re1 2 0.0000 0.0000 0.0000 1 Br Br2 8 0.1920 0.7143 0.0000 1 Br Br3 4 0.0000 0.0000 0.2318 1 ]
ALEX_PBE	agm004916048	KSm(PbCl4)2	data_[K1Sm1Pb2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.6118] _cell_length_b [8.9361] _cell_length_c [6.8758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.7963] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KSm(PbCl4)2] _chemical_formula_sum '[K1 Sm1 Pb2 Cl8]' _cell_volume [406.2030] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.0000 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.5000 0.2528 0.5000 1 Cl Cl3 4 0.2305 0.2204 0.1610 1 Cl Cl4 2 0.2495 0.0000 0.6836 1 Cl Cl5 2 0.2797 0.5000 0.6431 1 ]
QE_TB	JQE-373307	CoSe2	data_[Co2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.6624] _cell_length_b [3.0709] _cell_length_c [9.9795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CoSe2] _chemical_formula_sum '[Co2 Se4]' _cell_volume [81.5924] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.5000 0.0000 0.9756 1 Se Se1 2 0.0000 0.0000 0.5837 1 Se Se2 2 0.5000 0.0000 0.3157 1 ]
ALEX_PBE	agm006051218	PmDy4Tm15	data_[Pm1Dy4Tm15] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9570] _cell_length_b [4.9570] _cell_length_c [24.7758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmDy4Tm15] _chemical_formula_sum '[Pm1 Dy4 Tm15]' _cell_volume [608.7849] _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 [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.2007 1 Dy Dy2 2 0.0000 0.0000 0.4003 1 Tm Tm3 4 0.0000 0.5000 0.1012 1 Tm Tm4 4 0.0000 0.5000 0.3005 1 Tm Tm5 2 0.0000 0.5000 0.5000 1 Tm Tm6 2 0.5000 0.5000 0.2010 1 Tm Tm7 2 0.5000 0.5000 0.4002 1 Tm Tm8 1 0.5000 0.5000 0.0000 1 ]
QE_TB	JQE-391261	CrSb2	data_[Cr1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.4668] _cell_length_b [8.4668] _cell_length_c [10.5835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrSb2] _chemical_formula_sum '[Cr1 Sb2]' _cell_volume [758.7059] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.0000 0.2495 1 ]
ALEX_PBE	agm004207051	LiOsSe2	data_[Li4Os4Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3871] _cell_length_b [6.3871] _cell_length_c [6.3871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiOsSe2] _chemical_formula_sum '[Li4 Os4 Se8]' _cell_volume [260.5616] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Os Os1 4 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.5000 1 Se Se3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm001449753	KFe2AgRh	data_[K1Fe2Ag1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7367] _cell_length_b [4.7367] _cell_length_c [5.3330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KFe2AgRh] _chemical_formula_sum '[K1 Fe2 Ag1 Rh1]' _cell_volume [119.6538] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 Rh Rh3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm003598366	ThMgAu	data_[Th4Mg4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2078] _cell_length_b [4.0839] _cell_length_c [7.9185] _cell_angle_alpha [90.0000] _cell_angle_beta [124.2130] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ThMgAu] _chemical_formula_sum '[Th4 Mg4 Au4]' _cell_volume [299.7193] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0766 0.5000 0.8299 1 Mg Mg1 4 0.1724 0.0000 0.5681 1 Au Au2 4 0.1490 0.0000 0.1831 1 ]
ALEX_PBE	agm005190950	NdHoBiTe	data_[Nd3Ho3Bi3Te3] 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 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3830] _cell_length_b [4.3830] _cell_length_c [23.2144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NdHoBiTe] _chemical_formula_sum '[Nd3 Ho3 Bi3 Te3]' _cell_volume [386.2098] _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 [ Nd Nd0 3 0.0000 0.0000 0.3397 1 Ho Ho1 3 0.0000 0.0000 0.1670 1 Bi Bi2 3 0.0000 0.0000 0.7584 1 Te Te3 3 0.0000 0.0000 0.5823 1 ]
ALEX_PBE	agm006084989	HoTm12Co5	data_[Ho2Tm24Co10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.2963] _cell_length_b [9.3232] _cell_length_c [9.9092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [HoTm12Co5] _chemical_formula_sum '[Ho2 Tm24 Co10]' _cell_volume [858.8460] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Tm Tm1 8 0.0000 0.1913 0.2938 1 Tm Tm2 8 0.1881 0.5000 0.3142 1 Tm Tm3 8 0.2120 0.6821 0.0000 1 Co Co4 4 0.0000 0.3725 0.5000 1 Co Co5 4 0.0000 0.5000 0.1127 1 Co Co6 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003349580	Pm2(Cd2Ag)3	data_[Pm2Cd6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.1035] _cell_length_b [8.1035] _cell_length_c [4.6649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pm2(Cd2Ag)3] _chemical_formula_sum '[Pm2 Cd6 Ag3]' _cell_volume [265.2876] _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 [ Pm Pm0 2 0.3333 0.6667 0.0000 1 Cd Cd1 3 0.0000 0.2104 0.0000 1 Cd Cd2 3 0.0000 0.7404 0.5000 1 Ag Ag3 3 0.0000 0.4069 0.5000 1 ]
OQMD	555019	UCd2Rh	data_[U4Cd8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7915] _cell_length_b [6.7915] _cell_length_c [6.7915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [UCd2Rh] _chemical_formula_sum '[U4 Cd8 Rh4]' _cell_volume [313.2494] _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 [ U U0 4 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001587569	Ba2LiNiS	data_[Ba2Li1Ni1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9253] _cell_length_b [5.9253] _cell_length_c [4.1179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2LiNiS] _chemical_formula_sum '[Ba2 Li1 Ni1 S1]' _cell_volume [144.5771] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Li Li1 1 0.0000 0.0000 0.0000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm003170660	LiHg2Au	data_[Li1Hg2Au1] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2408] _cell_length_b [4.2408] _cell_length_c [4.1097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiHg2Au] _chemical_formula_sum '[Li1 Hg2 Au1]' _cell_volume [73.9111] _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 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001476747	MgCo2SnPt	data_[Mg1Co2Sn1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6014] _cell_length_b [4.6014] _cell_length_c [5.0854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgCo2SnPt] _chemical_formula_sum '[Mg1 Co2 Sn1 Pt1]' _cell_volume [107.6719] _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 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001992220	NbAl2Ni	data_[Nb3Al6Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0144] _cell_length_b [4.0144] _cell_length_c [12.9636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbAl2Ni] _chemical_formula_sum '[Nb3 Al6 Ni3]' _cell_volume [180.9234] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 3 0.0000 0.0000 0.0000 1 Al Al1 6 0.0000 0.0000 0.2215 1 Ni Ni2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm006134134	Mg5PaPd6	data_[Mg10Pa2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6722] _cell_length_b [6.4881] _cell_length_c [13.8301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mg5PaPd6] _chemical_formula_sum '[Mg10 Pa2 Pd12]' _cell_volume [419.2373] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.3330 1 Mg Mg1 4 0.0000 0.5000 0.3264 1 Mg Mg2 2 0.0000 0.5000 0.0000 1 Pa Pa3 2 0.0000 0.0000 0.0000 1 Pd Pd4 8 0.0000 0.2448 0.1650 1 Pd Pd5 4 0.0000 0.2404 0.5000 1 ]
ALEX_PBE	agm005107518	TbY2Ni	data_[Tb3Y6Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8087] _cell_length_b [3.8087] _cell_length_c [26.8234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbY2Ni] _chemical_formula_sum '[Tb3 Y6 Ni3]' _cell_volume [336.9754] _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 0.4984 1 Y Y1 3 0.0000 0.0000 0.7264 1 Y Y2 3 0.0000 0.0000 0.9409 1 Ni Ni3 3 0.0000 0.0000 0.3343 1 ]
OQMD	778813	YCrGaRh	data_[Y4Cr4Ga4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5118] _cell_length_b [6.5118] _cell_length_c [6.5118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YCrGaRh] _chemical_formula_sum '[Y4 Cr4 Ga4 Rh4]' _cell_volume [276.1254] _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 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002556315	Y3NiSn	data_[Y3Ni1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1823] _cell_length_b [5.1823] _cell_length_c [5.1823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Y3NiSn] _chemical_formula_sum '[Y3 Ni1 Sn1]' _cell_volume [139.1752] _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 3 0.0000 0.0000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003861254	BeSbIr2	data_[Be2Sb2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7778] _cell_length_b [3.7778] _cell_length_c [8.3744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeSbIr2] _chemical_formula_sum '[Be2 Sb2 Ir4]' _cell_volume [119.5153] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.7500 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 Ir Ir3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm003500494	Tm(AgI3)2	data_[Tm2Ag4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.6108] _cell_length_b [4.1958] _cell_length_c [12.5086] _cell_angle_alpha [90.0000] _cell_angle_beta [114.9546] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm(AgI3)2] _chemical_formula_sum '[Tm2 Ag4 I12]' _cell_volume [837.9892] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0565 0.0000 0.6824 1 I I2 4 0.0785 0.0000 0.2670 1 I I3 4 0.1245 0.5000 0.0084 1 I I4 4 0.1421 0.5000 0.6471 1 ]
ALEX_SCAN	agm004294274	TaMnMo2	data_[Ta1Mn1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.7170] _cell_length_b [4.3148] _cell_length_c [5.1111] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9638] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TaMnMo2] _chemical_formula_sum '[Ta1 Mn1 Mo2]' _cell_volume [59.0153] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5072 1 Mn Mn1 1 0.2441 0.0000 0.7487 1 Mo Mo2 1 0.7577 0.0000 0.2442 1 Mo Mo3 1 0.9982 0.5000 1.0000 1 ]
ALEX_PBE	agm005916655	BaVTe4	data_[Ba4V4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.8790] _cell_length_b [13.8153] _cell_length_c [6.4574] _cell_angle_alpha [90.0000] _cell_angle_beta [94.6355] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaVTe4] _chemical_formula_sum '[Ba4 V4 Te16]' _cell_volume [789.5147] _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 0.3647 0.2500 1 V V1 4 0.0000 0.0213 0.2500 1 Te Te2 8 0.1005 0.1425 0.5700 1 Te Te3 8 0.2059 0.4134 0.7779 1 ]
ALEX_PBE	agm002342067	KNdPdSe3	data_[K4Nd4Pd4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2758] _cell_length_b [15.9949] _cell_length_c [10.2931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KNdPdSe3] _chemical_formula_sum '[K4 Nd4 Pd4 Se12]' _cell_volume [703.9515] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2548 0.2500 1 Nd Nd1 4 0.0000 0.5000 0.0000 1 Pd Pd2 4 0.0000 0.0012 0.7500 1 Se Se3 8 0.0000 0.1173 0.5876 1 Se Se4 4 0.0000 0.4057 0.7500 1 ]
ALEX_PBE	agm005985524	Er2MgRh4	data_[Er6Mg3Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5150] _cell_length_b [4.5150] _cell_length_c [22.2711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er2MgRh4] _chemical_formula_sum '[Er6 Mg3 Rh12]' _cell_volume [393.1806] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 6 0.0000 0.0000 0.2446 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 Rh Rh2 6 0.0000 0.0000 0.1225 1 Rh Rh3 6 0.0000 0.0000 0.3733 1 ]
ALEX_PBE	agm006138045	Pr6Ga5Hg	data_[Pr12Ga10Hg2] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3195] _cell_length_b [15.9334] _cell_length_c [7.5066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr6Ga5Hg] _chemical_formula_sum '[Pr12 Ga10 Hg2]' _cell_volume [636.2360] _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 8 0.0000 0.1693 0.2521 1 Pr Pr1 4 0.0000 0.5000 0.2548 1 Ga Ga2 4 0.0000 0.3346 0.5000 1 Ga Ga3 4 0.0000 0.3370 0.0000 1 Ga Ga4 2 0.0000 0.0000 0.5000 1 Hg Hg5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004764481	CsRb2OsO4	data_[Cs2Rb4Os2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.6998] _cell_length_b [6.6998] _cell_length_c [7.9233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CsRb2OsO4] _chemical_formula_sum '[Cs2 Rb4 Os2 O8]' _cell_volume [355.6509] _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 0.0000 0.0000 0.0000 1 Rb Rb1 2 0.0000 0.0000 0.5000 1 Rb Rb2 2 0.0000 0.5000 0.2500 1 Os Os3 2 0.0000 0.5000 0.7500 1 O O4 8 0.1964 0.3036 0.7500 1 ]
ALEX_PBE	agm001671813	K2NaZnH	data_[K2Na1Zn1H1] 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 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5622] _cell_length_b [5.5622] _cell_length_c [4.9075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2NaZnH] _chemical_formula_sum '[K2 Na1 Zn1 H1]' _cell_volume [151.8279] _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 2 0.0000 0.5000 0.0000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002347732	NaYbBi	data_[Na4Yb4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Yb 1.1000 1.7500 1.0840 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0900] _cell_length_b [4.7875] _cell_length_c [9.6550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NaYbBi] _chemical_formula_sum '[Na4 Yb4 Bi4]' _cell_volume [373.9483] _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 0.1341 0.2500 0.9438 1 Yb Yb1 4 0.0448 0.2500 0.3240 1 Bi Bi2 4 0.2377 0.2500 0.6300 1 ]
ALEX_PBE	agm005567877	Mn2Pd2Au5	data_[Mn8Pd8Au20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.8351] _cell_length_b [8.5543] _cell_length_c [5.6426] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5855] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Mn2Pd2Au5] _chemical_formula_sum '[Mn8 Pd8 Au20]' _cell_volume [602.1932] _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 0.0224 0.3404 0.4941 1 Mn Mn1 4 0.1989 0.1658 0.3007 1 Pd Pd2 4 0.0291 0.3291 0.9967 1 Pd Pd3 4 0.3611 0.3319 0.1480 1 Au Au4 4 0.0322 0.0067 0.4671 1 Au Au5 4 0.1878 0.4911 0.3313 1 Au Au6 4 0.1928 0.1732 0.8014 1 Au Au7 4 0.3626 0.3321 0.6463 1 Au Au8 4 0.3630 0.0027 0.1504 1 ]
ALEX_PBE	agm002854846	SrMn2I	data_[Sr4Mn8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.9261] _cell_length_b [4.9261] _cell_length_c [20.1004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [SrMn2I] _chemical_formula_sum '[Sr4 Mn8 I4]' _cell_volume [487.7758] _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 Mn Mn1 8 0.0000 0.2500 0.1250 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005804822	La6ZnPd2	data_[La24Zn4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.8311] _cell_length_b [10.2485] _cell_length_c [10.7317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La6ZnPd2] _chemical_formula_sum '[La24 Zn4 Pd8]' _cell_volume [1081.2635] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.1885 0.2442 1 La La1 8 0.2004 0.5000 0.1689 1 La La2 8 0.2196 0.3273 0.5000 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 Zn Zn4 2 0.0000 0.0000 0.5000 1 Pd Pd5 4 0.0000 0.3418 0.0000 1 Pd Pd6 4 0.0000 0.5000 0.3668 1 ]
OQMD	537251	Nd2LuAg	data_[Nd8Lu4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Lu 1.2700 1.7500 1.0010 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6404] _cell_length_b [7.6404] _cell_length_c [7.6404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nd2LuAg] _chemical_formula_sum '[Nd8 Lu4 Ag4]' _cell_volume [446.0222] _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 8 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
OQMD	1043987	Sr2CoMo	data_[Sr8Co4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1674] _cell_length_b [7.1674] _cell_length_c [7.1674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr2CoMo] _chemical_formula_sum '[Sr8 Co4 Mo4]' _cell_volume [368.2050] _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 Sr Sr1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.2500 0.2500 0.7500 1 Mo Mo3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002477795	FeSb3Pd	data_[Fe1Sb3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1955] _cell_length_b [5.1955] _cell_length_c [5.1955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [FeSb3Pd] _chemical_formula_sum '[Fe1 Sb3 Pd1]' _cell_volume [140.2395] _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 [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Sb Sb1 3 0.0000 0.5000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]
OQMD	573852	CeTlSb	data_[Ce4Tl4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4194] _cell_length_b [7.4194] _cell_length_c [7.4194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeTlSb] _chemical_formula_sum '[Ce4 Tl4 Sb4]' _cell_volume [408.4263] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001693776	SrIrSCl2	data_[Sr1Ir1S1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9495] _cell_length_b [4.9495] _cell_length_c [4.6875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrIrSCl2] _chemical_formula_sum '[Sr1 Ir1 S1 Cl2]' _cell_volume [114.8300] _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 0.5000 0.5000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm002553388	Ni3IrSe	data_[Ni3Ir1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2487] _cell_length_b [4.2487] _cell_length_c [4.2487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ni3IrSe] _chemical_formula_sum '[Ni3 Ir1 Se1]' _cell_volume [76.6963] _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 [ Ni Ni0 3 0.0000 0.5000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004464071	MgPt	data_[Mg6Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.2611] _cell_length_b [7.2611] _cell_length_c [7.2611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [MgPt] _chemical_formula_sum '[Mg6 Pt6]' _cell_volume [382.8289] _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 [ Mg Mg0 6 0.0000 0.2500 0.5000 1 Pt Pt1 6 0.0000 0.5000 0.2500 1 ]
OQMD	824697	AlHO3	data_[Al1H1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5888] _cell_length_b [3.5888] _cell_length_c [3.6148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlHO3] _chemical_formula_sum '[Al1 H1 O3]' _cell_volume [46.5563] _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 0.5000 1 H H1 1 0.5000 0.5000 0.5000 1 O O2 2 0.0000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005079716	PrPuAuO6	data_[Pr2Pu2Au2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pu 1.2800 1.7500 0.9675 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.9639] _cell_length_b [5.9639] _cell_length_c [8.7550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PrPuAuO6] _chemical_formula_sum '[Pr2 Pu2 Au2 O12]' _cell_volume [269.6784] _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 0.3333 0.6667 0.2500 1 Pu Pu1 2 0.3333 0.6667 0.7500 1 Au Au2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0495 0.3798 0.6269 1 ]
ALEX_PBE	agm001003078	TiPtI	data_[Ti2Pt2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.5777] _cell_length_b [3.5777] _cell_length_c [12.2319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TiPtI] _chemical_formula_sum '[Ti2 Pt2 I2]' _cell_volume [135.5886] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.3683 1 Pt Pt1 1 0.3333 0.6667 0.0000 1 Pt Pt2 1 0.3333 0.6667 0.5000 1 I I3 2 0.3333 0.6667 0.2095 1 ]
ALEX_PBE	agm005087023	MnAlAgF6	data_[Mn2Al2Ag2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.4010] _cell_length_b [5.4010] _cell_length_c [10.1959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [MnAlAgF6] _chemical_formula_sum '[Mn2 Al2 Ag2 F12]' _cell_volume [257.5811] _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 [ Mn Mn0 2 0.3333 0.6667 0.2500 1 Al Al1 2 0.3333 0.6667 0.7500 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 F F3 12 0.0427 0.3951 0.6487 1 ]
ALEX_PBE	agm001841089	PuReMo	data_[Pu2Re2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1181] _cell_length_b [3.1181] _cell_length_c [11.3780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuReMo] _chemical_formula_sum '[Pu2 Re2 Mo2]' _cell_volume [110.6258] _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 [ Pu Pu0 2 0.0000 0.0000 0.0012 1 Re Re1 2 0.0000 0.0000 0.6869 1 Mo Mo2 2 0.0000 0.0000 0.3118 1 ]
ALEX_PBE	agm004840008	PrDy(PuAs2)2	data_[Pr1Dy1Pu2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2059] _cell_length_b [4.1820] _cell_length_c [7.2414] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5645] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [PrDy(PuAs2)2] _chemical_formula_sum '[Pr1 Dy1 Pu2 As4]' _cell_volume [205.6201] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.0000 1 Dy Dy1 1 0.5000 0.0000 0.5000 1 Pu Pu2 1 0.0000 0.0000 0.0000 1 Pu Pu3 1 0.0000 0.5000 0.5000 1 As As4 2 0.2392 0.0000 0.7406 1 As As5 2 0.2436 0.5000 0.2536 1 ]
ALEX_PBE	agm002627951	Rb3ZnCd	data_[Rb3Zn1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.8095] _cell_length_b [6.8095] _cell_length_c [6.8095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3ZnCd] _chemical_formula_sum '[Rb3 Zn1 Cd1]' _cell_volume [315.7568] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001533187	Ga2TcPO	data_[Ga2Tc1P1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9830] _cell_length_b [4.9830] _cell_length_c [3.2457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ga2TcPO] _chemical_formula_sum '[Ga2 Tc1 P1 O1]' _cell_volume [80.5927] _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 [ Ga Ga0 2 0.0000 0.5000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
OQMD	299923	AuCl3	data_[Au2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7282] _cell_length_b [3.7282] _cell_length_c [11.9156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [AuCl3] _chemical_formula_sum '[Au2 Cl6]' _cell_volume [165.6250] _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 [ Au Au0 2 0.0000 0.0000 0.0000 1 Cl Cl1 4 0.0000 0.5000 0.2500 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003454062	Th(PaS2)2	data_[Th4Pa8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8547] _cell_length_b [12.8371] _cell_length_c [13.0052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Th(PaS2)2] _chemical_formula_sum '[Th4 Pa8 S16]' _cell_volume [643.5336] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.3815 0.2500 1 Pa Pa1 8 0.0000 0.1377 0.0601 1 S S2 8 0.0000 0.2305 0.6321 1 S S3 4 0.0000 0.0448 0.2500 1 S S4 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm001132110	Pm2AgS	data_[Pm2Ag1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5809] _cell_length_b [3.5809] _cell_length_c [7.3179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2AgS] _chemical_formula_sum '[Pm2 Ag1 S1]' _cell_volume [93.8376] _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 [ Pm Pm0 2 0.5000 0.5000 0.2357 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003585527	K3CdHg8	data_[K9Cd3Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.3187] _cell_length_b [6.3187] _cell_length_c [32.0226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [K3CdHg8] _chemical_formula_sum '[K9 Cd3 Hg24]' _cell_volume [1107.2500] _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 0.3765 1 K K1 3 0.0000 0.0000 0.5051 1 K K2 3 0.0000 0.0000 0.9930 1 Cd Cd3 3 0.0000 0.0000 0.8713 1 Hg Hg4 9 0.0008 0.5004 0.9378 1 Hg Hg5 9 0.1673 0.3347 0.7713 1 Hg Hg6 3 0.0000 0.0000 0.1882 1 Hg Hg7 3 0.0000 0.0000 0.6885 1 ]
ALEX_PBE	agm002852086	MgTaSi2	data_[Mg4Ta4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1270] _cell_length_b [7.1270] _cell_length_c [5.6471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MgTaSi2] _chemical_formula_sum '[Mg4 Ta4 Si8]' _cell_volume [286.8372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Si Si2 8 0.2400 0.2500 0.1250 1 ]
ALEX_PBE	agm001261473	PaSiOs	data_[Pa1Si1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3337] _cell_length_b [4.3337] _cell_length_c [3.4450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PaSiOs] _chemical_formula_sum '[Pa1 Si1 Os1]' _cell_volume [56.0312] _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 0.0000 0.0000 0.5000 1 Si Si1 1 0.6667 0.3333 0.0000 1 Os Os2 1 0.3333 0.6667 0.0000 1 ]
OQMD	1458779	SrVB4	data_[Sr2V2B8] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0893] _cell_length_b [5.5682] _cell_length_c [7.4560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SrVB4] _chemical_formula_sum '[Sr2 V2 B8]' _cell_volume [128.2564] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 V V1 2 0.0000 0.0000 0.5000 1 B B2 8 0.0000 0.3404 0.2374 1 ]
ALEX_PBE	agm003338453	Pm3(Cd2Ga)2	data_[Pm6Cd8Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1005] _cell_length_b [4.8449] _cell_length_c [9.1358] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0864] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3(Cd2Ga)2] _chemical_formula_sum '[Pm6 Cd8 Ga4]' _cell_volume [441.2792] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1662 0.5000 0.1680 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0711 0.0000 0.9004 1 Cd Cd3 4 0.2064 0.5000 0.5438 1 Ga Ga4 4 0.1072 0.5000 0.7743 1 ]
ALEX_PBE	agm001331922	SmTmThCd	data_[Sm4Tm4Th4Cd4] 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 Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7752] _cell_length_b [7.7752] _cell_length_c [7.7752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmTmThCd] _chemical_formula_sum '[Sm4 Tm4 Th4 Cd4]' _cell_volume [470.0434] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Th Th2 4 0.2500 0.2500 0.7500 1 Cd Cd3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm006086842	Rb4NaBr5	data_[Rb12Na3Br15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8043] _cell_length_b [4.8043] _cell_length_c [59.4528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4NaBr5] _chemical_formula_sum '[Rb12 Na3 Br15]' _cell_volume [1188.4182] _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 [ Rb Rb0 6 0.0000 0.0000 0.1051 1 Rb Rb1 6 0.0000 0.0000 0.2981 1 Na Na2 3 -0.0000 -0.0000 0.5000 1 Br Br3 6 0.0000 0.0000 0.1926 1 Br Br4 6 0.0000 0.0000 0.4039 1 Br Br5 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003697883	Li8In6Ga	data_[Li24In18Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.6012] _cell_length_b [7.6012] _cell_length_c [18.2883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li8In6Ga] _chemical_formula_sum '[Li24 In18 Ga3]' _cell_volume [915.0924] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 18 0.0466 0.2593 0.1226 1 Li Li1 6 0.0000 0.0000 0.4128 1 In In2 18 0.0054 0.2476 0.2783 1 Ga Ga3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004040788	Y2AgRu	data_[Y4Ag2Ru2] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2168] _cell_length_b [4.2168] _cell_length_c [9.8142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Y2AgRu] _chemical_formula_sum '[Y4 Ag2 Ru2]' _cell_volume [174.5115] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.5000 1 Y Y1 2 0.0000 0.5000 0.2500 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Ru Ru3 2 0.0000 0.5000 0.7500 1 ]
OQMD	1470976	K2B5Os3	data_[K4B10Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [11.1175] _cell_length_b [4.0958] _cell_length_c [7.7645] _cell_angle_alpha [90.0000] _cell_angle_beta [123.4070] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [K2B5Os3] _chemical_formula_sum '[K4 B10 Os6]' _cell_volume [295.1485] _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 4 0.1767 0.7870 0.3029 1 B B1 4 0.0354 0.5105 0.6260 1 B B2 4 0.1413 0.7899 0.8163 1 B B3 2 0.0000 0.2856 0.0000 1 Os Os4 4 0.1388 0.2706 0.9101 1 Os Os5 2 0.0000 0.0030 0.5000 1 ]
OQMD	1220192	EuNi	data_[Eu2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.6919] _cell_length_b [3.4407] _cell_length_c [4.8210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [EuNi] _chemical_formula_sum '[Eu2 Ni2]' _cell_volume [77.8275] _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 [ Eu Eu0 2 0.2500 0.0000 0.7246 1 Ni Ni1 2 0.2500 0.5000 0.1864 1 ]
ALEX_PBE	agm002012769	Ac2PrZr	data_[Ac6Pr3Zr3] 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 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6291] _cell_length_b [3.6291] _cell_length_c [38.2741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2PrZr] _chemical_formula_sum '[Ac6 Pr3 Zr3]' _cell_volume [436.5528] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.0834 1 Pr Pr1 3 -0.0000 -0.0000 0.5000 1 Zr Zr2 3 0.0000 0.0000 0.0000 1 ]
OQMD	836161	CrSiHg	data_[Cr4Si4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1204] _cell_length_b [6.1204] _cell_length_c [6.1204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrSiHg] _chemical_formula_sum '[Cr4 Si4 Hg4]' _cell_volume [229.2643] _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 [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm002800602	BeGa2Sb	data_[Be4Ga8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0198] _cell_length_b [6.0198] _cell_length_c [10.5128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BeGa2Sb] _chemical_formula_sum '[Be4 Ga8 Sb4]' _cell_volume [380.9667] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.5000 1 Ga Ga1 8 0.1946 0.2500 0.6250 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005280171	NaHfNbSnO6	data_[Na4Hf4Nb4Sn4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1576] _cell_length_b [8.1576] _cell_length_c [8.1576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaHfNbSnO6] _chemical_formula_sum '[Na4 Hf4 Nb4 Sn4 O24]' _cell_volume [542.8500] _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 Hf Hf1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 O O4 24 0.0000 0.0000 0.2539 1 ]
ALEX_PBE	agm001475394	RbNaBeAu2	data_[Rb1Na1Be1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4286] _cell_length_b [5.4286] _cell_length_c [5.9560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbNaBeAu2] _chemical_formula_sum '[Rb1 Na1 Be1 Au2]' _cell_volume [175.5205] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Na Na1 1 0.0000 0.0000 0.0000 1 Be Be2 1 0.5000 0.5000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005126991	LaNdN2	data_[La3Nd3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6229] _cell_length_b [3.6229] _cell_length_c [18.8994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaNdN2] _chemical_formula_sum '[La3 Nd3 N6]' _cell_volume [214.8304] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.3259 1 Nd Nd1 3 0.0000 0.0000 0.4956 1 N N2 3 0.0000 0.0000 0.7564 1 N N3 3 0.0000 0.0000 0.9221 1 ]
OQMD	931435	MgBeOs	data_[Mg4Be4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.5441] _cell_length_b [5.5441] _cell_length_c [5.5441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgBeOs] _chemical_formula_sum '[Mg4 Be4 Os4]' _cell_volume [170.4054] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm002439358	Ca3ZrCd	data_[Ca3Zr1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7179] _cell_length_b [5.7179] _cell_length_c [5.7179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3ZrCd] _chemical_formula_sum '[Ca3 Zr1 Cd1]' _cell_volume [186.9454] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.5000 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm005720739	In16AgHg12	data_[In32Ag2Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.5965] _cell_length_b [15.4428] _cell_length_c [9.6053] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0622] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [In16AgHg12] _chemical_formula_sum '[In32 Ag2 Hg24]' _cell_volume [1531.8132] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0300 0.3217 0.3326 1 In In1 4 0.0812 0.3715 0.9896 1 In In2 4 0.1816 0.2090 0.6824 1 In In3 4 0.3135 0.3905 0.3833 1 In In4 4 0.3634 0.3038 0.0353 1 In In5 4 0.4037 0.1844 0.5797 1 In In6 2 0.0892 0.0000 0.0745 1 In In7 2 0.2305 0.0000 0.6620 1 In In8 2 0.3681 0.0000 0.3516 1 In In9 2 0.4748 0.5000 0.6980 1 Ag Ag10 2 0.0707 0.5000 0.2263 1 Hg Hg11 4 0.0189 0.1803 0.8566 1 Hg Hg12 4 0.0685 0.1075 0.3617 1 Hg Hg13 4 0.2205 0.2073 0.2190 1 Hg Hg14 4 0.2218 0.4021 0.6715 1 Hg Hg15 4 0.3180 0.0989 0.9917 1 Hg Hg16 2 0.0060 0.5000 0.7198 1 Hg Hg17 2 0.3186 0.5000 0.0612 1 ]
ALEX_PBE	agm004744913	LiSm(GaAu)2	data_[Li1Sm1Ga2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5187] _cell_length_b [4.5187] _cell_length_c [6.5987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiSm(GaAu)2] _chemical_formula_sum '[Li1 Sm1 Ga2 Au2]' _cell_volume [116.6866] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.3333 0.6667 0.7056 1 Au Au3 2 0.3333 0.6667 0.2794 1 ]
ALEX_PBE	agm001080383	Pu4H2N	data_[Pu8H4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6734] _cell_length_b [4.6734] _cell_length_c [11.5822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pu4H2N] _chemical_formula_sum '[Pu8 H4 N2]' _cell_volume [252.9657] _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 [ Pu Pu0 4 0.0000 0.0000 0.2258 1 Pu Pu1 4 0.0000 0.5000 0.0000 1 H H2 4 0.0000 0.0000 0.4196 1 N N3 2 0.0000 0.0000 0.0000 1 ]
MP	mp-1079618	TbAl4	data_[Tb4Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.4485] _cell_length_b [6.3001] _cell_length_c [13.7118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [TbAl4] _chemical_formula_sum '[Tb4 Al16]' _cell_volume [384.2890] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2500 0.8869 1 Al Al1 8 0.0000 0.0348 0.3016 1 Al Al2 4 0.0000 0.0000 0.5000 1 Al Al3 4 0.0000 0.2500 0.1122 1 ]
ALEX_SCAN	agm004202341	LiLa2Br	data_[Li2La4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.8042] _cell_length_b [6.2155] _cell_length_c [9.8805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [LiLa2Br] _chemical_formula_sum '[Li2 La4 Br2]' _cell_volume [233.6261] _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 0.4489 1 La La1 2 0.0000 0.0000 0.0256 1 La La2 2 0.0000 0.5000 0.7530 1 Br Br3 2 0.0000 0.5000 0.2726 1 ]
ALEX_PBE	agm005847540	Tb(PrTm2)2	data_[Tb2Pr4Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.7425] _cell_length_b [8.4587] _cell_length_c [9.2307] _cell_angle_alpha [65.6524] _cell_angle_beta [72.0811] _cell_angle_gamma [77.3862] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Tb(PrTm2)2] _chemical_formula_sum '[Tb2 Pr4 Tm8]' _cell_volume [453.8114] _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 1 0.0036 0.9743 0.0224 1 Tb Tb1 1 0.8105 0.2080 0.4767 1 Pr Pr2 1 0.1485 0.5376 0.3123 1 Pr Pr3 1 0.2436 0.9275 0.3319 1 Pr Pr4 1 0.4360 0.6826 0.8813 1 Pr Pr5 1 0.9582 0.7810 0.7603 1 Tm Tm6 1 0.0988 0.3477 0.0466 1 Tm Tm7 1 0.2953 0.1181 0.5955 1 Tm Tm8 1 0.3896 0.4901 0.6206 1 Tm Tm9 1 0.5304 0.0699 0.9051 1 Tm Tm10 1 0.5827 0.2558 0.1659 1 Tm Tm11 1 0.6745 0.6364 0.1912 1 Tm Tm12 1 0.7166 0.8259 0.4515 1 Tm Tm13 1 0.8618 0.3951 0.7386 1 ]
ALEX_PBE	agm001304090	NdErCoPt	data_[Nd4Er4Co4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9506] _cell_length_b [6.9506] _cell_length_c [6.9506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdErCoPt] _chemical_formula_sum '[Nd4 Er4 Co4 Pt4]' _cell_volume [335.7829] _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 0.7500 1 Er Er1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004235977	BaBe2Rh	data_[Ba1Be2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8737] _cell_length_b [5.1851] _cell_length_c [4.4230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaBe2Rh] _chemical_formula_sum '[Ba1 Be2 Rh1]' _cell_volume [88.8367] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.2625 1 Be Be1 1 0.0000 0.0000 0.9990 1 Be Be2 1 0.5000 0.0000 0.7330 1 Rh Rh3 1 0.0000 0.0000 0.5054 1 ]
QE_TB	JQE-402323	CsPt	data_[Cs1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.8241] _cell_length_b [4.7400] _cell_length_c [4.8832] _cell_angle_alpha [71.1135] _cell_angle_beta [72.5203] _cell_angle_gamma [79.5007] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CsPt] _chemical_formula_sum '[Cs1 Pt1]' _cell_volume [79.5275] _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 1 0.0000 0.5000 0.0000 1 Pt Pt1 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE	agm001491090	AlNiRuSe2	data_[Al1Ni1Ru1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7816] _cell_length_b [4.7816] _cell_length_c [4.4010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlNiRuSe2] _chemical_formula_sum '[Al1 Ni1 Ru1 Se2]' _cell_volume [100.6226] _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 Ni Ni1 1 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm003369664	Pm5(Pr6Cd)2	data_[Pm10Pr24Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9041] _cell_length_b [9.3963] _cell_length_c [8.7463] _cell_angle_alpha [90.0000] _cell_angle_beta [93.6654] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm5(Pr6Cd)2] _chemical_formula_sum '[Pm10 Pr24 Cd4]' _cell_volume [1304.3611] _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 8 0.1271 0.3053 0.6796 1 Pr Pr1 8 0.1453 0.1849 0.2360 1 Pr Pr2 4 0.0572 0.5000 0.3311 1 Pr Pr3 4 0.0778 0.0000 0.8825 1 Pm Pm4 4 0.1983 0.5000 0.0233 1 Pm Pm5 4 0.2322 0.0000 0.5734 1 Pm Pm6 2 0.0000 0.0000 0.5000 1 Cd Cd7 4 0.0000 0.3328 0.0000 1 ]
ALEX_PBE	agm003138699	BiRhS2	data_[Bi4Rh4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.8056] _cell_length_b [3.5687] _cell_length_c [9.2364] _cell_angle_alpha [90.0000] _cell_angle_beta [121.7474] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [BiRhS2] _chemical_formula_sum '[Bi4 Rh4 S8]' _cell_volume [330.9147] _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 [ Bi Bi0 2 0.2281 0.0000 0.0297 1 Bi Bi1 2 0.3068 0.0000 0.6429 1 Rh Rh2 2 0.4238 0.5000 0.5166 1 Rh Rh3 2 0.4978 0.0000 0.1834 1 S S4 2 0.0426 0.0000 0.3712 1 S S5 2 0.0684 0.5000 0.6879 1 S S6 2 0.2259 0.5000 0.2513 1 S S7 2 0.4440 0.5000 0.9839 1 ]
ALEX_PBE	agm005488626	OsRu3	data_[Os4Ru12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.4472] _cell_length_b [7.4389] _cell_length_c [4.3913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [OsRu3] _chemical_formula_sum '[Os4 Ru12]' _cell_volume [243.2736] _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 [ Ru Ru0 8 0.1671 0.2491 0.2500 1 Os Os1 4 0.0000 0.0839 0.7500 1 Ru Ru2 4 0.0000 0.4173 0.7500 1 ]
ALEX_PBE	agm003343575	Sr2Bi5Pd3	data_[Sr8Bi20Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [11.4038] _cell_length_b [13.5864] _cell_length_c [7.2522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Sr2Bi5Pd3] _chemical_formula_sum '[Sr8 Bi20 Pd12]' _cell_volume [1123.6259] _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 8 0.2308 0.3528 0.5000 1 Bi Bi1 8 0.0000 0.2265 0.2500 1 Bi Bi2 8 0.1646 0.0841 0.5000 1 Bi Bi3 4 0.0000 0.5000 0.2500 1 Pd Pd4 8 0.1037 0.3594 0.0000 1 Pd Pd5 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE	agm005024025	CsYInTe3	data_[Cs2Y2In2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.5180] _cell_length_b [4.3914] _cell_length_c [11.1614] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4567] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsYInTe3] _chemical_formula_sum '[Cs2 Y2 In2 Te6]' _cell_volume [489.0052] _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 0.3079 0.2500 0.2653 1 Y Y1 2 0.1429 0.7500 0.6476 1 In In2 2 0.3837 0.2500 0.9290 1 Te Te3 2 0.0626 0.7500 0.3589 1 Te Te4 2 0.1973 0.7500 0.9392 1 Te Te5 2 0.3607 0.2500 0.6640 1 ]
ALEX_PBE	agm005461219	Tc2Ir	data_[Tc4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3419] _cell_length_b [4.3419] _cell_length_c [5.4273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Tc2Ir] _chemical_formula_sum '[Tc4 Ir2]' _cell_volume [88.6061] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.0000 1 Tc Tc1 2 0.3333 0.6667 0.7500 1 Ir Ir2 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE	agm001389616	ScVCoOs	data_[Sc4V4Co4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1298] _cell_length_b [6.1298] _cell_length_c [6.1298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScVCoOs] _chemical_formula_sum '[Sc4 V4 Co4 Os4]' _cell_volume [230.3195] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 V V1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
OQMD	1571122	ErLu2P3	data_[Er1Lu2P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9331] _cell_length_b [3.9331] _cell_length_c [9.6248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [ErLu2P3] _chemical_formula_sum '[Er1 Lu2 P3]' _cell_volume [128.9399] _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 [ Er Er0 1 0.0000 0.0000 0.5000 1 Lu Lu1 2 0.3333 0.6667 0.8344 1 P P2 2 0.3333 0.6667 0.3306 1 P P3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005485796	Rh4Au3	data_[Rh8Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3410] _cell_length_b [3.3410] _cell_length_c [20.0941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rh4Au3] _chemical_formula_sum '[Rh8 Au6]' _cell_volume [224.2927] _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 [ Rh Rh0 4 0.0000 0.0000 0.1360 1 Rh Rh1 4 0.0000 0.0000 0.4258 1 Au Au2 4 0.0000 0.0000 0.2886 1 Au Au3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003984594	Li2CuW	data_[Li4Cu2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.5419] _cell_length_b [4.6845] _cell_length_c [9.6290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li2CuW] _chemical_formula_sum '[Li4 Cu2 W2]' _cell_volume [114.6590] _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 0.0000 0.5000 0.2704 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm006072314	Ca5TbPt6	data_[Ca10Tb2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.9265] _cell_length_b [14.7643] _cell_length_c [7.0638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ca5TbPt6] _chemical_formula_sum '[Ca10 Tb2 Pt12]' _cell_volume [513.7916] _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 0.3292 0.0000 1 Ca Ca1 4 0.0000 0.3336 0.5000 1 Ca Ca2 2 0.0000 0.0000 0.5000 1 Tb Tb3 2 0.0000 0.0000 0.0000 1 Pt Pt4 8 0.0000 0.1611 0.2470 1 Pt Pt5 4 0.0000 0.5000 0.2353 1 ]
ALEX_PBE	agm004689853	Na3Tb3BiSe8	data_[Na9Tb9Bi3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2959] _cell_length_b [8.2959] _cell_length_c [21.2324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3Tb3BiSe8] _chemical_formula_sum '[Na9 Tb9 Bi3 Se24]' _cell_volume [1265.4814] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1 Tb Tb1 9 0.0000 0.5000 0.0000 1 Bi Bi2 3 -0.0000 -0.0000 0.0000 1 Se Se3 18 0.0018 0.5009 0.2565 1 Se Se4 6 0.0000 0.0000 0.2568 1 ]
OQMD	1067560	UTcNO	data_[U4Tc4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.5026] _cell_length_b [8.0180] _cell_length_c [5.1672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [UTcNO] _chemical_formula_sum '[U4 Tc4 N4 O4]' _cell_volume [227.9738] _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 [ U U0 4 0.0194 0.8283 0.3474 1 Tc Tc1 4 0.1118 0.5170 0.0477 1 N N2 4 0.1087 0.6627 0.7176 1 O O3 4 0.2458 0.0159 0.0897 1 ]
OQMD	546238	PuBi2Pt	data_[Pu4Bi8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3107] _cell_length_b [7.3107] _cell_length_c [7.3107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PuBi2Pt] _chemical_formula_sum '[Pu4 Bi8 Pt4]' _cell_volume [390.7301] _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 Bi Bi1 8 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
OQMD	1553161	PrGd(CoGe)2	data_[Pr1Gd1Co2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1334] _cell_length_b [4.1334] _cell_length_c [6.7983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [PrGd(CoGe)2] _chemical_formula_sum '[Pr1 Gd1 Co2 Ge2]' _cell_volume [116.1488] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.6812 1 Gd Gd1 1 0.0000 0.0000 0.3027 1 Co Co2 2 0.0000 0.5000 0.0039 1 Ge Ge3 1 0.0000 0.0000 0.8159 1 Ge Ge4 1 0.5000 0.5000 0.1924 1 ]
OQMD	1019216	MgSbPd2	data_[Mg4Sb4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6753] _cell_length_b [7.4062] _cell_length_c [6.0538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MgSbPd2] _chemical_formula_sum '[Mg4 Sb4 Pd8]' _cell_volume [299.2922] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0304 0.2500 0.3205 1 Sb Sb1 4 0.1010 0.7500 0.1631 1 Pd Pd2 8 0.2245 0.0489 0.9705 1 ]
ALEX_SCAN	agm002350576	UPS	data_[U4P4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1667] _cell_length_b [3.5745] _cell_length_c [8.2522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [UPS] _chemical_formula_sum '[U4 P4 S4]' _cell_volume [211.4010] _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 [ U U0 4 0.2118 0.7500 0.8551 1 P P1 4 0.0860 0.7500 0.5447 1 S S2 4 0.0692 0.7500 0.1709 1 ]

ALEX_PBE

agm004961654

K2GaBiI6

data_[K6Ga3Bi3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.5535] _cell_length_b [8.5535] _cell_length_c [21.8945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [K2GaBiI6] _chemical_formula_sum '[K6 Ga3 Bi3 I18]' _cell_volume [1387.2428] _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 0.4672 1 K K1 3 0.0000 0.0000 0.9733 1 Ga Ga2 3 0.0000 0.0000 0.1811 1 Bi Bi3 3 0.0000 0.0000 0.6767 1 I I4 9 0.0039 0.4060 0.4226 1 I I5 9 0.0732 0.7243 0.2574 1 ]

ALEX_PBE

agm002832494

HfGaTc2

data_[Hf4Ga4Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.0734] _cell_length_b [7.0734] _cell_length_c [5.5457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfGaTc2] _chemical_formula_sum '[Hf4 Ga4 Tc8]' _cell_volume [277.4709] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Tc Tc2 8 0.2211 0.7500 0.6250 1 ]

ALEX_PBE

agm003031713

InAgSn

data_[In4Ag4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [5.7610] _cell_length_b [7.0071] _cell_length_c [7.0364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [InAgSn] _chemical_formula_sum '[In4 Ag4 Sn4]' _cell_volume [284.0474] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.2500 0.1572 0.2129 1 Ag Ag1 4 0.0000 0.0000 0.8716 1 Sn Sn2 4 0.2500 0.6531 0.0246 1 ]

OQMD

1737670

Tl2ReBr6

data_[Tl4Re2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [7.3340] _cell_length_b [7.3340] _cell_length_c [10.9285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [128] _chemical_formula_structural [Tl2ReBr6] _chemical_formula_sum '[Tl4 Re2 Br12]' _cell_volume [587.8139] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.5000 0.2500 1 Re Re1 2 0.0000 0.0000 0.0000 1 Br Br2 8 0.1920 0.7143 0.0000 1 Br Br3 4 0.0000 0.0000 0.2318 1 ]

ALEX_PBE

agm004916048

KSm(PbCl4)2

data_[K1Sm1Pb2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.6118] _cell_length_b [8.9361] _cell_length_c [6.8758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.7963] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KSm(PbCl4)2] _chemical_formula_sum '[K1 Sm1 Pb2 Cl8]' _cell_volume [406.2030] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.0000 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.5000 0.2528 0.5000 1 Cl Cl3 4 0.2305 0.2204 0.1610 1 Cl Cl4 2 0.2495 0.0000 0.6836 1 Cl Cl5 2 0.2797 0.5000 0.6431 1 ]

QE_TB

JQE-373307

CoSe2

data_[Co2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.6624] _cell_length_b [3.0709] _cell_length_c [9.9795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CoSe2] _chemical_formula_sum '[Co2 Se4]' _cell_volume [81.5924] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.5000 0.0000 0.9756 1 Se Se1 2 0.0000 0.0000 0.5837 1 Se Se2 2 0.5000 0.0000 0.3157 1 ]

ALEX_PBE

agm006051218

PmDy4Tm15

data_[Pm1Dy4Tm15] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9570] _cell_length_b [4.9570] _cell_length_c [24.7758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmDy4Tm15] _chemical_formula_sum '[Pm1 Dy4 Tm15]' _cell_volume [608.7849] _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 [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.2007 1 Dy Dy2 2 0.0000 0.0000 0.4003 1 Tm Tm3 4 0.0000 0.5000 0.1012 1 Tm Tm4 4 0.0000 0.5000 0.3005 1 Tm Tm5 2 0.0000 0.5000 0.5000 1 Tm Tm6 2 0.5000 0.5000 0.2010 1 Tm Tm7 2 0.5000 0.5000 0.4002 1 Tm Tm8 1 0.5000 0.5000 0.0000 1 ]

QE_TB

JQE-391261

CrSb2

data_[Cr1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.4668] _cell_length_b [8.4668] _cell_length_c [10.5835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrSb2] _chemical_formula_sum '[Cr1 Sb2]' _cell_volume [758.7059] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.0000 0.2495 1 ]

ALEX_PBE

agm004207051

LiOsSe2

data_[Li4Os4Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3871] _cell_length_b [6.3871] _cell_length_c [6.3871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiOsSe2] _chemical_formula_sum '[Li4 Os4 Se8]' _cell_volume [260.5616] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Os Os1 4 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.5000 1 Se Se3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm001449753

KFe2AgRh

data_[K1Fe2Ag1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7367] _cell_length_b [4.7367] _cell_length_c [5.3330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KFe2AgRh] _chemical_formula_sum '[K1 Fe2 Ag1 Rh1]' _cell_volume [119.6538] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 Rh Rh3 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm003598366

ThMgAu

data_[Th4Mg4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2078] _cell_length_b [4.0839] _cell_length_c [7.9185] _cell_angle_alpha [90.0000] _cell_angle_beta [124.2130] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ThMgAu] _chemical_formula_sum '[Th4 Mg4 Au4]' _cell_volume [299.7193] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0766 0.5000 0.8299 1 Mg Mg1 4 0.1724 0.0000 0.5681 1 Au Au2 4 0.1490 0.0000 0.1831 1 ]

ALEX_PBE

agm005190950

NdHoBiTe

data_[Nd3Ho3Bi3Te3] 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 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3830] _cell_length_b [4.3830] _cell_length_c [23.2144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NdHoBiTe] _chemical_formula_sum '[Nd3 Ho3 Bi3 Te3]' _cell_volume [386.2098] _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 [ Nd Nd0 3 0.0000 0.0000 0.3397 1 Ho Ho1 3 0.0000 0.0000 0.1670 1 Bi Bi2 3 0.0000 0.0000 0.7584 1 Te Te3 3 0.0000 0.0000 0.5823 1 ]

ALEX_PBE

agm006084989

HoTm12Co5

data_[Ho2Tm24Co10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.2963] _cell_length_b [9.3232] _cell_length_c [9.9092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [HoTm12Co5] _chemical_formula_sum '[Ho2 Tm24 Co10]' _cell_volume [858.8460] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Tm Tm1 8 0.0000 0.1913 0.2938 1 Tm Tm2 8 0.1881 0.5000 0.3142 1 Tm Tm3 8 0.2120 0.6821 0.0000 1 Co Co4 4 0.0000 0.3725 0.5000 1 Co Co5 4 0.0000 0.5000 0.1127 1 Co Co6 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003349580

Pm2(Cd2Ag)3

data_[Pm2Cd6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.1035] _cell_length_b [8.1035] _cell_length_c [4.6649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pm2(Cd2Ag)3] _chemical_formula_sum '[Pm2 Cd6 Ag3]' _cell_volume [265.2876] _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 [ Pm Pm0 2 0.3333 0.6667 0.0000 1 Cd Cd1 3 0.0000 0.2104 0.0000 1 Cd Cd2 3 0.0000 0.7404 0.5000 1 Ag Ag3 3 0.0000 0.4069 0.5000 1 ]

OQMD

555019

UCd2Rh

data_[U4Cd8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7915] _cell_length_b [6.7915] _cell_length_c [6.7915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [UCd2Rh] _chemical_formula_sum '[U4 Cd8 Rh4]' _cell_volume [313.2494] _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 [ U U0 4 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001587569

Ba2LiNiS

data_[Ba2Li1Ni1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9253] _cell_length_b [5.9253] _cell_length_c [4.1179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2LiNiS] _chemical_formula_sum '[Ba2 Li1 Ni1 S1]' _cell_volume [144.5771] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Li Li1 1 0.0000 0.0000 0.0000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm003170660

LiHg2Au

data_[Li1Hg2Au1] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2408] _cell_length_b [4.2408] _cell_length_c [4.1097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiHg2Au] _chemical_formula_sum '[Li1 Hg2 Au1]' _cell_volume [73.9111] _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 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001476747

MgCo2SnPt

data_[Mg1Co2Sn1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6014] _cell_length_b [4.6014] _cell_length_c [5.0854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgCo2SnPt] _chemical_formula_sum '[Mg1 Co2 Sn1 Pt1]' _cell_volume [107.6719] _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 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001992220

NbAl2Ni

data_[Nb3Al6Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0144] _cell_length_b [4.0144] _cell_length_c [12.9636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbAl2Ni] _chemical_formula_sum '[Nb3 Al6 Ni3]' _cell_volume [180.9234] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 3 0.0000 0.0000 0.0000 1 Al Al1 6 0.0000 0.0000 0.2215 1 Ni Ni2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm006134134

Mg5PaPd6

data_[Mg10Pa2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6722] _cell_length_b [6.4881] _cell_length_c [13.8301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mg5PaPd6] _chemical_formula_sum '[Mg10 Pa2 Pd12]' _cell_volume [419.2373] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.3330 1 Mg Mg1 4 0.0000 0.5000 0.3264 1 Mg Mg2 2 0.0000 0.5000 0.0000 1 Pa Pa3 2 0.0000 0.0000 0.0000 1 Pd Pd4 8 0.0000 0.2448 0.1650 1 Pd Pd5 4 0.0000 0.2404 0.5000 1 ]

ALEX_PBE

agm005107518

TbY2Ni

data_[Tb3Y6Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8087] _cell_length_b [3.8087] _cell_length_c [26.8234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbY2Ni] _chemical_formula_sum '[Tb3 Y6 Ni3]' _cell_volume [336.9754] _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 0.4984 1 Y Y1 3 0.0000 0.0000 0.7264 1 Y Y2 3 0.0000 0.0000 0.9409 1 Ni Ni3 3 0.0000 0.0000 0.3343 1 ]

OQMD

778813

YCrGaRh

data_[Y4Cr4Ga4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5118] _cell_length_b [6.5118] _cell_length_c [6.5118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YCrGaRh] _chemical_formula_sum '[Y4 Cr4 Ga4 Rh4]' _cell_volume [276.1254] _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 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002556315

Y3NiSn

data_[Y3Ni1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1823] _cell_length_b [5.1823] _cell_length_c [5.1823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Y3NiSn] _chemical_formula_sum '[Y3 Ni1 Sn1]' _cell_volume [139.1752] _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 3 0.0000 0.0000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003861254

BeSbIr2

data_[Be2Sb2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7778] _cell_length_b [3.7778] _cell_length_c [8.3744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeSbIr2] _chemical_formula_sum '[Be2 Sb2 Ir4]' _cell_volume [119.5153] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.7500 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 Ir Ir3 2 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm003500494

Tm(AgI3)2

data_[Tm2Ag4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.6108] _cell_length_b [4.1958] _cell_length_c [12.5086] _cell_angle_alpha [90.0000] _cell_angle_beta [114.9546] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm(AgI3)2] _chemical_formula_sum '[Tm2 Ag4 I12]' _cell_volume [837.9892] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0565 0.0000 0.6824 1 I I2 4 0.0785 0.0000 0.2670 1 I I3 4 0.1245 0.5000 0.0084 1 I I4 4 0.1421 0.5000 0.6471 1 ]

ALEX_SCAN

agm004294274

TaMnMo2

data_[Ta1Mn1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.7170] _cell_length_b [4.3148] _cell_length_c [5.1111] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9638] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TaMnMo2] _chemical_formula_sum '[Ta1 Mn1 Mo2]' _cell_volume [59.0153] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5072 1 Mn Mn1 1 0.2441 0.0000 0.7487 1 Mo Mo2 1 0.7577 0.0000 0.2442 1 Mo Mo3 1 0.9982 0.5000 1.0000 1 ]

ALEX_PBE

agm005916655

BaVTe4

data_[Ba4V4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.8790] _cell_length_b [13.8153] _cell_length_c [6.4574] _cell_angle_alpha [90.0000] _cell_angle_beta [94.6355] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaVTe4] _chemical_formula_sum '[Ba4 V4 Te16]' _cell_volume [789.5147] _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 0.3647 0.2500 1 V V1 4 0.0000 0.0213 0.2500 1 Te Te2 8 0.1005 0.1425 0.5700 1 Te Te3 8 0.2059 0.4134 0.7779 1 ]

ALEX_PBE

agm002342067

KNdPdSe3

data_[K4Nd4Pd4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2758] _cell_length_b [15.9949] _cell_length_c [10.2931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KNdPdSe3] _chemical_formula_sum '[K4 Nd4 Pd4 Se12]' _cell_volume [703.9515] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2548 0.2500 1 Nd Nd1 4 0.0000 0.5000 0.0000 1 Pd Pd2 4 0.0000 0.0012 0.7500 1 Se Se3 8 0.0000 0.1173 0.5876 1 Se Se4 4 0.0000 0.4057 0.7500 1 ]

ALEX_PBE

agm005985524

Er2MgRh4

data_[Er6Mg3Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5150] _cell_length_b [4.5150] _cell_length_c [22.2711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er2MgRh4] _chemical_formula_sum '[Er6 Mg3 Rh12]' _cell_volume [393.1806] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 6 0.0000 0.0000 0.2446 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 Rh Rh2 6 0.0000 0.0000 0.1225 1 Rh Rh3 6 0.0000 0.0000 0.3733 1 ]

ALEX_PBE

agm006138045

Pr6Ga5Hg

data_[Pr12Ga10Hg2] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3195] _cell_length_b [15.9334] _cell_length_c [7.5066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr6Ga5Hg] _chemical_formula_sum '[Pr12 Ga10 Hg2]' _cell_volume [636.2360] _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 8 0.0000 0.1693 0.2521 1 Pr Pr1 4 0.0000 0.5000 0.2548 1 Ga Ga2 4 0.0000 0.3346 0.5000 1 Ga Ga3 4 0.0000 0.3370 0.0000 1 Ga Ga4 2 0.0000 0.0000 0.5000 1 Hg Hg5 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004764481

CsRb2OsO4

data_[Cs2Rb4Os2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.6998] _cell_length_b [6.6998] _cell_length_c [7.9233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CsRb2OsO4] _chemical_formula_sum '[Cs2 Rb4 Os2 O8]' _cell_volume [355.6509] _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 0.0000 0.0000 0.0000 1 Rb Rb1 2 0.0000 0.0000 0.5000 1 Rb Rb2 2 0.0000 0.5000 0.2500 1 Os Os3 2 0.0000 0.5000 0.7500 1 O O4 8 0.1964 0.3036 0.7500 1 ]

ALEX_PBE

agm001671813

K2NaZnH

data_[K2Na1Zn1H1] 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 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5622] _cell_length_b [5.5622] _cell_length_c [4.9075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2NaZnH] _chemical_formula_sum '[K2 Na1 Zn1 H1]' _cell_volume [151.8279] _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 2 0.0000 0.5000 0.0000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002347732

NaYbBi

data_[Na4Yb4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Yb 1.1000 1.7500 1.0840 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0900] _cell_length_b [4.7875] _cell_length_c [9.6550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NaYbBi] _chemical_formula_sum '[Na4 Yb4 Bi4]' _cell_volume [373.9483] _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 0.1341 0.2500 0.9438 1 Yb Yb1 4 0.0448 0.2500 0.3240 1 Bi Bi2 4 0.2377 0.2500 0.6300 1 ]

ALEX_PBE

agm005567877

Mn2Pd2Au5

data_[Mn8Pd8Au20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.8351] _cell_length_b [8.5543] _cell_length_c [5.6426] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5855] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Mn2Pd2Au5] _chemical_formula_sum '[Mn8 Pd8 Au20]' _cell_volume [602.1932] _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 0.0224 0.3404 0.4941 1 Mn Mn1 4 0.1989 0.1658 0.3007 1 Pd Pd2 4 0.0291 0.3291 0.9967 1 Pd Pd3 4 0.3611 0.3319 0.1480 1 Au Au4 4 0.0322 0.0067 0.4671 1 Au Au5 4 0.1878 0.4911 0.3313 1 Au Au6 4 0.1928 0.1732 0.8014 1 Au Au7 4 0.3626 0.3321 0.6463 1 Au Au8 4 0.3630 0.0027 0.1504 1 ]

ALEX_PBE

agm002854846

SrMn2I

data_[Sr4Mn8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.9261] _cell_length_b [4.9261] _cell_length_c [20.1004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [SrMn2I] _chemical_formula_sum '[Sr4 Mn8 I4]' _cell_volume [487.7758] _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 Mn Mn1 8 0.0000 0.2500 0.1250 1 I I2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005804822

La6ZnPd2

data_[La24Zn4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.8311] _cell_length_b [10.2485] _cell_length_c [10.7317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La6ZnPd2] _chemical_formula_sum '[La24 Zn4 Pd8]' _cell_volume [1081.2635] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.1885 0.2442 1 La La1 8 0.2004 0.5000 0.1689 1 La La2 8 0.2196 0.3273 0.5000 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 Zn Zn4 2 0.0000 0.0000 0.5000 1 Pd Pd5 4 0.0000 0.3418 0.0000 1 Pd Pd6 4 0.0000 0.5000 0.3668 1 ]

OQMD

537251

Nd2LuAg

data_[Nd8Lu4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Lu 1.2700 1.7500 1.0010 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6404] _cell_length_b [7.6404] _cell_length_c [7.6404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nd2LuAg] _chemical_formula_sum '[Nd8 Lu4 Ag4]' _cell_volume [446.0222] _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 8 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]

OQMD

1043987

Sr2CoMo

data_[Sr8Co4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1674] _cell_length_b [7.1674] _cell_length_c [7.1674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr2CoMo] _chemical_formula_sum '[Sr8 Co4 Mo4]' _cell_volume [368.2050] _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 Sr Sr1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.2500 0.2500 0.7500 1 Mo Mo3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002477795

FeSb3Pd

data_[Fe1Sb3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1955] _cell_length_b [5.1955] _cell_length_c [5.1955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [FeSb3Pd] _chemical_formula_sum '[Fe1 Sb3 Pd1]' _cell_volume [140.2395] _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 [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Sb Sb1 3 0.0000 0.5000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]

OQMD

573852

CeTlSb

data_[Ce4Tl4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4194] _cell_length_b [7.4194] _cell_length_c [7.4194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeTlSb] _chemical_formula_sum '[Ce4 Tl4 Sb4]' _cell_volume [408.4263] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001693776

SrIrSCl2

data_[Sr1Ir1S1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9495] _cell_length_b [4.9495] _cell_length_c [4.6875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrIrSCl2] _chemical_formula_sum '[Sr1 Ir1 S1 Cl2]' _cell_volume [114.8300] _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 0.5000 0.5000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm002553388

Ni3IrSe

data_[Ni3Ir1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2487] _cell_length_b [4.2487] _cell_length_c [4.2487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ni3IrSe] _chemical_formula_sum '[Ni3 Ir1 Se1]' _cell_volume [76.6963] _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 [ Ni Ni0 3 0.0000 0.5000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004464071

MgPt

data_[Mg6Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.2611] _cell_length_b [7.2611] _cell_length_c [7.2611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [MgPt] _chemical_formula_sum '[Mg6 Pt6]' _cell_volume [382.8289] _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 [ Mg Mg0 6 0.0000 0.2500 0.5000 1 Pt Pt1 6 0.0000 0.5000 0.2500 1 ]

OQMD

824697

AlHO3

data_[Al1H1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5888] _cell_length_b [3.5888] _cell_length_c [3.6148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlHO3] _chemical_formula_sum '[Al1 H1 O3]' _cell_volume [46.5563] _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 0.5000 1 H H1 1 0.5000 0.5000 0.5000 1 O O2 2 0.0000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005079716

PrPuAuO6

data_[Pr2Pu2Au2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pu 1.2800 1.7500 0.9675 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.9639] _cell_length_b [5.9639] _cell_length_c [8.7550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PrPuAuO6] _chemical_formula_sum '[Pr2 Pu2 Au2 O12]' _cell_volume [269.6784] _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 0.3333 0.6667 0.2500 1 Pu Pu1 2 0.3333 0.6667 0.7500 1 Au Au2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0495 0.3798 0.6269 1 ]

ALEX_PBE

agm001003078

TiPtI

data_[Ti2Pt2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.5777] _cell_length_b [3.5777] _cell_length_c [12.2319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TiPtI] _chemical_formula_sum '[Ti2 Pt2 I2]' _cell_volume [135.5886] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.3683 1 Pt Pt1 1 0.3333 0.6667 0.0000 1 Pt Pt2 1 0.3333 0.6667 0.5000 1 I I3 2 0.3333 0.6667 0.2095 1 ]

ALEX_PBE

agm005087023

MnAlAgF6

data_[Mn2Al2Ag2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.4010] _cell_length_b [5.4010] _cell_length_c [10.1959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [MnAlAgF6] _chemical_formula_sum '[Mn2 Al2 Ag2 F12]' _cell_volume [257.5811] _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 [ Mn Mn0 2 0.3333 0.6667 0.2500 1 Al Al1 2 0.3333 0.6667 0.7500 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 F F3 12 0.0427 0.3951 0.6487 1 ]

ALEX_PBE

agm001841089

PuReMo

data_[Pu2Re2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1181] _cell_length_b [3.1181] _cell_length_c [11.3780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuReMo] _chemical_formula_sum '[Pu2 Re2 Mo2]' _cell_volume [110.6258] _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 [ Pu Pu0 2 0.0000 0.0000 0.0012 1 Re Re1 2 0.0000 0.0000 0.6869 1 Mo Mo2 2 0.0000 0.0000 0.3118 1 ]

ALEX_PBE

agm004840008

PrDy(PuAs2)2

data_[Pr1Dy1Pu2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2059] _cell_length_b [4.1820] _cell_length_c [7.2414] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5645] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [PrDy(PuAs2)2] _chemical_formula_sum '[Pr1 Dy1 Pu2 As4]' _cell_volume [205.6201] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.0000 1 Dy Dy1 1 0.5000 0.0000 0.5000 1 Pu Pu2 1 0.0000 0.0000 0.0000 1 Pu Pu3 1 0.0000 0.5000 0.5000 1 As As4 2 0.2392 0.0000 0.7406 1 As As5 2 0.2436 0.5000 0.2536 1 ]

ALEX_PBE

agm002627951

Rb3ZnCd

data_[Rb3Zn1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.8095] _cell_length_b [6.8095] _cell_length_c [6.8095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3ZnCd] _chemical_formula_sum '[Rb3 Zn1 Cd1]' _cell_volume [315.7568] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001533187

Ga2TcPO

data_[Ga2Tc1P1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9830] _cell_length_b [4.9830] _cell_length_c [3.2457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ga2TcPO] _chemical_formula_sum '[Ga2 Tc1 P1 O1]' _cell_volume [80.5927] _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 [ Ga Ga0 2 0.0000 0.5000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]

OQMD

299923

AuCl3

data_[Au2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7282] _cell_length_b [3.7282] _cell_length_c [11.9156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [AuCl3] _chemical_formula_sum '[Au2 Cl6]' _cell_volume [165.6250] _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 [ Au Au0 2 0.0000 0.0000 0.0000 1 Cl Cl1 4 0.0000 0.5000 0.2500 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003454062

Th(PaS2)2

data_[Th4Pa8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8547] _cell_length_b [12.8371] _cell_length_c [13.0052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Th(PaS2)2] _chemical_formula_sum '[Th4 Pa8 S16]' _cell_volume [643.5336] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.3815 0.2500 1 Pa Pa1 8 0.0000 0.1377 0.0601 1 S S2 8 0.0000 0.2305 0.6321 1 S S3 4 0.0000 0.0448 0.2500 1 S S4 4 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm001132110

Pm2AgS

data_[Pm2Ag1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5809] _cell_length_b [3.5809] _cell_length_c [7.3179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2AgS] _chemical_formula_sum '[Pm2 Ag1 S1]' _cell_volume [93.8376] _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 [ Pm Pm0 2 0.5000 0.5000 0.2357 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003585527

K3CdHg8

data_[K9Cd3Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.3187] _cell_length_b [6.3187] _cell_length_c [32.0226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [K3CdHg8] _chemical_formula_sum '[K9 Cd3 Hg24]' _cell_volume [1107.2500] _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 0.3765 1 K K1 3 0.0000 0.0000 0.5051 1 K K2 3 0.0000 0.0000 0.9930 1 Cd Cd3 3 0.0000 0.0000 0.8713 1 Hg Hg4 9 0.0008 0.5004 0.9378 1 Hg Hg5 9 0.1673 0.3347 0.7713 1 Hg Hg6 3 0.0000 0.0000 0.1882 1 Hg Hg7 3 0.0000 0.0000 0.6885 1 ]

ALEX_PBE

agm002852086

MgTaSi2

data_[Mg4Ta4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1270] _cell_length_b [7.1270] _cell_length_c [5.6471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MgTaSi2] _chemical_formula_sum '[Mg4 Ta4 Si8]' _cell_volume [286.8372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Si Si2 8 0.2400 0.2500 0.1250 1 ]

ALEX_PBE

agm001261473

PaSiOs

data_[Pa1Si1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3337] _cell_length_b [4.3337] _cell_length_c [3.4450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PaSiOs] _chemical_formula_sum '[Pa1 Si1 Os1]' _cell_volume [56.0312] _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 0.0000 0.0000 0.5000 1 Si Si1 1 0.6667 0.3333 0.0000 1 Os Os2 1 0.3333 0.6667 0.0000 1 ]

OQMD

1458779

SrVB4

data_[Sr2V2B8] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0893] _cell_length_b [5.5682] _cell_length_c [7.4560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SrVB4] _chemical_formula_sum '[Sr2 V2 B8]' _cell_volume [128.2564] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 V V1 2 0.0000 0.0000 0.5000 1 B B2 8 0.0000 0.3404 0.2374 1 ]

ALEX_PBE

agm003338453

Pm3(Cd2Ga)2

data_[Pm6Cd8Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1005] _cell_length_b [4.8449] _cell_length_c [9.1358] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0864] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3(Cd2Ga)2] _chemical_formula_sum '[Pm6 Cd8 Ga4]' _cell_volume [441.2792] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1662 0.5000 0.1680 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0711 0.0000 0.9004 1 Cd Cd3 4 0.2064 0.5000 0.5438 1 Ga Ga4 4 0.1072 0.5000 0.7743 1 ]

ALEX_PBE

agm001331922

SmTmThCd

data_[Sm4Tm4Th4Cd4] 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 Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7752] _cell_length_b [7.7752] _cell_length_c [7.7752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmTmThCd] _chemical_formula_sum '[Sm4 Tm4 Th4 Cd4]' _cell_volume [470.0434] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Th Th2 4 0.2500 0.2500 0.7500 1 Cd Cd3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm006086842

Rb4NaBr5

data_[Rb12Na3Br15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8043] _cell_length_b [4.8043] _cell_length_c [59.4528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4NaBr5] _chemical_formula_sum '[Rb12 Na3 Br15]' _cell_volume [1188.4182] _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 [ Rb Rb0 6 0.0000 0.0000 0.1051 1 Rb Rb1 6 0.0000 0.0000 0.2981 1 Na Na2 3 -0.0000 -0.0000 0.5000 1 Br Br3 6 0.0000 0.0000 0.1926 1 Br Br4 6 0.0000 0.0000 0.4039 1 Br Br5 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003697883

Li8In6Ga

data_[Li24In18Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.6012] _cell_length_b [7.6012] _cell_length_c [18.2883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li8In6Ga] _chemical_formula_sum '[Li24 In18 Ga3]' _cell_volume [915.0924] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 18 0.0466 0.2593 0.1226 1 Li Li1 6 0.0000 0.0000 0.4128 1 In In2 18 0.0054 0.2476 0.2783 1 Ga Ga3 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004040788

Y2AgRu

data_[Y4Ag2Ru2] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2168] _cell_length_b [4.2168] _cell_length_c [9.8142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Y2AgRu] _chemical_formula_sum '[Y4 Ag2 Ru2]' _cell_volume [174.5115] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.5000 1 Y Y1 2 0.0000 0.5000 0.2500 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Ru Ru3 2 0.0000 0.5000 0.7500 1 ]

OQMD

1470976

K2B5Os3

data_[K4B10Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [11.1175] _cell_length_b [4.0958] _cell_length_c [7.7645] _cell_angle_alpha [90.0000] _cell_angle_beta [123.4070] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [K2B5Os3] _chemical_formula_sum '[K4 B10 Os6]' _cell_volume [295.1485] _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 4 0.1767 0.7870 0.3029 1 B B1 4 0.0354 0.5105 0.6260 1 B B2 4 0.1413 0.7899 0.8163 1 B B3 2 0.0000 0.2856 0.0000 1 Os Os4 4 0.1388 0.2706 0.9101 1 Os Os5 2 0.0000 0.0030 0.5000 1 ]

OQMD

1220192

EuNi

data_[Eu2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.6919] _cell_length_b [3.4407] _cell_length_c [4.8210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [EuNi] _chemical_formula_sum '[Eu2 Ni2]' _cell_volume [77.8275] _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 [ Eu Eu0 2 0.2500 0.0000 0.7246 1 Ni Ni1 2 0.2500 0.5000 0.1864 1 ]

ALEX_PBE

agm002012769

Ac2PrZr

data_[Ac6Pr3Zr3] 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 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6291] _cell_length_b [3.6291] _cell_length_c [38.2741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2PrZr] _chemical_formula_sum '[Ac6 Pr3 Zr3]' _cell_volume [436.5528] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.0834 1 Pr Pr1 3 -0.0000 -0.0000 0.5000 1 Zr Zr2 3 0.0000 0.0000 0.0000 1 ]

OQMD

836161

CrSiHg

data_[Cr4Si4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1204] _cell_length_b [6.1204] _cell_length_c [6.1204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrSiHg] _chemical_formula_sum '[Cr4 Si4 Hg4]' _cell_volume [229.2643] _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 [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm002800602

BeGa2Sb

data_[Be4Ga8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0198] _cell_length_b [6.0198] _cell_length_c [10.5128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BeGa2Sb] _chemical_formula_sum '[Be4 Ga8 Sb4]' _cell_volume [380.9667] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.5000 1 Ga Ga1 8 0.1946 0.2500 0.6250 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005280171

NaHfNbSnO6

data_[Na4Hf4Nb4Sn4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1576] _cell_length_b [8.1576] _cell_length_c [8.1576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaHfNbSnO6] _chemical_formula_sum '[Na4 Hf4 Nb4 Sn4 O24]' _cell_volume [542.8500] _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 Hf Hf1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 O O4 24 0.0000 0.0000 0.2539 1 ]

ALEX_PBE

agm001475394

RbNaBeAu2

data_[Rb1Na1Be1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4286] _cell_length_b [5.4286] _cell_length_c [5.9560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbNaBeAu2] _chemical_formula_sum '[Rb1 Na1 Be1 Au2]' _cell_volume [175.5205] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Na Na1 1 0.0000 0.0000 0.0000 1 Be Be2 1 0.5000 0.5000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005126991

LaNdN2

data_[La3Nd3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6229] _cell_length_b [3.6229] _cell_length_c [18.8994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaNdN2] _chemical_formula_sum '[La3 Nd3 N6]' _cell_volume [214.8304] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.3259 1 Nd Nd1 3 0.0000 0.0000 0.4956 1 N N2 3 0.0000 0.0000 0.7564 1 N N3 3 0.0000 0.0000 0.9221 1 ]

OQMD

931435

MgBeOs

data_[Mg4Be4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.5441] _cell_length_b [5.5441] _cell_length_c [5.5441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgBeOs] _chemical_formula_sum '[Mg4 Be4 Os4]' _cell_volume [170.4054] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm002439358

Ca3ZrCd

data_[Ca3Zr1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7179] _cell_length_b [5.7179] _cell_length_c [5.7179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3ZrCd] _chemical_formula_sum '[Ca3 Zr1 Cd1]' _cell_volume [186.9454] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.5000 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm005720739

In16AgHg12

data_[In32Ag2Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.5965] _cell_length_b [15.4428] _cell_length_c [9.6053] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0622] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [In16AgHg12] _chemical_formula_sum '[In32 Ag2 Hg24]' _cell_volume [1531.8132] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0300 0.3217 0.3326 1 In In1 4 0.0812 0.3715 0.9896 1 In In2 4 0.1816 0.2090 0.6824 1 In In3 4 0.3135 0.3905 0.3833 1 In In4 4 0.3634 0.3038 0.0353 1 In In5 4 0.4037 0.1844 0.5797 1 In In6 2 0.0892 0.0000 0.0745 1 In In7 2 0.2305 0.0000 0.6620 1 In In8 2 0.3681 0.0000 0.3516 1 In In9 2 0.4748 0.5000 0.6980 1 Ag Ag10 2 0.0707 0.5000 0.2263 1 Hg Hg11 4 0.0189 0.1803 0.8566 1 Hg Hg12 4 0.0685 0.1075 0.3617 1 Hg Hg13 4 0.2205 0.2073 0.2190 1 Hg Hg14 4 0.2218 0.4021 0.6715 1 Hg Hg15 4 0.3180 0.0989 0.9917 1 Hg Hg16 2 0.0060 0.5000 0.7198 1 Hg Hg17 2 0.3186 0.5000 0.0612 1 ]

ALEX_PBE

agm004744913

LiSm(GaAu)2

data_[Li1Sm1Ga2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5187] _cell_length_b [4.5187] _cell_length_c [6.5987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiSm(GaAu)2] _chemical_formula_sum '[Li1 Sm1 Ga2 Au2]' _cell_volume [116.6866] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.3333 0.6667 0.7056 1 Au Au3 2 0.3333 0.6667 0.2794 1 ]

ALEX_PBE

agm001080383

Pu4H2N

data_[Pu8H4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6734] _cell_length_b [4.6734] _cell_length_c [11.5822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pu4H2N] _chemical_formula_sum '[Pu8 H4 N2]' _cell_volume [252.9657] _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 [ Pu Pu0 4 0.0000 0.0000 0.2258 1 Pu Pu1 4 0.0000 0.5000 0.0000 1 H H2 4 0.0000 0.0000 0.4196 1 N N3 2 0.0000 0.0000 0.0000 1 ]

MP

mp-1079618

TbAl4

data_[Tb4Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.4485] _cell_length_b [6.3001] _cell_length_c [13.7118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [TbAl4] _chemical_formula_sum '[Tb4 Al16]' _cell_volume [384.2890] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2500 0.8869 1 Al Al1 8 0.0000 0.0348 0.3016 1 Al Al2 4 0.0000 0.0000 0.5000 1 Al Al3 4 0.0000 0.2500 0.1122 1 ]

ALEX_SCAN

agm004202341

LiLa2Br

data_[Li2La4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.8042] _cell_length_b [6.2155] _cell_length_c [9.8805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [LiLa2Br] _chemical_formula_sum '[Li2 La4 Br2]' _cell_volume [233.6261] _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 0.4489 1 La La1 2 0.0000 0.0000 0.0256 1 La La2 2 0.0000 0.5000 0.7530 1 Br Br3 2 0.0000 0.5000 0.2726 1 ]

ALEX_PBE

agm005847540

Tb(PrTm2)2

data_[Tb2Pr4Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.7425] _cell_length_b [8.4587] _cell_length_c [9.2307] _cell_angle_alpha [65.6524] _cell_angle_beta [72.0811] _cell_angle_gamma [77.3862] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Tb(PrTm2)2] _chemical_formula_sum '[Tb2 Pr4 Tm8]' _cell_volume [453.8114] _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 1 0.0036 0.9743 0.0224 1 Tb Tb1 1 0.8105 0.2080 0.4767 1 Pr Pr2 1 0.1485 0.5376 0.3123 1 Pr Pr3 1 0.2436 0.9275 0.3319 1 Pr Pr4 1 0.4360 0.6826 0.8813 1 Pr Pr5 1 0.9582 0.7810 0.7603 1 Tm Tm6 1 0.0988 0.3477 0.0466 1 Tm Tm7 1 0.2953 0.1181 0.5955 1 Tm Tm8 1 0.3896 0.4901 0.6206 1 Tm Tm9 1 0.5304 0.0699 0.9051 1 Tm Tm10 1 0.5827 0.2558 0.1659 1 Tm Tm11 1 0.6745 0.6364 0.1912 1 Tm Tm12 1 0.7166 0.8259 0.4515 1 Tm Tm13 1 0.8618 0.3951 0.7386 1 ]

ALEX_PBE

agm001304090

NdErCoPt

data_[Nd4Er4Co4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9506] _cell_length_b [6.9506] _cell_length_c [6.9506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdErCoPt] _chemical_formula_sum '[Nd4 Er4 Co4 Pt4]' _cell_volume [335.7829] _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 0.7500 1 Er Er1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004235977

BaBe2Rh

data_[Ba1Be2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8737] _cell_length_b [5.1851] _cell_length_c [4.4230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaBe2Rh] _chemical_formula_sum '[Ba1 Be2 Rh1]' _cell_volume [88.8367] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.2625 1 Be Be1 1 0.0000 0.0000 0.9990 1 Be Be2 1 0.5000 0.0000 0.7330 1 Rh Rh3 1 0.0000 0.0000 0.5054 1 ]

QE_TB

JQE-402323

CsPt

data_[Cs1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.8241] _cell_length_b [4.7400] _cell_length_c [4.8832] _cell_angle_alpha [71.1135] _cell_angle_beta [72.5203] _cell_angle_gamma [79.5007] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CsPt] _chemical_formula_sum '[Cs1 Pt1]' _cell_volume [79.5275] _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 1 0.0000 0.5000 0.0000 1 Pt Pt1 1 0.5000 0.0000 0.0000 1 ]

ALEX_PBE

agm001491090

AlNiRuSe2

data_[Al1Ni1Ru1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7816] _cell_length_b [4.7816] _cell_length_c [4.4010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlNiRuSe2] _chemical_formula_sum '[Al1 Ni1 Ru1 Se2]' _cell_volume [100.6226] _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 Ni Ni1 1 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm003369664

Pm5(Pr6Cd)2

data_[Pm10Pr24Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9041] _cell_length_b [9.3963] _cell_length_c [8.7463] _cell_angle_alpha [90.0000] _cell_angle_beta [93.6654] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm5(Pr6Cd)2] _chemical_formula_sum '[Pm10 Pr24 Cd4]' _cell_volume [1304.3611] _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 8 0.1271 0.3053 0.6796 1 Pr Pr1 8 0.1453 0.1849 0.2360 1 Pr Pr2 4 0.0572 0.5000 0.3311 1 Pr Pr3 4 0.0778 0.0000 0.8825 1 Pm Pm4 4 0.1983 0.5000 0.0233 1 Pm Pm5 4 0.2322 0.0000 0.5734 1 Pm Pm6 2 0.0000 0.0000 0.5000 1 Cd Cd7 4 0.0000 0.3328 0.0000 1 ]

ALEX_PBE

agm003138699

BiRhS2

data_[Bi4Rh4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.8056] _cell_length_b [3.5687] _cell_length_c [9.2364] _cell_angle_alpha [90.0000] _cell_angle_beta [121.7474] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [BiRhS2] _chemical_formula_sum '[Bi4 Rh4 S8]' _cell_volume [330.9147] _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 [ Bi Bi0 2 0.2281 0.0000 0.0297 1 Bi Bi1 2 0.3068 0.0000 0.6429 1 Rh Rh2 2 0.4238 0.5000 0.5166 1 Rh Rh3 2 0.4978 0.0000 0.1834 1 S S4 2 0.0426 0.0000 0.3712 1 S S5 2 0.0684 0.5000 0.6879 1 S S6 2 0.2259 0.5000 0.2513 1 S S7 2 0.4440 0.5000 0.9839 1 ]

ALEX_PBE

agm005488626

OsRu3

data_[Os4Ru12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.4472] _cell_length_b [7.4389] _cell_length_c [4.3913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [OsRu3] _chemical_formula_sum '[Os4 Ru12]' _cell_volume [243.2736] _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 [ Ru Ru0 8 0.1671 0.2491 0.2500 1 Os Os1 4 0.0000 0.0839 0.7500 1 Ru Ru2 4 0.0000 0.4173 0.7500 1 ]

ALEX_PBE

agm003343575

Sr2Bi5Pd3

data_[Sr8Bi20Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [11.4038] _cell_length_b [13.5864] _cell_length_c [7.2522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Sr2Bi5Pd3] _chemical_formula_sum '[Sr8 Bi20 Pd12]' _cell_volume [1123.6259] _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 8 0.2308 0.3528 0.5000 1 Bi Bi1 8 0.0000 0.2265 0.2500 1 Bi Bi2 8 0.1646 0.0841 0.5000 1 Bi Bi3 4 0.0000 0.5000 0.2500 1 Pd Pd4 8 0.1037 0.3594 0.0000 1 Pd Pd5 4 0.0000 0.0000 0.2500 1 ]

ALEX_PBE

agm005024025

CsYInTe3

data_[Cs2Y2In2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.5180] _cell_length_b [4.3914] _cell_length_c [11.1614] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4567] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsYInTe3] _chemical_formula_sum '[Cs2 Y2 In2 Te6]' _cell_volume [489.0052] _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 0.3079 0.2500 0.2653 1 Y Y1 2 0.1429 0.7500 0.6476 1 In In2 2 0.3837 0.2500 0.9290 1 Te Te3 2 0.0626 0.7500 0.3589 1 Te Te4 2 0.1973 0.7500 0.9392 1 Te Te5 2 0.3607 0.2500 0.6640 1 ]

ALEX_PBE

agm005461219

Tc2Ir

data_[Tc4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3419] _cell_length_b [4.3419] _cell_length_c [5.4273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Tc2Ir] _chemical_formula_sum '[Tc4 Ir2]' _cell_volume [88.6061] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.0000 1 Tc Tc1 2 0.3333 0.6667 0.7500 1 Ir Ir2 2 0.3333 0.6667 0.2500 1 ]

ALEX_PBE

agm001389616

ScVCoOs

data_[Sc4V4Co4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1298] _cell_length_b [6.1298] _cell_length_c [6.1298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScVCoOs] _chemical_formula_sum '[Sc4 V4 Co4 Os4]' _cell_volume [230.3195] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 V V1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]

OQMD

1571122

ErLu2P3

data_[Er1Lu2P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9331] _cell_length_b [3.9331] _cell_length_c [9.6248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [ErLu2P3] _chemical_formula_sum '[Er1 Lu2 P3]' _cell_volume [128.9399] _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 [ Er Er0 1 0.0000 0.0000 0.5000 1 Lu Lu1 2 0.3333 0.6667 0.8344 1 P P2 2 0.3333 0.6667 0.3306 1 P P3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005485796

Rh4Au3

data_[Rh8Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3410] _cell_length_b [3.3410] _cell_length_c [20.0941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rh4Au3] _chemical_formula_sum '[Rh8 Au6]' _cell_volume [224.2927] _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 [ Rh Rh0 4 0.0000 0.0000 0.1360 1 Rh Rh1 4 0.0000 0.0000 0.4258 1 Au Au2 4 0.0000 0.0000 0.2886 1 Au Au3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003984594

Li2CuW

data_[Li4Cu2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.5419] _cell_length_b [4.6845] _cell_length_c [9.6290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li2CuW] _chemical_formula_sum '[Li4 Cu2 W2]' _cell_volume [114.6590] _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 0.0000 0.5000 0.2704 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm006072314

Ca5TbPt6

data_[Ca10Tb2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.9265] _cell_length_b [14.7643] _cell_length_c [7.0638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ca5TbPt6] _chemical_formula_sum '[Ca10 Tb2 Pt12]' _cell_volume [513.7916] _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 0.3292 0.0000 1 Ca Ca1 4 0.0000 0.3336 0.5000 1 Ca Ca2 2 0.0000 0.0000 0.5000 1 Tb Tb3 2 0.0000 0.0000 0.0000 1 Pt Pt4 8 0.0000 0.1611 0.2470 1 Pt Pt5 4 0.0000 0.5000 0.2353 1 ]

ALEX_PBE

agm004689853

Na3Tb3BiSe8

data_[Na9Tb9Bi3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2959] _cell_length_b [8.2959] _cell_length_c [21.2324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3Tb3BiSe8] _chemical_formula_sum '[Na9 Tb9 Bi3 Se24]' _cell_volume [1265.4814] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1 Tb Tb1 9 0.0000 0.5000 0.0000 1 Bi Bi2 3 -0.0000 -0.0000 0.0000 1 Se Se3 18 0.0018 0.5009 0.2565 1 Se Se4 6 0.0000 0.0000 0.2568 1 ]

OQMD

1067560

UTcNO

data_[U4Tc4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.5026] _cell_length_b [8.0180] _cell_length_c [5.1672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [UTcNO] _chemical_formula_sum '[U4 Tc4 N4 O4]' _cell_volume [227.9738] _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 [ U U0 4 0.0194 0.8283 0.3474 1 Tc Tc1 4 0.1118 0.5170 0.0477 1 N N2 4 0.1087 0.6627 0.7176 1 O O3 4 0.2458 0.0159 0.0897 1 ]

OQMD

546238

PuBi2Pt

data_[Pu4Bi8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3107] _cell_length_b [7.3107] _cell_length_c [7.3107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PuBi2Pt] _chemical_formula_sum '[Pu4 Bi8 Pt4]' _cell_volume [390.7301] _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 Bi Bi1 8 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]

OQMD

1553161

PrGd(CoGe)2

data_[Pr1Gd1Co2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1334] _cell_length_b [4.1334] _cell_length_c [6.7983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [PrGd(CoGe)2] _chemical_formula_sum '[Pr1 Gd1 Co2 Ge2]' _cell_volume [116.1488] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.6812 1 Gd Gd1 1 0.0000 0.0000 0.3027 1 Co Co2 2 0.0000 0.5000 0.0039 1 Ge Ge3 1 0.0000 0.0000 0.8159 1 Ge Ge4 1 0.5000 0.5000 0.1924 1 ]

OQMD

1019216

MgSbPd2

data_[Mg4Sb4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6753] _cell_length_b [7.4062] _cell_length_c [6.0538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MgSbPd2] _chemical_formula_sum '[Mg4 Sb4 Pd8]' _cell_volume [299.2922] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0304 0.2500 0.3205 1 Sb Sb1 4 0.1010 0.7500 0.1631 1 Pd Pd2 8 0.2245 0.0489 0.9705 1 ]

ALEX_SCAN

agm002350576

UPS

data_[U4P4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1667] _cell_length_b [3.5745] _cell_length_c [8.2522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [UPS] _chemical_formula_sum '[U4 P4 S4]' _cell_volume [211.4010] _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 [ U U0 4 0.2118 0.7500 0.8551 1 P P1 4 0.0860 0.7500 0.5447 1 S S2 4 0.0692 0.7500 0.1709 1 ]