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8.78k
ALEX_PBE
agm001079082
Ba2Li4Ge
data_[Ba4Li8Ge2] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0367] _cell_length_b [5.0367] _cell_length_c [18.2262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2Li4Ge] _chemical_formula_sum '[Ba4 Li8 Ge2]' _cell_volume [462.3693] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3423 1 Li Li1 4 0.0000 0.0000 0.1357 1 Li Li2 4 0.0000 0.5000 0.0000 1 Ge Ge3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005129976
Be2Ga2Ni5Ge
data_[Be4Ga4Ni10Ge2] 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 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4169] _cell_length_b [8.4169] _cell_length_c [3.2170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be2Ga2Ni5Ge] _chemical_formula_sum '[Be4 Ga4 Ni10 Ge2]' _cell_volume [227.9104] _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 4 0.1249 0.6249 0.0000 1 Ga Ga1 4 0.1691 0.3309 0.0000 1 Ni Ni2 8 0.0868 0.8002 0.5000 1 Ni Ni3 2 0.0000 0.5000 0.5000 1 Ge Ge4 2 0.0000 0.0000 0.0000 1 ]
MP
mp-1216963
TiCrAs2
data_[Ti1Cr1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6401] _cell_length_b [3.6401] _cell_length_c [5.9360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TiCrAs2] _chemical_formula_sum '[Ti1 Cr1 As2]' _cell_volume [68.1159] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 As As2 2 0.3333 0.6667 0.7358 1 ]
ALEX_PBE
agm003588766
Zn8GaAg3
data_[Zn16Ga2Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.1815] _cell_length_b [7.1815] _cell_length_c [8.9131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Zn8GaAg3] _chemical_formula_sum '[Zn16 Ga2 Ag6]' _cell_volume [459.6863] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.1362 0.1362 0.7575 1 Zn Zn1 8 0.2477 0.2477 0.0119 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.0000 0.5000 0.2500 1 Ag Ag4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005563806
Sr5(TlSi)2
data_[Sr20Tl8Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [18.2686] _cell_length_b [8.1451] _cell_length_c [8.1326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Sr5(TlSi)2] _chemical_formula_sum '[Sr20 Tl8 Si8]' _cell_volume [1210.1220] _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 16 0.1252 0.1824 0.3203 1 Sr Sr1 4 0.0000 0.0000 0.0000 1 Tl Tl2 8 0.2222 0.0000 0.0000 1 Si Si3 8 0.0000 0.1053 0.6062 1 ]
ALEX_PBE
agm004570362
LiCa2(BO3)2
data_[Li2Ca4B4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0225] _cell_length_b [5.0801] _cell_length_c [5.9182] _cell_angle_alpha [90.0000] _cell_angle_beta [117.4086] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiCa2(BO3)2] _chemical_formula_sum '[Li2 Ca4 B4 O12]' _cell_volume [240.8113] _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 0.5000 0.5000 1 Ca Ca1 4 0.1986 0.5000 0.1792 1 B B2 4 0.0332 0.0000 0.2566 1 O O3 8 0.0536 0.2344 0.7989 1 O O4 4 0.2054 0.0000 0.3761 1 ]
ALEX_PBE
agm001831877
CdGaSn
data_[Cd2Ga2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3189] _cell_length_b [3.3189] _cell_length_c [12.7553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CdGaSn] _chemical_formula_sum '[Cd2 Ga2 Sn2]' _cell_volume [140.5008] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.3236 1 Ga Ga1 2 0.0000 0.0000 0.6694 1 Sn Sn2 2 0.0000 0.0000 0.0069 1 ]
ALEX_PBE
agm001820840
Pb5(AuI4)3
data_[Pb40Au24I96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [19.0091] _cell_length_b [19.0091] _cell_length_c [19.0091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Pb5(AuI4)3] _chemical_formula_sum '[Pb40 Au24 I96]' _cell_volume [6868.9068] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pb Pb0 24 0.0000 0.2500 0.3750 1 Pb Pb1 16 0.0000 0.0000 0.0000 1 Au Au2 24 0.0000 0.2500 0.1250 1 I I3 96 0.0262 0.0840 0.6474 1 ]
ALEX_PBE
agm001130305
LuMgCu2
data_[Lu1Mg1Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2930] _cell_length_b [3.2930] _cell_length_c [6.5564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LuMgCu2] _chemical_formula_sum '[Lu1 Mg1 Cu2]' _cell_volume [71.0966] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 1 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.5000 0.5000 0.0000 1 Cu Cu2 2 0.0000 0.0000 0.2372 1 ]
OQMD
1212359
Sc(SnRh)2
data_[Sc2Sn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2488] _cell_length_b [4.2488] _cell_length_c [11.3926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc(SnRh)2] _chemical_formula_sum '[Sc2 Sn4 Rh4]' _cell_volume [205.6605] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.3792 1 Rh Rh2 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm002265743
ErCrGa5
data_[Er1Cr1Ga5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1950] _cell_length_b [4.1950] _cell_length_c [6.8821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErCrGa5] _chemical_formula_sum '[Er1 Cr1 Ga5]' _cell_volume [121.1121] _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 0.0000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.0000 0.5000 0.3015 1 Ga Ga3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003986376
TcRu2Se
data_[Tc1Ru2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8735] _cell_length_b [3.7071] _cell_length_c [5.6728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TcRu2Se] _chemical_formula_sum '[Tc1 Ru2 Se1]' _cell_volume [60.4305] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.5000 0.5000 0.7868 1 Ru Ru1 1 0.0000 0.0000 0.9886 1 Ru Ru2 1 0.5000 0.5000 0.2688 1 Se Se3 1 0.0000 0.0000 0.4557 1 ]
ALEX_PBE
agm004574643
CsGe2(H3N)2
data_[Cs2Ge4H12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1290] _cell_length_b [4.0884] _cell_length_c [8.4438] _cell_angle_alpha [90.0000] _cell_angle_beta [121.5343] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsGe2(H3N)2] _chemical_formula_sum '[Cs2 Ge4 H12 N4]' _cell_volume [386.3024] _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 0.5000 0.0000 1 Ge Ge1 4 0.2386 0.5000 0.5660 1 H H2 8 0.1308 0.1968 0.7580 1 H H3 4 0.0041 0.0000 0.6684 1 N N4 4 0.0908 0.0000 0.7798 1 ]
ALEX_PBE
agm001226951
SrPmPt2
data_[Sr1Pm1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1323] _cell_length_b [5.1323] _cell_length_c [3.5952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrPmPt2] _chemical_formula_sum '[Sr1 Pm1 Pt2]' _cell_volume [94.6995] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001492319
Tl2GaRuPb
data_[Tl2Ga1Ru1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3296] _cell_length_b [5.3296] _cell_length_c [4.8063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2GaRuPb] _chemical_formula_sum '[Tl2 Ga1 Ru1 Pb1]' _cell_volume [136.5209] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003701867
V7Ni12Ru
data_[V21Ni36Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.8271] _cell_length_b [8.8271] _cell_length_c [10.8144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [V7Ni12Ru] _chemical_formula_sum '[V21 Ni36 Ru3]' _cell_volume [729.7444] _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 [ V V0 18 0.0402 0.8507 0.8037 1 V V1 3 0.0000 0.0000 0.5000 1 Ni Ni2 18 0.0226 0.5745 0.7015 1 Ni Ni3 18 0.0626 0.4742 0.0877 1 Ru Ru4 3 0.0000 0.0000 0.0000 1 ]
OQMD
370416
GaOs2Pd
data_[Ga4Os8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1434] _cell_length_b [6.1434] _cell_length_c [6.1434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GaOs2Pd] _chemical_formula_sum '[Ga4 Os8 Pd4]' _cell_volume [231.8555] _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 [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Os Os1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005139931
Sm5Ag(HgRh)2
data_[Sm10Ag2Hg4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [11.8289] _cell_length_b [11.8289] _cell_length_c [3.7474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sm5Ag(HgRh)2] _chemical_formula_sum '[Sm10 Ag2 Hg4 Rh4]' _cell_volume [524.3435] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0854 0.7998 0.5000 1 Sm Sm1 2 0.0000 0.5000 0.5000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.1721 0.3279 0.0000 1 Rh Rh4 4 0.1309 0.6309 0.0000 1 ]
ALEX_PBE
agm005564205
Tm5(BTe)2
data_[Tm20B8Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [14.9664] _cell_length_b [7.2805] _cell_length_c [7.3839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Tm5(BTe)2] _chemical_formula_sum '[Tm20 B8 Te8]' _cell_volume [804.5656] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 16 0.1158 0.1653 0.1693 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 B B2 8 0.0000 0.0973 0.9062 1 Te Te3 8 0.2078 0.0000 0.5000 1 ]
ALEX_PBE
agm005746277
V6Ga2N
data_[V6Ga2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.6577] _cell_length_b [6.6577] _cell_length_c [2.9669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [V6Ga2N] _chemical_formula_sum '[V6 Ga2 N1]' _cell_volume [113.8883] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 3 0.0000 0.2355 0.0000 1 V V1 3 0.0000 0.6464 0.5000 1 Ga Ga2 2 0.3333 0.6667 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1022614
BaYCdAu
data_[Ba4Y4Cd4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4783] _cell_length_b [7.4783] _cell_length_c [7.4783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaYCdAu] _chemical_formula_sum '[Ba4 Y4 Cd4 Au4]' _cell_volume [418.2173] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.7500 1 Y Y1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002599609
LaSiTe3
data_[La1Si1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3276] _cell_length_b [5.3276] _cell_length_c [5.3276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaSiTe3] _chemical_formula_sum '[La1 Si1 Te3]' _cell_volume [151.2175] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Te Te2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001995326
FeTc2Ge
data_[Fe3Tc6Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7787] _cell_length_b [2.7787] _cell_length_c [26.9702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [FeTc2Ge] _chemical_formula_sum '[Fe3 Tc6 Ge3]' _cell_volume [180.3456] _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 [ Fe Fe0 3 0.0000 0.0000 0.0000 1 Tc Tc1 6 0.0000 0.0000 0.0904 1 Ge Ge2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm006064454
Tb7SmEr4
data_[Tb7Sm1Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1933] _cell_length_b [7.1536] _cell_length_c [8.8095] _cell_angle_alpha [90.0320] _cell_angle_beta [103.5331] _cell_angle_gamma [90.0108] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Tb7SmEr4] _chemical_formula_sum '[Tb7 Sm1 Er4]' _cell_volume [379.4614] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.2225 0.0006 0.6652 1 Tb Tb1 2 0.2790 0.7484 0.3355 1 Tb Tb2 2 0.4996 0.2515 0.0004 1 Tb Tb3 1 0.0000 0.5000 0.0000 1 Sm Sm4 1 0.0000 0.0000 0.0000 1 Er Er5 2 0.2207 0.5003 0.6653 1 Er Er6 2 0.2783 0.2513 0.3348 1 ]
ALEX_SCAN
agm003180895
Ni2MoIr
data_[Ni2Mo1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.6689] _cell_length_b [3.6386] _cell_length_c [5.1770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ni2MoIr] _chemical_formula_sum '[Ni2 Mo1 Ir1]' _cell_volume [50.2736] _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 1 0.0000 0.0000 0.2320 1 Ni Ni1 1 0.5000 0.5000 0.0132 1 Mo Mo2 1 0.0000 0.0000 0.7597 1 Ir Ir3 1 0.5000 0.5000 0.4952 1 ]
ALEX_PBE
agm001250619
Hf5(TiH4)3
data_[Hf40Ti24H96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [11.4797] _cell_length_b [11.4797] _cell_length_c [11.4797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Hf5(TiH4)3] _chemical_formula_sum '[Hf40 Ti24 H96]' _cell_volume [1512.8166] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 24 0.0000 0.2500 0.3750 1 Hf Hf1 16 0.0000 0.0000 0.0000 1 Ti Ti2 24 0.0000 0.2500 0.1250 1 H H3 96 0.0019 0.0723 0.1572 1 ]
ALEX_PBE
agm001795286
RbGeSe2N
data_[Rb1Ge1Se2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8874] _cell_length_b [5.8874] _cell_length_c [3.4474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbGeSe2N] _chemical_formula_sum '[Rb1 Ge1 Se2 N1]' _cell_volume [119.4925] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003920414
AlInPb2
data_[Al1In1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.4459] _cell_length_b [4.8193] _cell_length_c [6.7137] _cell_angle_alpha [90.0000] _cell_angle_beta [97.7412] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AlInPb2] _chemical_formula_sum '[Al1 In1 Pb2]' _cell_volume [110.4768] _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 0.5000 0.0000 1 In In1 1 0.0000 0.5000 0.5000 1 Pb Pb2 2 0.4417 0.0000 0.2373 1 ]
OQMD
696718
MgGaFeCo
data_[Mg4Ga4Fe4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8996] _cell_length_b [5.8996] _cell_length_c [5.8996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgGaFeCo] _chemical_formula_sum '[Mg4 Ga4 Fe4 Co4]' _cell_volume [205.3385] _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 Ga Ga1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 Co Co3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004571345
Ba2Ga2FeO6
data_[Ba6Ga6Fe3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9744] _cell_length_b [5.9744] _cell_length_c [17.1185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2Ga2FeO6] _chemical_formula_sum '[Ba6 Ga6 Fe3 O18]' _cell_volume [529.1571] _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 [ Ba Ba0 6 0.0000 0.0000 0.2105 1 Ga Ga1 6 0.0000 0.0000 0.4136 1 Fe Fe2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0124 0.5062 0.7495 1 ]
ALEX_PBE
agm002976280
In2Fe2Ir
data_[In4Fe4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.3401] _cell_length_b [6.3401] _cell_length_c [4.0882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [In2Fe2Ir] _chemical_formula_sum '[In4 Fe4 Ir2]' _cell_volume [164.3318] _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 0.1804 0.6804 0.5000 1 Fe Fe1 4 0.1226 0.3774 0.0000 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004952443
TbTlIn2O6
data_[Tb3Tl3In6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.7137] _cell_length_b [5.7137] _cell_length_c [14.9693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [TbTlIn2O6] _chemical_formula_sum '[Tb3 Tl3 In6 O18]' _cell_volume [423.2268] _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 0.1966 1 Tl Tl1 3 0.0000 0.0000 0.6961 1 In In2 3 0.0000 0.0000 0.4796 1 In In3 3 0.0000 0.0000 0.9775 1 O O4 9 0.0195 0.3019 0.0819 1 O O5 9 0.0210 0.7148 0.5809 1 ]
ALEX_PBE
agm004989305
PmPr2ZnN
data_[Pm1Pr2Zn1N1] 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 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0486] _cell_length_b [5.0486] _cell_length_c [4.9295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmPr2ZnN] _chemical_formula_sum '[Pm1 Pr2 Zn1 N1]' _cell_volume [125.6444] _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 2 0.0000 0.5000 0.0000 1 Pm Pm1 1 0.0000 0.0000 0.5000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005798107
Ho12Er7Pu
data_[Ho24Er14Pu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [11.2280] _cell_length_b [11.2280] _cell_length_c [11.2280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ho12Er7Pu] _chemical_formula_sum '[Ho24 Er14 Pu2]' _cell_volume [1415.4954] _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 24 0.0000 0.2527 0.7473 1 Er Er1 8 0.2500 0.2500 0.2500 1 Er Er2 6 0.0000 0.0000 0.5000 1 Pu Pu3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002170609
ZnO2
data_[Zn3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2421] _cell_length_b [3.2421] _cell_length_c [10.5842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZnO2] _chemical_formula_sum '[Zn3 O6]' _cell_volume [96.3463] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 3 0.0000 0.0000 0.0000 1 O O1 6 0.0000 0.0000 0.4293 1 ]
ALEX_PBE
agm003905471
SrAs2P
data_[Sr2As4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.7046] _cell_length_b [4.0978] _cell_length_c [5.1348] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9698] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SrAs2P] _chemical_formula_sum '[Sr2 As4 P2]' _cell_volume [194.2394] _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 0.2502 0.0000 0.7420 1 As As1 2 0.0135 0.0000 0.1343 1 As As2 2 0.2751 0.5000 0.2563 1 P P3 2 0.4612 0.0000 0.3675 1 ]
ALEX_PBE
agm005746533
RbNbSe3
data_[Rb2Nb2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.5121] _cell_length_b [7.5121] _cell_length_c [6.0760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [RbNbSe3] _chemical_formula_sum '[Rb2 Nb2 Se6]' _cell_volume [296.9377] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3333 0.6667 0.7500 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Se Se2 6 0.1632 0.3265 0.2500 1 ]
OQMD
322574
Cs3Pd
data_[Cs6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.4787] _cell_length_b [8.4787] _cell_length_c [6.0709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Cs3Pd] _chemical_formula_sum '[Cs6 Pd2]' _cell_volume [377.9507] _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 6 0.1843 0.3686 0.2500 1 Pd Pd1 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm004990039
HoThSe2O
data_[Ho2Th2Se4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9789] _cell_length_b [3.9789] _cell_length_c [13.7837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [HoThSe2O] _chemical_formula_sum '[Ho2 Th2 Se4 O2]' _cell_volume [218.2227] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.5000 0.0914 1 Th Th1 2 0.0000 0.5000 0.5993 1 Se Se2 2 0.0000 0.5000 0.3059 1 Se Se3 2 0.0000 0.5000 0.8802 1 O O4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005696181
Dy3(ZnGa)4
data_[Dy6Zn8Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3263] _cell_length_b [6.8067] _cell_length_c [14.3367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Dy3(ZnGa)4] _chemical_formula_sum '[Dy6 Zn8 Ga8]' _cell_volume [422.1827] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.5000 0.1261 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Zn Zn2 8 0.0000 0.3118 0.3348 1 Ga Ga3 4 0.0000 0.0000 0.2192 1 Ga Ga4 4 0.0000 0.1872 0.5000 1 ]
OQMD
548635
Gd2TmW
data_[Gd8Tm4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3685] _cell_length_b [7.3685] _cell_length_c [7.3685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Gd2TmW] _chemical_formula_sum '[Gd8 Tm4 W4]' _cell_volume [400.0767] _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 [ Gd Gd0 8 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1397831
BaCoP2O7
data_[Ba2Co2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.8785] _cell_length_b [8.7194] _cell_length_c [4.6819] _cell_angle_alpha [90.0000] _cell_angle_beta [96.1713] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [BaCoP2O7] _chemical_formula_sum '[Ba2 Co2 P4 O14]' _cell_volume [279.1755] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.4951 0.0000 1 Co Co1 2 0.0000 0.9010 0.0000 1 P P2 4 0.2088 0.2146 0.4229 1 O O3 4 0.1657 0.7121 0.2888 1 O O4 4 0.1663 0.0615 0.2767 1 O O5 4 0.2174 0.8338 0.7784 1 O O6 2 0.0000 0.2909 0.5000 1 ]
ALEX_PBE
agm004455732
OsSe
data_[Os4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.3889] _cell_length_b [7.3889] _cell_length_c [3.0903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [OsSe] _chemical_formula_sum '[Os4 Se4]' _cell_volume [168.7188] _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 [ Os Os0 4 0.1317 0.8683 0.5000 1 Se Se1 4 0.1928 0.1928 0.5000 1 ]
ALEX_SCAN
agm004346603
MnZnTc2
data_[Mn3Zn3Tc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.6648] _cell_length_b [2.6648] _cell_length_c [25.6205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [MnZnTc2] _chemical_formula_sum '[Mn3 Zn3 Tc6]' _cell_volume [157.5632] _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 [ Mn Mn0 3 0.0000 0.0000 0.2515 1 Zn Zn1 3 0.0000 0.0000 0.5032 1 Tc Tc2 3 0.0000 0.0000 0.7482 1 Tc Tc3 3 0.0000 0.0000 0.9972 1 ]
ALEX_PBE
agm003524793
Pm8ScCd2
data_[Pm16Sc2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8396] _cell_length_b [15.4209] _cell_length_c [5.6848] _cell_angle_alpha [90.0000] _cell_angle_beta [113.7119] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm8ScCd2] _chemical_formula_sum '[Pm16 Sc2 Cd4]' _cell_volume [709.5053] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.2060 0.1106 0.1112 1 Pm Pm1 4 0.0000 0.2157 0.5000 1 Pm Pm2 4 0.1038 0.5000 0.2999 1 Sc Sc3 2 0.0000 0.0000 0.5000 1 Cd Cd4 4 0.0000 0.3043 0.0000 1 ]
ALEX_PBE
agm003355929
Er8Sb2Au3
data_[Er16Sb4Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.5876] _cell_length_b [7.0202] _cell_length_c [6.5225] _cell_angle_alpha [90.0000] _cell_angle_beta [100.6976] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er8Sb2Au3] _chemical_formula_sum '[Er16 Sb4 Au6]' _cell_volume [746.3315] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.1294 0.2483 0.3620 1 Er Er1 4 0.0522 0.5000 0.7781 1 Er Er2 4 0.1459 0.0000 0.8509 1 Sb Sb3 4 0.2272 0.5000 0.7312 1 Au Au4 4 0.0000 0.1940 0.0000 1 Au Au5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005594201
NaTbZn10
data_[Na1Tb1Zn10] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2845] _cell_length_b [5.2624] _cell_length_c [9.2504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaTbZn10] _chemical_formula_sum '[Na1 Tb1 Zn10]' _cell_volume [208.5669] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.5000 0.0000 1 Tb Tb1 1 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.5000 0.2419 0.2619 1 Zn Zn3 2 0.0000 0.0000 0.1615 1 Zn Zn4 2 0.0000 0.5000 0.3230 1 Zn Zn5 1 0.5000 0.0000 0.0000 1 Zn Zn6 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002214193
U(ReGe)2
data_[U4Re8Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0017] _cell_length_b [21.3202] _cell_length_c [4.0609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [U(ReGe)2] _chemical_formula_sum '[U4 Re8 Ge8]' _cell_volume [346.4711] _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 0.1446 0.7500 1 Re Re1 4 0.0000 0.0391 0.2500 1 Re Re2 4 0.0000 0.4578 0.2500 1 Ge Ge3 4 0.0000 0.2502 0.2500 1 Ge Ge4 4 0.0000 0.3786 0.7500 1 ]
ALEX_PBE
agm001030934
AcTeH
data_[Ac4Te4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1404] _cell_length_b [4.4909] _cell_length_c [6.7261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5185] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcTeH] _chemical_formula_sum '[Ac4 Te4 H4]' _cell_volume [366.6964] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1392 0.0000 0.7483 1 Te Te1 4 0.1462 0.0000 0.2462 1 H H2 4 0.0794 0.5000 0.7262 1 ]
ALEX_SCAN
agm004299905
Zn2AsPb
data_[Zn2As1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4026] _cell_length_b [3.4026] _cell_length_c [6.9777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Zn2AsPb] _chemical_formula_sum '[Zn2 As1 Pb1]' _cell_volume [80.7859] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0491 1 Zn Zn1 1 0.5000 0.5000 0.2518 1 As As2 1 0.0000 0.0000 0.4142 1 Pb Pb3 1 0.5000 0.5000 0.7849 1 ]
ALEX_PBE
agm001436553
RbSr2ScBe
data_[Rb1Sr2Sc1Be1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3024] _cell_length_b [6.3024] _cell_length_c [4.9461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbSr2ScBe] _chemical_formula_sum '[Rb1 Sr2 Sc1 Be1]' _cell_volume [196.4617] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.0000 1 Sr Sr1 2 0.0000 0.5000 0.0000 1 Sc Sc2 1 0.0000 0.0000 0.5000 1 Be Be3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001152305
Pa2PN
data_[Pa2P1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2020] _cell_length_b [3.2020] _cell_length_c [6.5355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pa2PN] _chemical_formula_sum '[Pa2 P1 N1]' _cell_volume [67.0081] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.5000 0.5000 0.2313 1 P P1 1 0.0000 0.0000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1564771
DySi2PdAu
data_[Dy2Si4Pd2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1816] _cell_length_b [4.1816] _cell_length_c [10.1767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [DySi2PdAu] _chemical_formula_sum '[Dy2 Si4 Pd2 Au2]' _cell_volume [177.9519] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.5000 0.7500 1 Si Si1 4 0.0000 0.5000 0.1372 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 Au Au3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004961534
NaPr(GaI3)2
data_[Na3Pr3Ga6I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.2239] _cell_length_b [8.2239] _cell_length_c [22.0252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [NaPr(GaI3)2] _chemical_formula_sum '[Na3 Pr3 Ga6 I18]' _cell_volume [1290.0368] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.1816 1 Pr Pr1 3 0.0000 0.0000 0.6755 1 Ga Ga2 3 0.0000 0.0000 0.4863 1 Ga Ga3 3 0.0000 0.0000 0.9899 1 I I4 9 0.0361 0.6726 0.2511 1 I I5 9 0.0375 0.3413 0.7504 1 ]
ALEX_PBE
agm002854477
Mn2NbGa
data_[Mn8Nb4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.9096] _cell_length_b [6.9096] _cell_length_c [5.3089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mn2NbGa] _chemical_formula_sum '[Mn8 Nb4 Ga4]' _cell_volume [253.4591] _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 8 0.2441 0.2500 0.6250 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001110265
EuSc3Co
data_[Eu1Sc3Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9922] _cell_length_b [4.9922] _cell_length_c [4.9922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [EuSc3Co] _chemical_formula_sum '[Eu1 Sc3 Co1]' _cell_volume [124.4187] _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 [ Eu Eu0 1 0.5000 0.5000 0.5000 1 Sc Sc1 3 0.0000 0.0000 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 ]
OQMD
932790
ThNpBe
data_[Th4Np4Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Np 1.3600 1.7500 1.0000 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5978] _cell_length_b [6.5978] _cell_length_c [6.5978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThNpBe] _chemical_formula_sum '[Th4 Np4 Be4]' _cell_volume [287.2111] _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 0.2500 0.2500 0.2500 1 Np Np1 4 0.2500 0.2500 0.7500 1 Be Be2 4 0.0000 0.0000 0.0000 1 ]
OQMD
464107
SmTlPd2
data_[Sm4Tl4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8581] _cell_length_b [6.8581] _cell_length_c [6.8581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SmTlPd2] _chemical_formula_sum '[Sm4 Tl4 Pd8]' _cell_volume [322.5641] _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 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005714629
Ce3Sm5S8
data_[Ce9Sm15S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0267] _cell_length_b [8.0267] _cell_length_c [19.6784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce3Sm5S8] _chemical_formula_sum '[Ce9 Sm15 S24]' _cell_volume [1097.9869] _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 [ Ce Ce0 9 0.0000 0.5000 0.5000 1 Sm Sm1 9 0.0000 0.5000 -0.0000 1 Sm Sm2 3 -0.0000 -0.0000 0.5000 1 Sm Sm3 3 0.0000 0.0000 0.0000 1 S S4 18 0.0006 0.5003 0.2503 1 S S5 6 0.0000 0.0000 0.2507 1 ]
ALEX_PBE
agm003466966
Pr5Dy2Tl
data_[Pr10Dy4Tl2] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.2312] _cell_length_b [14.5327] _cell_length_c [5.0497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Pr5Dy2Tl] _chemical_formula_sum '[Pr10 Dy4 Tl2]' _cell_volume [530.6677] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0041 0.7386 0.0000 1 Pr Pr1 4 0.2478 0.8737 0.5000 1 Pr Pr2 2 0.0000 0.0000 0.0000 1 Dy Dy3 4 0.2487 0.1215 0.5000 1 Tl Tl4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005943980
Pm(FeNi2)2
data_[Pm2Fe4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.2910] _cell_length_b [6.2910] _cell_length_c [4.8371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm(FeNi2)2] _chemical_formula_sum '[Pm2 Fe4 Ni8]' _cell_volume [191.4350] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 Ni Ni2 8 0.1959 0.1959 0.5000 1 ]
ALEX_PBE
agm001943037
ErScSe2
data_[Er3Sc3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9688] _cell_length_b [3.9688] _cell_length_c [19.2795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErScSe2] _chemical_formula_sum '[Er3 Sc3 Se6]' _cell_volume [262.9984] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 -0.0000 -0.0000 0.5000 1 Sc Sc1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.2539 1 ]
ALEX_PBE
agm005981187
Ti4Tc3Rh
data_[Ti4Tc3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0923] _cell_length_b [4.4007] _cell_length_c [8.7712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ti4Tc3Rh] _chemical_formula_sum '[Ti4 Tc3 Rh1]' _cell_volume [119.3630] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.5000 0.0000 0.2548 1 Ti Ti1 1 0.5000 0.5000 0.0000 1 Ti Ti2 1 0.5000 0.5000 0.5000 1 Tc Tc3 2 0.0000 0.5000 0.2465 1 Tc Tc4 1 0.0000 0.0000 0.5000 1 Rh Rh5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002997965
Cd2Sn2Mo
data_[Cd4Sn4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5970] _cell_length_b [7.5970] _cell_length_c [4.0174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cd2Sn2Mo] _chemical_formula_sum '[Cd4 Sn4 Mo2]' _cell_volume [231.8618] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.1336 0.3664 0.0000 1 Sn Sn1 4 0.1735 0.6735 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001671276
SrVGa2Ge
data_[Sr1V1Ga2Ge1] 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 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8628] _cell_length_b [4.8628] _cell_length_c [4.7948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrVGa2Ge] _chemical_formula_sum '[Sr1 V1 Ga2 Ge1]' _cell_volume [113.3818] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 V V1 1 0.5000 0.5000 0.0000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Ge Ge3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm004181319
K2SrMn
data_[K8Sr4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.7815] _cell_length_b [8.7815] _cell_length_c [8.7815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [K2SrMn] _chemical_formula_sum '[K8 Sr4 Mn4]' _cell_volume [677.1872] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 K K1 4 0.2500 0.2500 0.2500 1 Sr Sr2 4 0.2500 0.2500 0.7500 1 Mn Mn3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005029336
RbTlSiTe3
data_[Rb4Tl4Si4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0069] _cell_length_b [8.8487] _cell_length_c [10.0054] _cell_angle_alpha [90.0000] _cell_angle_beta [118.4861] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbTlSiTe3] _chemical_formula_sum '[Rb4 Tl4 Si4 Te12]' _cell_volume [934.3283] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1743 0.5000 0.7223 1 Tl Tl1 4 0.0000 0.3050 0.0000 1 Si Si2 4 0.0030 0.0000 0.6212 1 Te Te3 8 0.1046 0.2363 0.3512 1 Te Te4 4 0.2208 0.0000 0.8551 1 ]
ALEX_PBE
agm001307797
SrPmSiHg
data_[Sr4Pm4Si4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 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 [7.5914] _cell_length_b [7.5914] _cell_length_c [7.5914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrPmSiHg] _chemical_formula_sum '[Sr4 Pm4 Si4 Hg4]' _cell_volume [437.4954] _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 0.0000 1 Pm Pm1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.2500 0.2500 0.2500 1 ]
OQMD
1230609
NpTe
data_[Np1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0010] _cell_length_b [4.0010] _cell_length_c [4.2549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NpTe] _chemical_formula_sum '[Np1 Te1]' _cell_volume [58.9858] _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 [ Np Np0 1 0.3333 0.6667 0.5000 1 Te Te1 1 0.0000 0.0000 0.0000 1 ]
OQMD
23779
Ce5Co4Ge13
data_[Ce10Co8Ge26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.3169] _cell_length_b [45.6262] _cell_length_c [4.3411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ce5Co4Ge13] _chemical_formula_sum '[Ce10 Co8 Ge26]' _cell_volume [855.0446] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1068 0.5000 1 Ce Ce1 4 0.0000 0.2869 0.0000 1 Ce Ce2 2 0.0000 0.5000 0.0000 1 Co Co3 4 0.0000 0.1804 0.5000 1 Co Co4 4 0.0000 0.4285 0.0000 1 Ge Ge5 4 0.0000 0.0508 0.0000 1 Ge Ge6 4 0.0000 0.1598 0.0000 1 Ge Ge7 4 0.0000 0.2327 0.5000 1 Ge Ge8 4 0.0000 0.3404 0.5000 1 Ge Ge9 4 0.0000 0.3786 0.0000 1 Ge Ge10 4 0.0000 0.4493 0.5000 1 Ge Ge11 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002900757
V2ZnIr
data_[V8Zn4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.0307] _cell_length_b [7.0307] _cell_length_c [5.0389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [V2ZnIr] _chemical_formula_sum '[V8 Zn4 Ir4]' _cell_volume [249.0762] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 8 0.2176 0.2500 0.1250 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004069811
BeHg2P
data_[Be2Hg4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9903] _cell_length_b [6.0055] _cell_length_c [8.7118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BeHg2P] _chemical_formula_sum '[Be2 Hg4 P2]' _cell_volume [156.4463] _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 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.2767 1 P P2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002787921
AlCd2I
data_[Al4Cd8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1211] _cell_length_b [7.1211] _cell_length_c [11.8240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlCd2I] _chemical_formula_sum '[Al4 Cd8 I4]' _cell_volume [599.5942] _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 [ Al Al0 4 0.0000 0.0000 0.5000 1 Cd Cd1 8 0.1999 0.2500 0.6250 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004146771
Zr2TaNi
data_[Zr4Ta2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0322] _cell_length_b [4.0322] _cell_length_c [9.1706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Zr2TaNi] _chemical_formula_sum '[Zr4 Ta2 Ni2]' _cell_volume [149.1030] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.5000 1 Zr Zr1 2 0.0000 0.5000 0.2500 1 Ta Ta2 2 0.0000 0.0000 0.0000 1 Ni Ni3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm003406510
Er(TmSe)2
data_[Er2Tm4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9905] _cell_length_b [3.9905] _cell_length_c [15.8971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Er(TmSe)2] _chemical_formula_sum '[Er2 Tm4 Se4]' _cell_volume [253.1507] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0000 0.0000 0.3572 1 Se Se2 4 0.0000 0.0000 0.1760 1 ]
ALEX_PBE
agm004009525
AlTc3
data_[Al3Tc9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5645] _cell_length_b [8.5645] _cell_length_c [2.7420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AlTc3] _chemical_formula_sum '[Al3 Tc9]' _cell_volume [174.1825] _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 [ Al Al0 3 0.0000 0.0000 0.0000 1 Tc Tc1 9 0.0000 0.5000 0.0000 1 ]
OQMD
377528
CeZrSi2
data_[Ce4Zr4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0275] _cell_length_b [7.0275] _cell_length_c [7.0275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeZrSi2] _chemical_formula_sum '[Ce4 Zr4 Si8]' _cell_volume [347.0543] _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 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Si Si2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003551468
PmNd3Y4
data_[Pm2Nd6Y8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.6185] _cell_length_b [7.3688] _cell_length_c [6.3568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [PmNd3Y4] _chemical_formula_sum '[Pm2 Nd6 Y8]' _cell_volume [544.2416] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.1268 0.6491 1 Nd Nd1 4 0.2498 0.8741 0.4799 1 Nd Nd2 2 0.0000 0.8740 0.1488 1 Y Y3 4 0.2498 0.3773 0.4821 1 Y Y4 2 0.0000 0.3770 0.1469 1 Y Y5 2 0.0000 0.6228 0.6464 1 ]
ALEX_PBE
agm001241876
TmGe2Bi
data_[Tm1Ge2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8568] _cell_length_b [4.8568] _cell_length_c [3.9511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmGe2Bi] _chemical_formula_sum '[Tm1 Ge2 Bi1]' _cell_volume [93.2015] _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 [ Tm Tm0 1 0.0000 0.0000 0.5000 1 Ge Ge1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003846296
Be2CrCl
data_[Be8Cr4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8858] _cell_length_b [5.8858] _cell_length_c [5.8858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Be2CrCl] _chemical_formula_sum '[Be8 Cr4 Cl4]' _cell_volume [203.8982] _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 0.0000 1 Be Be1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 Cl Cl3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003762020
SrMgTl5
data_[Sr1Mg1Tl5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2128] _cell_length_b [5.2128] _cell_length_c [7.8692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrMgTl5] _chemical_formula_sum '[Sr1 Mg1 Tl5]' _cell_volume [213.8296] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.0000 0.5000 0.2902 1 Tl Tl3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003675342
Ba5GaO6
data_[Ba10Ga2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6639] _cell_length_b [11.8340] _cell_length_c [6.7087] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7974] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba5GaO6] _chemical_formula_sum '[Ba10 Ga2 O12]' _cell_volume [506.4776] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.1626 0.5000 1 Ba Ba1 4 0.0000 0.3262 0.0000 1 Ba Ba2 2 0.0000 0.5000 0.5000 1 Ga Ga3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2251 0.6735 0.7259 1 O O5 4 0.2029 0.0000 0.8173 1 ]
ALEX_PBE
agm003659438
Dy5Y4Tl
data_[Dy10Y8Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [10.6119] _cell_length_b [10.6119] _cell_length_c [5.8188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Dy5Y4Tl] _chemical_formula_sum '[Dy10 Y8 Tl2]' _cell_volume [655.2667] _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 8 0.0000 0.3160 0.5383 1 Dy Dy1 8 0.1853 0.8147 0.0461 1 Dy Dy2 2 0.0000 0.0000 0.3358 1 Tl Tl3 2 0.0000 0.0000 0.8166 1 ]
ALEX_PBE
agm002651471
MgNbC2
data_[Mg4Nb4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5854] _cell_length_b [5.5854] _cell_length_c [5.5854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgNbC2] _chemical_formula_sum '[Mg4 Nb4 C8]' _cell_volume [174.2418] _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 Nb Nb1 4 0.0000 0.0000 0.0000 1 C C2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002593957
ScTi3Mo
data_[Sc1Ti3Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6927] _cell_length_b [4.6927] _cell_length_c [4.6927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScTi3Mo] _chemical_formula_sum '[Sc1 Ti3 Mo1]' _cell_volume [103.3421] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Ti Ti1 3 0.0000 0.5000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002865365
NaSr2Os
data_[Na4Sr8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.8101] _cell_length_b [8.8101] _cell_length_c [6.9536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NaSr2Os] _chemical_formula_sum '[Na4 Sr8 Os4]' _cell_volume [539.7158] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Sr Sr1 8 0.1843 0.2500 0.1250 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003631523
CePRh2
data_[Ce2P2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7684] _cell_length_b [5.6210] _cell_length_c [3.8692] _cell_angle_alpha [90.0000] _cell_angle_beta [93.4308] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CePRh2] _chemical_formula_sum '[Ce2 P2 Rh4]' _cell_volume [146.9394] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.5000 1 P P1 2 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.2029 0.0000 0.0282 1 ]
ALEX_PBE
agm006070444
Pm4DyEr8
data_[Pm12Dy3Er24] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3693] _cell_length_b [7.3693] _cell_length_c [26.7442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm4DyEr8] _chemical_formula_sum '[Pm12 Dy3 Er24]' _cell_volume [1257.7871] _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 [ Pm Pm0 9 0.0000 0.5000 0.0000 1 Pm Pm1 3 0.0000 0.0000 0.0000 1 Dy Dy2 3 -0.0000 -0.0000 0.5000 1 Er Er3 18 0.0406 0.5203 0.7708 1 Er Er4 6 0.0000 0.0000 0.2176 1 ]
ALEX_PBE
agm005975684
Pm(NdSb)3
data_[Pm4Nd12Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [9.5001] _cell_length_b [9.5001] _cell_length_c [9.5001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Pm(NdSb)3] _chemical_formula_sum '[Pm4 Nd12 Sb12]' _cell_volume [857.4093] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0706 0.5706 0.9294 1 Nd Nd1 4 0.0697 0.4303 0.5697 1 Nd Nd2 4 0.1792 0.8208 0.3208 1 Nd Nd3 4 0.1795 0.1795 0.1795 1 Sb Sb4 12 0.0003 0.2512 0.8742 1 ]
ALEX_PBE
agm005689769
PmMn2C3
data_[Pm4Mn8C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.5944] _cell_length_b [9.3133] _cell_length_c [4.8933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmMn2C3] _chemical_formula_sum '[Pm4 Mn8 C12]' _cell_volume [300.5225] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.2069 0.7500 1 Mn Mn1 8 0.1894 0.5000 0.0000 1 C C2 8 0.1067 0.0741 0.2500 1 C C3 4 0.0000 0.4162 0.2500 1 ]
ALEX_PBE
agm005705483
Sr3Ag6Sn5
data_[Sr6Ag12Sn10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.7777] _cell_length_b [14.1733] _cell_length_c [10.4521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Sr3Ag6Sn5] _chemical_formula_sum '[Sr6 Ag12 Sn10]' _cell_volume [707.7783] _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 4 0.0000 0.3134 0.7574 1 Sr Sr1 2 0.0000 0.0000 0.7587 1 Ag Ag2 4 0.0000 0.1491 0.0122 1 Ag Ag3 4 0.0000 0.3218 0.3986 1 Ag Ag4 2 0.0000 0.5000 0.5233 1 Ag Ag5 2 0.0000 0.5000 0.9696 1 Sn Sn6 4 0.0000 0.1204 0.4646 1 Sn Sn7 4 0.0000 0.3347 0.1282 1 Sn Sn8 2 0.0000 0.0000 0.2048 1 ]
OQMD
1350616
Lu3Ta3(ReN6)2
data_[Lu24Ta24Re16N96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.6196] _cell_length_b [12.6196] _cell_length_c [12.6196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Lu3Ta3(ReN6)2] _chemical_formula_sum '[Lu24 Ta24 Re16 N96]' _cell_volume [2009.7336] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 24 0.0000 0.2500 0.1250 1 Ta Ta1 24 0.0000 0.2500 0.3750 1 Re Re2 16 0.0000 0.0000 0.0000 1 N N3 96 0.0285 0.0566 0.6463 1 ]
ALEX_PBE
agm004267480
Ca2RuRh
data_[Ca4Ru2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0235] _cell_length_b [3.1302] _cell_length_c [5.6993] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0143] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2RuRh] _chemical_formula_sum '[Ca4 Ru2 Rh2]' _cell_volume [158.5233] _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 0.2490 0.5000 0.7500 1 Ru Ru1 2 0.0000 0.5000 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005858801
Cd(GaPb4)2
data_[Cd2Ga4Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.6334] _cell_length_b [4.8048] _cell_length_c [7.8129] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3537] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd(GaPb4)2] _chemical_formula_sum '[Cd2 Ga4 Pb16]' _cell_volume [638.3262] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.5000 0.5000 1 Ga Ga1 4 0.2292 0.0000 0.1296 1 Pb Pb2 4 0.0441 0.0000 0.2353 1 Pb Pb3 4 0.1002 0.5000 0.9660 1 Pb Pb4 4 0.1411 0.0000 0.6933 1 Pb Pb5 4 0.1817 0.5000 0.4124 1 ]
ALEX_PBE
agm004565081
Rb2W(Br2F)2
data_[Rb4W2Br8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0527] _cell_length_b [7.7368] _cell_length_c [6.2738] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6646] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2W(Br2F)2] _chemical_formula_sum '[Rb4 W2 Br8 F4]' _cell_volume [560.4534] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1802 0.5000 0.8146 1 W W1 2 0.0000 0.0000 0.5000 1 Br Br2 8 0.0899 0.2417 0.3109 1 F F3 4 0.1419 0.0000 0.7593 1 ]
OQMD
1059547
TmCrNO
data_[Tm1Cr1N1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3473] _cell_length_b [3.3473] _cell_length_c [4.4124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmCrNO] _chemical_formula_sum '[Tm1 Cr1 N1 O1]' _cell_volume [49.4379] _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 [ Tm Tm0 1 0.0000 0.0000 0.5000 1 Cr Cr1 1 0.5000 0.5000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004619370
Tb2Nd(ThAs2)3
data_[Tb4Nd2Th6As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3319] _cell_length_b [12.6793] _cell_length_c [7.2785] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6113] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Nd(ThAs2)3] _chemical_formula_sum '[Tb4 Nd2 Th6 As12]' _cell_volume [637.3810] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.3329 0.0000 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Th Th2 4 0.0000 0.1655 0.5000 1 Th Th3 2 0.0000 0.5000 0.5000 1 As As4 8 0.2486 0.3310 0.7528 1 As As5 4 0.2438 0.5000 0.2459 1 ]
ALEX_PBE
agm004775180
AcNd2TiN4
data_[Ac4Nd8Ti4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5705] _cell_length_b [12.3644] _cell_length_c [12.3483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcNd2TiN4] _chemical_formula_sum '[Ac4 Nd8 Ti4 N16]' _cell_volume [545.1456] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.4048 0.2500 1 Nd Nd1 8 0.0000 0.1304 0.0405 1 Ti Ti2 4 0.0000 0.3287 0.7500 1 N N3 8 0.0000 0.2342 0.6304 1 N N4 4 0.0000 0.0845 0.2500 1 N N5 4 0.0000 0.5000 0.0000 1 ]
OQMD
1552243
YTmMgCo2
data_[Y2Tm2Mg2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.1463] _cell_length_b [5.6269] _cell_length_c [8.1815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [YTmMgCo2] _chemical_formula_sum '[Y2 Tm2 Mg2 Co4]' _cell_volume [190.8796] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.2096 1 Tm Tm1 2 0.0000 0.5000 0.7924 1 Mg Mg2 2 0.0000 0.0000 0.0008 1 Co Co3 4 0.0000 0.2009 0.4986 1 ]
ALEX_PBE
agm005761375
CuNi5Sb
data_[Cu1Ni5Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1613] _cell_length_b [4.1613] _cell_length_c [5.3241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuNi5Sb] _chemical_formula_sum '[Cu1 Ni5 Sb1]' _cell_volume [92.1953] _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 [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2323 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 Sb Sb3 1 0.5000 0.5000 0.5000 1 ]