Database
stringclasses
6 values
Material ID
stringlengths
4
12
Reduced Formula
stringlengths
1
25
CIF
stringlengths
759
8.78k
ALEX_PBE
agm006121070
La6Sm12Tm
data_[La18Sm36Tm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [16.7023] _cell_length_b [16.7023] _cell_length_c [8.4410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La6Sm12Tm] _chemical_formula_sum '[La18 Sm36 Tm3]' _cell_volume [2039.2856] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0861 0.1723 0.6485 1 Sm Sm1 18 0.0000 0.3781 0.5000 1 Sm Sm2 18 0.0931 0.5466 0.8096 1 Tm Tm3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005774613
CsK14Li
data_[Cs1K14Li1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [10.2246] _cell_length_b [10.2246] _cell_length_c [10.8847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsK14Li] _chemical_formula_sum '[Cs1 K14 Li1]' _cell_volume [1137.9235] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 K K1 8 0.2305 0.2305 0.2602 1 K K2 2 0.0000 0.5000 0.0000 1 K K3 2 0.0000 0.5000 0.5000 1 K K4 1 0.0000 0.0000 0.0000 1 K K5 1 0.5000 0.5000 0.0000 1 Li Li6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005641291
Sm2Y4Se9
data_[Sm4Y8Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [7.2668] _cell_length_b [7.2668] _cell_length_c [19.5925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [165] _chemical_formula_structural [Sm2Y4Se9] _chemical_formula_sum '[Sm4 Y8 Se18]' _cell_volume [896.0004] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1500 1 Y Y1 4 0.3333 0.6667 0.0139 1 Y Y2 4 0.3333 0.6667 0.8177 1 Se Se3 12 0.0221 0.3664 0.4165 1 Se Se4 6 0.0000 0.3113 0.7500 1 ]
ALEX_PBE
agm005209436
ThAlRuC
data_[Th2Al2Ru2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8874] _cell_length_b [3.8874] _cell_length_c [9.2486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ThAlRuC] _chemical_formula_sum '[Th2 Al2 Ru2 C2]' _cell_volume [139.7651] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.8555 1 Al Al1 2 0.0000 0.5000 0.3306 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 C C3 2 0.0000 0.5000 0.1171 1 ]
ALEX_PBE
agm001391176
PaReMoW
data_[Pa4Re4Mo4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6009] _cell_length_b [6.6009] _cell_length_c [6.6009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PaReMoW] _chemical_formula_sum '[Pa4 Re4 Mo4 W4]' _cell_volume [287.6088] _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 [ Pa Pa0 4 0.0000 0.0000 0.5000 1 Re Re1 4 0.2500 0.2500 0.7500 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 W W3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004425640
TeP3
data_[Te2P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [5.3015] _cell_length_b [5.3015] _cell_length_c [5.3015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [TeP3] _chemical_formula_sum '[Te2 P6]' _cell_volume [149.0041] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.0000 0.0000 0.0000 1 P P1 6 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004568521
LiPr2(NdAu2)2
data_[Li2Pr4Nd4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.2103] _cell_length_b [7.2103] _cell_length_c [8.6128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LiPr2(NdAu2)2] _chemical_formula_sum '[Li2 Pr4 Nd4 Au8]' _cell_volume [447.7709] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.0000 0.5000 0.2500 1 Nd Nd2 4 0.0000 0.0000 0.3134 1 Au Au3 8 0.2427 0.2427 0.0000 1 ]
ALEX_PBE
agm001930824
NpCuPt2
data_[Np3Cu3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3361] _cell_length_b [4.3361] _cell_length_c [13.5068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NpCuPt2] _chemical_formula_sum '[Np3 Cu3 Pt6]' _cell_volume [219.9319] _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 [ Np Np0 3 -0.0000 -0.0000 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 Pt Pt2 6 0.0000 0.0000 0.2761 1 ]
OQMD
1554689
PmSnIr4
data_[Pm1Sn1Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8012] _cell_length_b [3.8012] _cell_length_c [8.4989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmSnIr4] _chemical_formula_sum '[Pm1 Sn1 Ir4]' _cell_volume [122.8011] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Ir Ir2 4 0.0000 0.5000 0.2712 1 ]
ALEX_PBE
agm001849660
AcNpSb
data_[Ac2Np2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Np 1.3600 1.7500 1.0000 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.1312] _cell_length_b [4.1312] _cell_length_c [11.0905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AcNpSb] _chemical_formula_sum '[Ac2 Np2 Sb2]' _cell_volume [189.2770] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.2741 1 Np Np1 2 0.0000 0.0000 0.9769 1 Sb Sb2 2 0.0000 0.0000 0.5990 1 ]
ALEX_PBE
agm005766517
SrUBr5
data_[Sr4U4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 U 1.3800 1.7500 0.9913 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.1757] _cell_length_b [10.4053] _cell_length_c [11.3294] _cell_angle_alpha [90.0000] _cell_angle_beta [115.6943] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [SrUBr5] _chemical_formula_sum '[Sr4 U4 Br20]' _cell_volume [1187.1900] _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 0.0849 0.2500 1 U U1 4 0.2500 0.2500 0.0000 1 Br Br2 8 0.0982 0.3048 0.1428 1 Br Br3 8 0.2083 0.0214 0.5236 1 Br Br4 4 0.0000 0.2238 0.7500 1 ]
ALEX_PBE
agm003303710
Pm2Sc3Tl2
data_[Pm4Sc6Tl4] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7206] _cell_length_b [4.5805] _cell_length_c [7.7338] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5337] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2Sc3Tl2] _chemical_formula_sum '[Pm4 Sc6 Tl4]' _cell_volume [391.2981] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1368 0.0000 0.2792 1 Sc Sc1 4 0.1226 0.5000 0.9411 1 Sc Sc2 2 0.0000 0.5000 0.5000 1 Tl Tl3 4 0.1581 0.0000 0.7185 1 ]
ALEX_PBE
agm005754448
BaTcF5
data_[Ba4Tc4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tc 1.9000 1.3500 0.7417 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.1512] _cell_length_b [7.1004] _cell_length_c [8.5897] _cell_angle_alpha [90.0000] _cell_angle_beta [115.9555] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaTcF5] _chemical_formula_sum '[Ba4 Tc4 F20]' _cell_volume [556.6787] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.4517 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 F F2 8 0.0138 0.2883 0.9768 1 F F3 8 0.2162 0.0221 0.6120 1 F F4 4 0.0000 0.0527 0.2500 1 ]
OQMD
473347
Mn2HgTe
data_[Mn8Hg4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6528] _cell_length_b [6.6528] _cell_length_c [6.6528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn2HgTe] _chemical_formula_sum '[Mn8 Hg4 Te4]' _cell_volume [294.4566] _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 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002125766
V2PW
data_[V4P2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.7900] _cell_length_b [4.1564] _cell_length_c [5.6659] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7319] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [V2PW] _chemical_formula_sum '[V4 P2 W2]' _cell_volume [109.5778] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.3071 0.5000 0.3252 1 V V1 1 0.5127 0.0000 0.2007 1 V V2 1 0.8234 0.5000 0.5944 1 V V3 1 0.9799 0.0000 0.9730 1 P P4 1 0.5610 0.0000 0.6402 1 P P5 1 0.7990 0.5000 0.1681 1 W W6 1 0.0476 0.0000 0.4679 1 W W7 1 0.3750 0.5000 0.8273 1 ]
OQMD
439362
Er2TcSb
data_[Er8Tc4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0988] _cell_length_b [7.0988] _cell_length_c [7.0988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Er2TcSb] _chemical_formula_sum '[Er8 Tc4 Sb4]' _cell_volume [357.7235] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 ]
OQMD
716469
Li2CoAs
data_[Li8Co4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7194] _cell_length_b [5.7194] _cell_length_c [5.7194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li2CoAs] _chemical_formula_sum '[Li8 Co4 As4]' _cell_volume [187.0890] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Li Li1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.0000 1 As As3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001033378
InPdS
data_[In4Pd4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3787] _cell_length_b [3.7549] _cell_length_c [8.3281] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8372] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [InPdS] _chemical_formula_sum '[In4 Pd4 S4]' _cell_volume [280.7097] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0479 0.0000 0.3083 1 Pd Pd1 4 0.1564 0.5000 0.5671 1 S S2 4 0.1135 0.5000 0.8420 1 ]
ALEX_PBE
agm004962809
Na2NpInI6
data_[Na6Np3In3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Np 1.3600 1.7500 1.0000 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.1348] _cell_length_b [8.1348] _cell_length_c [22.7430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Na2NpInI6] _chemical_formula_sum '[Na6 Np3 In3 I18]' _cell_volume [1303.3782] _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 0.4861 1 Na Na1 3 0.0000 0.0000 0.9968 1 Np Np2 3 0.0000 0.0000 0.6727 1 In In3 3 0.0000 0.0000 0.1831 1 I I4 9 0.0062 0.3493 0.4141 1 I I5 9 0.0210 0.6378 0.2524 1 ]
ALEX_SCAN
agm003195615
LiAl2
data_[Li4Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.9730] _cell_length_b [14.4788] _cell_length_c [4.4637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiAl2] _chemical_formula_sum '[Li4 Al8]' _cell_volume [192.1411] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1086 0.7500 1 Al Al1 4 0.0000 0.2216 0.2500 1 Al Al2 4 0.0000 0.4448 0.7500 1 ]
ALEX_PBE
agm003526979
Pm8IrPt2
data_[Pm16Ir2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.7910] _cell_length_b [5.0859] _cell_length_c [6.9302] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7934] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm8IrPt2] _chemical_formula_sum '[Pm16 Ir2 Pt4]' _cell_volume [617.9215] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0343 0.0000 0.7830 1 Pm Pm1 4 0.0869 0.5000 0.4339 1 Pm Pm2 4 0.1637 0.5000 0.9650 1 Pm Pm3 4 0.2039 0.0000 0.3304 1 Ir Ir4 2 0.0000 0.5000 0.0000 1 Pt Pt5 4 0.1997 0.0000 0.7395 1 ]
ALEX_SCAN
agm001511535
KRbZr2Be
data_[K1Rb1Zr2Be1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8765] _cell_length_b [4.8765] _cell_length_c [6.7364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KRbZr2Be] _chemical_formula_sum '[K1 Rb1 Zr2 Be1]' _cell_volume [160.1963] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 K K1 1 0.5000 0.5000 0.5000 1 Zr Zr2 2 0.0000 0.5000 0.0000 1 Be Be3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001223204
Sc2TiPd
data_[Sc2Ti1Pd1] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7190] _cell_length_b [4.7190] _cell_length_c [3.4363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2TiPd] _chemical_formula_sum '[Sc2 Ti1 Pd1]' _cell_volume [76.5238] _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 2 0.0000 0.5000 0.0000 1 Ti Ti1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004715701
K8I4BrCl3
data_[K24I12Br3Cl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.6011] _cell_length_b [9.6011] _cell_length_c [23.8192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K8I4BrCl3] _chemical_formula_sum '[K24 I12 Br3 Cl9]' _cell_volume [1901.5136] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 18 0.0052 0.5026 0.2581 1 K K1 6 0.0000 0.0000 0.2591 1 I I2 9 0.0000 0.5000 0.5000 1 I I3 3 -0.0000 -0.0000 0.5000 1 Br Br4 3 -0.0000 -0.0000 0.0000 1 Cl Cl5 9 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004417210
CuHgSe2
data_[Cu1Hg1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6475] _cell_length_b [3.8511] _cell_length_c [6.6692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CuHgSe2] _chemical_formula_sum '[Cu1 Hg1 Se2]' _cell_volume [93.6826] _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 0.5000 0.0000 1 Hg Hg1 1 0.5000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005550003
Sm2Ho2Er15
data_[Sm6Ho6Er45] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [11.1205] _cell_length_b [11.1205] _cell_length_c [17.4171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2Ho2Er15] _chemical_formula_sum '[Sm6 Ho6 Er45]' _cell_volume [1865.3132] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.3261 1 Ho Ho1 6 0.0000 0.0000 0.0983 1 Er Er2 18 0.0000 0.2991 0.0000 1 Er Er3 18 0.0099 0.5049 0.1379 1 Er Er4 9 0.0000 0.5000 0.5000 1 ]
OQMD
1611640
LaCeCu2(AsO)2
data_[La1Ce1Cu2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1052] _cell_length_b [4.1052] _cell_length_c [8.4806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaCeCu2(AsO)2] _chemical_formula_sum '[La1 Ce1 Cu2 As2 O2]' _cell_volume [142.9211] _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 0.1415 1 Ce Ce1 1 0.0000 0.0000 0.8555 1 Cu Cu2 2 0.0000 0.5000 0.5002 1 As As3 1 0.0000 0.0000 0.3456 1 As As4 1 0.5000 0.5000 0.6551 1 O O5 2 0.0000 0.5000 0.0009 1 ]
ALEX_PBE
agm004625813
K3Ba2TaO6
data_[K6Ba4Ta2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4453] _cell_length_b [11.2587] _cell_length_c [6.5529] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1726] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Ba2TaO6] _chemical_formula_sum '[K6 Ba4 Ta2 O12]' _cell_volume [449.1398] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1519 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Ba Ba2 4 0.0000 0.3322 0.0000 1 Ta Ta3 2 0.0000 0.0000 0.0000 1 O O4 8 0.1930 0.1298 0.1912 1 O O5 4 0.2021 0.0000 0.8146 1 ]
ALEX_PBE
agm002820561
CrCuGe2
data_[Cr4Cu4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.6813] _cell_length_b [6.6813] _cell_length_c [5.5013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CrCuGe2] _chemical_formula_sum '[Cr4 Cu4 Ge8]' _cell_volume [245.5774] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Ge Ge2 8 0.2429 0.7500 0.1250 1 ]
OQMD
1623384
LiMg(ScRh2)2
data_[Li1Mg1Sc2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4358] _cell_length_b [4.4358] _cell_length_c [6.2723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiMg(ScRh2)2] _chemical_formula_sum '[Li1 Mg1 Sc2 Rh4]' _cell_volume [123.4163] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Mg Mg1 1 0.5000 0.5000 0.0000 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 Sc Sc3 1 0.5000 0.5000 0.5000 1 Rh Rh4 4 0.0000 0.5000 0.2542 1 ]
ALEX_PBE
agm001339298
PrNdGdSn
data_[Pr4Nd4Gd4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Gd 1.2000 1.8000 1.0750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8610] _cell_length_b [7.8610] _cell_length_c [7.8610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrNdGdSn] _chemical_formula_sum '[Pr4 Nd4 Gd4 Sn4]' _cell_volume [485.7762] _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 [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.2500 0.2500 0.2500 1 Gd Gd2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001611368
CoNi2AuN
data_[Co1Ni2Au1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8632] _cell_length_b [3.8632] _cell_length_c [3.7905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoNi2AuN] _chemical_formula_sum '[Co1 Ni2 Au1 N1]' _cell_volume [56.5698] _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 [ Co Co0 1 0.0000 0.0000 0.5000 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005730142
Cs2PaTe6
data_[Cs4Pa2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.6219] _cell_length_b [9.5929] _cell_length_c [5.2519] _cell_angle_alpha [90.0000] _cell_angle_beta [94.5610] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2PaTe6] _chemical_formula_sum '[Cs4 Pa2 Te12]' _cell_volume [834.7729] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.1840 0.5000 0.4201 1 Pa Pa1 2 0.0000 0.0000 0.0000 1 Te Te2 8 0.1382 0.1979 0.8975 1 Te Te3 4 0.0000 0.1953 0.5000 1 ]
OQMD
487418
NdNb2Pd
data_[Nd4Nb8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Nb 1.6000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7407] _cell_length_b [6.7407] _cell_length_c [6.7407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdNb2Pd] _chemical_formula_sum '[Nd4 Nb8 Pd4]' _cell_volume [306.2747] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1 Nb Nb1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001517748
HgAsPPt2
data_[Hg1As1P1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0585] _cell_length_b [5.0585] _cell_length_c [4.8854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HgAsPPt2] _chemical_formula_sum '[Hg1 As1 P1 Pt2]' _cell_volume [125.0079] _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 [ Hg Hg0 1 0.5000 0.5000 0.0000 1 As As1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001413314
SiNiPd
data_[Si1Ni1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.9203] _cell_length_b [3.9203] _cell_length_c [2.9287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SiNiPd] _chemical_formula_sum '[Si1 Ni1 Pd1]' _cell_volume [38.9813] _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 [ Si Si0 1 0.0000 0.0000 0.0000 1 Ni Ni1 1 0.6667 0.3333 0.0000 1 Pd Pd2 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm001596080
Zr2VInHg
data_[Zr2V1In1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8372] _cell_length_b [4.8372] _cell_length_c [5.1674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2VInHg] _chemical_formula_sum '[Zr2 V1 In1 Hg1]' _cell_volume [120.9099] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.0000 1 V V1 1 0.0000 0.0000 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 Hg Hg3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002258516
CaCCl
data_[Ca4C4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1224] _cell_length_b [3.9341] _cell_length_c [9.3708] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0602] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaCCl] _chemical_formula_sum '[Ca4 C4 Cl4]' _cell_volume [261.9139] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1418 0.0000 0.1808 1 C C1 4 0.0686 0.5000 0.9610 1 Cl Cl2 4 0.1753 0.0000 0.6694 1 ]
ALEX_PBE
agm004336538
LaFe2Br
data_[La2Fe4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0494] _cell_length_b [4.0494] _cell_length_c [10.7040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LaFe2Br] _chemical_formula_sum '[La2 Fe4 Br2]' _cell_volume [175.5171] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004937292
Tl2SiHgAu6
data_[Tl4Si2Hg2Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.8153] _cell_length_b [8.7616] _cell_length_c [7.8917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Tl2SiHgAu6] _chemical_formula_sum '[Tl4 Si2 Hg2 Au12]' _cell_volume [471.2346] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.3039 0.6673 1 Si Si1 2 0.0000 0.5000 0.2314 1 Hg Hg2 2 0.0000 0.0000 0.2866 1 Au Au3 4 0.0000 0.2650 0.0576 1 Au Au4 4 0.2085 0.0000 0.9645 1 Au Au5 4 0.2147 0.0000 0.5854 1 ]
QE_TB
JQE-797065
TaMn2
data_[Ta1Mn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.6992] _cell_length_b [3.5617] _cell_length_c [4.7812] _cell_angle_alpha [109.7598] _cell_angle_beta [90.0642] _cell_angle_gamma [104.4061] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TaMn2] _chemical_formula_sum '[Ta1 Mn2]' _cell_volume [41.7150] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.9373 0.8972 0.0278 1 Mn Mn1 1 0.1255 0.5688 0.4524 1 Mn Mn2 1 0.4636 0.1861 0.6179 1 ]
ALEX_PBE
agm001263790
PaGaSn
data_[Pa1Ga1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2228] _cell_length_b [3.2228] _cell_length_c [7.7706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PaGaSn] _chemical_formula_sum '[Pa1 Ga1 Sn1]' _cell_volume [69.8963] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 1 0.6667 0.3333 0.3233 1 Ga Ga1 1 0.0000 0.0000 0.9954 1 Sn Sn2 1 0.3333 0.6667 0.6812 1 ]
ALEX_PBE
agm005700328
Dy3Ga4Au7
data_[Dy6Ga8Au14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3615] _cell_length_b [4.3793] _cell_length_c [9.3626] _cell_angle_alpha [90.0000] _cell_angle_beta [123.8459] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy3Ga4Au7] _chemical_formula_sum '[Dy6 Ga8 Au14]' _cell_volume [557.1631] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1811 0.5000 0.6736 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.1234 0.0000 0.8389 1 Ga Ga3 4 0.1765 0.5000 0.3032 1 Au Au4 4 0.0008 0.5000 0.2670 1 Au Au5 4 0.1413 0.0000 0.4034 1 Au Au6 4 0.1873 0.5000 0.0433 1 Au Au7 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004395148
ReAs3
data_[Re1As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.0473] _cell_length_b [3.0473] _cell_length_c [9.2968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ReAs3] _chemical_formula_sum '[Re1 As3]' _cell_volume [74.7644] _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 [ Re Re0 1 0.0000 0.0000 0.5000 1 As As1 2 0.3333 0.6667 0.7006 1 As As2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002416674
NaBe3I
data_[Na1Be3I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9967] _cell_length_b [4.9967] _cell_length_c [4.9967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaBe3I] _chemical_formula_sum '[Na1 Be3 I1]' _cell_volume [124.7543] _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 0.5000 0.5000 0.5000 1 Be Be1 3 0.0000 0.0000 0.5000 1 I I2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002225528
Na2TbIn
data_[Na4Tb2In2] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5429] _cell_length_b [5.5429] _cell_length_c [7.0136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2TbIn] _chemical_formula_sum '[Na4 Tb2 In2]' _cell_volume [215.4863] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.2500 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 In In2 2 0.0000 0.0000 0.5000 1 ]
OQMD
369403
KOs2Rh
data_[K4Os8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4190] _cell_length_b [6.4190] _cell_length_c [6.4190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KOs2Rh] _chemical_formula_sum '[K4 Os8 Rh4]' _cell_volume [264.4904] _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 Os Os1 8 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002832534
GaTcTe2
data_[Ga4Tc4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.3293] _cell_length_b [6.3293] _cell_length_c [11.9957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GaTcTe2] _chemical_formula_sum '[Ga4 Tc4 Te8]' _cell_volume [480.5449] _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 Tc Tc1 4 0.0000 0.0000 0.0000 1 Te Te2 8 0.2171 0.2500 0.1250 1 ]
ALEX_PBE
agm001925844
PaGeP2
data_[Pa3Ge3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3145] _cell_length_b [3.3145] _cell_length_c [26.0516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaGeP2] _chemical_formula_sum '[Pa3 Ge3 P6]' _cell_volume [247.8571] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 3 0.0000 0.0000 0.0000 1 Ge Ge1 3 -0.0000 -0.0000 0.5000 1 P P2 6 0.0000 0.0000 0.1063 1 ]
ALEX_PBE
agm005153555
PmNd5Y2Tm
data_[Pm4Nd20Y8Tm4] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6823] _cell_length_b [20.4911] _cell_length_c [10.7625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [PmNd5Y2Tm] _chemical_formula_sum '[Pm4 Nd20 Y8 Tm4]' _cell_volume [1253.1530] _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 0.2020 0.0086 1 Nd Nd1 4 0.0000 0.0172 0.0208 1 Nd Nd2 4 0.0000 0.2818 0.3084 1 Nd Nd3 4 0.0000 0.2960 0.7025 1 Nd Nd4 4 0.0000 0.3915 0.0241 1 Nd Nd5 4 0.0000 0.4809 0.7442 1 Y Y6 4 0.0000 0.1104 0.7376 1 Y Y7 4 0.0000 0.1163 0.3156 1 Tm Tm8 4 0.0000 0.4089 0.4622 1 ]
ALEX_PBE
agm001586065
ScTl2SbOs
data_[Sc1Tl2Sb1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2965] _cell_length_b [5.2965] _cell_length_c [5.0045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTl2SbOs] _chemical_formula_sum '[Sc1 Tl2 Sb1 Os1]' _cell_volume [140.3878] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 Os Os3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003769369
Ba6SrAc
data_[Ba6Sr1Ac1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 ] _symmetry_space_group_name_H-M [Pm-3] _cell_length_a [7.8310] _cell_length_b [7.8310] _cell_length_c [7.8310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [200] _chemical_formula_structural [Ba6SrAc] _chemical_formula_sum '[Ba6 Sr1 Ac1]' _cell_volume [480.2306] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.2552 0.5000 1 Sr Sr1 1 0.0000 0.0000 0.0000 1 Ac Ac2 1 0.5000 0.5000 0.5000 1 ]
OQMD
1474349
As(BrCl)3
data_[As1Br3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7207] _cell_length_b [5.7207] _cell_length_c [5.7207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [As(BrCl)3] _chemical_formula_sum '[As1 Br3 Cl3]' _cell_volume [187.2144] _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 [ As As0 1 0.0000 0.0000 0.0000 1 Br Br1 3 0.0000 0.0000 0.5000 1 Cl Cl2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001602516
Rb2TaGaF
data_[Rb2Ta1Ga1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.7534] _cell_length_b [6.7534] _cell_length_c [4.9929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2TaGaF] _chemical_formula_sum '[Rb2 Ta1 Ga1 F1]' _cell_volume [227.7152] _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 2 0.0000 0.5000 0.0000 1 Ta Ta1 1 0.0000 0.0000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003794875
Ni2AsIr
data_[Ni2As1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0774] _cell_length_b [3.0774] _cell_length_c [5.4393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ni2AsIr] _chemical_formula_sum '[Ni2 As1 Ir1]' _cell_volume [51.5120] _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 0.0244 1 Ni Ni1 1 0.5000 0.5000 0.2454 1 As As2 1 0.0000 0.0000 0.4741 1 Ir Ir3 1 0.5000 0.5000 0.7560 1 ]
ALEX_PBE
agm003513285
LaRe2N7
data_[La2Re4N14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.3782] _cell_length_b [9.8309] _cell_length_c [3.8429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LaRe2N7] _chemical_formula_sum '[La2 Re4 N14]' _cell_volume [240.9605] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Re Re1 4 0.0000 0.3013 0.5000 1 N N2 8 0.2040 0.1308 0.5000 1 N N3 4 0.0000 0.2772 0.0000 1 N N4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005028260
Dy3HoErTm
data_[Dy12Ho4Er4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.6998] _cell_length_b [5.6377] _cell_length_c [6.7873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0491] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy3HoErTm] _chemical_formula_sum '[Dy12 Ho4 Er4 Tm4]' _cell_volume [753.8067] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0196 0.5000 0.2491 1 Dy Dy1 4 0.1614 0.0000 0.2483 1 Dy Dy2 4 0.2192 0.0000 0.7501 1 Ho Ho3 4 0.1468 0.5000 0.5286 1 Er Er4 4 0.1470 0.5000 0.9702 1 Tm Tm5 4 0.0568 0.0000 0.7524 1 ]
OQMD
1720800
Cs2GePdF6
data_[Cs4Ge2Pd2F12] 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 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.0139] _cell_length_b [6.0139] _cell_length_c [9.5445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2GePdF6] _chemical_formula_sum '[Cs4 Ge2 Pd2 F12]' _cell_volume [345.1920] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.5000 0.2500 1 Ge Ge1 2 0.0000 0.0000 0.5000 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 F F3 8 0.2215 0.7785 0.5000 1 F F4 4 0.0000 0.0000 0.3022 1 ]
OQMD
798947
HfScAlFe
data_[Hf4Sc4Al4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3836] _cell_length_b [6.3836] _cell_length_c [6.3836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfScAlFe] _chemical_formula_sum '[Hf4 Sc4 Al4 Fe4]' _cell_volume [260.1361] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Fe Fe3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004947413
Na2BeGeCl6
data_[Na6Be3Ge3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.6608] _cell_length_b [6.6608] _cell_length_c [20.8291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Na2BeGeCl6] _chemical_formula_sum '[Na6 Be3 Ge3 Cl18]' _cell_volume [800.3012] _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 0.0157 1 Na Na1 3 0.0000 0.0000 0.5092 1 Be Be2 3 0.0000 0.0000 0.2615 1 Ge Ge3 3 0.0000 0.0000 0.8148 1 Cl Cl4 9 0.0070 0.2939 0.2615 1 Cl Cl5 9 0.0305 0.6837 0.4247 1 ]
ALEX_PBE
agm003176650
Ta2CoRu
data_[Ta2Co1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.0378] _cell_length_b [4.1951] _cell_length_c [5.0621] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9060] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Ta2CoRu] _chemical_formula_sum '[Ta2 Co1 Ru1]' _cell_volume [62.0400] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0151 0.5000 0.9234 1 Ta Ta1 1 0.7427 0.0000 0.3402 1 Co Co2 1 0.2852 0.5000 0.4342 1 Ru Ru3 1 0.4569 0.0000 0.8022 1 ]
OQMD
1472441
Ti4GaTe8
data_[Ti16Ga4Te32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [11.2786] _cell_length_b [11.2786] _cell_length_c [11.2786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ti4GaTe8] _chemical_formula_sum '[Ti16 Ga4 Te32]' _cell_volume [1434.7067] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 16 0.1069 0.1069 0.3931 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Te Te2 16 0.1315 0.1315 0.6315 1 Te Te3 16 0.1368 0.1368 0.1368 1 ]
ALEX_PBE
agm001434099
FeSiNi2Cl
data_[Fe1Si1Ni2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2306] _cell_length_b [4.2306] _cell_length_c [4.9313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeSiNi2Cl] _chemical_formula_sum '[Fe1 Si1 Ni2 Cl1]' _cell_volume [88.2611] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004611140
KAc2(PbS2)3
data_[K2Ac4Pb6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.6311] _cell_length_b [4.5119] _cell_length_c [8.5103] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7906] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KAc2(PbS2)3] _chemical_formula_sum '[K2 Ac4 Pb6 S12]' _cell_volume [700.2963] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Ac Ac1 4 0.1656 0.0000 0.3223 1 Pb Pb2 4 0.1604 0.0000 0.8525 1 Pb Pb3 2 0.0000 0.5000 0.5000 1 S S4 4 0.0062 0.0000 0.2666 1 S S5 4 0.1687 0.5000 0.5597 1 S S6 4 0.1756 0.5000 0.0822 1 ]
ALEX_PBE
agm003012332
Sc2Rh2S
data_[Sc4Rh4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8758] _cell_length_b [6.8758] _cell_length_c [3.8093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc2Rh2S] _chemical_formula_sum '[Sc4 Rh4 S2]' _cell_volume [180.0933] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1681 0.3319 0.0000 1 Rh Rh1 4 0.1353 0.6353 0.5000 1 S S2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003444965
Ga2PdPt4
data_[Ga4Pd2Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5506] _cell_length_b [3.5506] _cell_length_c [19.2557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ga2PdPt4] _chemical_formula_sum '[Ga4 Pd2 Pt8]' _cell_volume [242.7543] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4156 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.1377 1 Pt Pt3 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm003077110
HPd
data_[H4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.1659] _cell_length_b [4.1659] _cell_length_c [4.1659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HPd] _chemical_formula_sum '[H4 Pd4]' _cell_volume [72.2973] _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 [ Pd Pd0 4 0.0000 0.0000 0.5000 1 H H1 4 0.2500 0.2500 0.7500 1 ]
OQMD
1546617
KRb2TiBr6
data_[K4Rb8Ti4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.4046] _cell_length_b [11.4046] _cell_length_c [11.4046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KRb2TiBr6] _chemical_formula_sum '[K4 Rb8 Ti4 Br24]' _cell_volume [1483.3219] _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 8 0.2500 0.2500 0.2500 1 K K1 4 0.0000 0.0000 0.0000 1 Ti Ti2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2735 1 ]
ALEX_PBE
agm004523593
Y2Be3AlIr4
data_[Y2Be3Al1Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0653] _cell_length_b [4.0653] _cell_length_c [9.5376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Y2Be3AlIr4] _chemical_formula_sum '[Y2 Be3 Al1 Ir4]' _cell_volume [157.6286] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.7674 1 Be Be1 2 0.0000 0.5000 0.1117 1 Be Be2 1 0.0000 0.0000 0.5000 1 Al Al3 1 0.5000 0.5000 0.5000 1 Ir Ir4 2 0.0000 0.5000 0.3580 1 Ir Ir5 1 0.0000 0.0000 0.0000 1 Ir Ir6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003793743
AsOsBr2
data_[As3Os3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6004] _cell_length_b [3.6004] _cell_length_c [25.8160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AsOsBr2] _chemical_formula_sum '[As3 Os3 Br6]' _cell_volume [289.8216] _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 [ As As0 3 0.0000 0.0000 0.2290 1 Os Os1 3 0.0000 0.0000 0.5137 1 Br Br2 3 0.0000 0.0000 0.7789 1 Br Br3 3 0.0000 0.0000 0.9784 1 ]
ALEX_PBE
agm005472874
MgCuPt4
data_[Mg4Cu4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4397] _cell_length_b [7.4397] _cell_length_c [7.4397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCuPt4] _chemical_formula_sum '[Mg4 Cu4 Pt16]' _cell_volume [411.7879] _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 0.0000 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 Pt Pt2 16 0.1249 0.3751 0.8751 1 ]
ALEX_SCAN
agm003205067
Zr3Hg2
data_[Zr24Hg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.3055] _cell_length_b [14.3602] _cell_length_c [5.7215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Zr3Hg2] _chemical_formula_sum '[Zr24 Hg16]' _cell_volume [846.7123] _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 [ Zr Zr0 16 0.0542 0.4001 0.0868 1 Zr Zr1 8 0.0000 0.0000 0.0724 1 Hg Hg2 16 0.0300 0.3000 0.6270 1 ]
ALEX_PBE
agm004245604
ReOs2Se
data_[Re2Os4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9806] _cell_length_b [2.8566] _cell_length_c [10.5244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ReOs2Se] _chemical_formula_sum '[Re2 Os4 Se2]' _cell_volume [119.6757] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.0000 0.1824 1 Os Os1 2 0.0000 0.0000 0.9251 1 Os Os2 2 0.5000 0.0000 0.5609 1 Se Se3 2 0.5000 0.0000 0.3308 1 ]
ALEX_PBE
agm005154759
Ba2CdInTe5
data_[Ba8Cd4In4Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.5752] _cell_length_b [21.6370] _cell_length_c [13.5585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ba2CdInTe5] _chemical_formula_sum '[Ba8 Cd4 In4 Te20]' _cell_volume [1342.2106] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.1152 0.6792 1 Ba Ba1 4 0.0000 0.1206 0.2986 1 Cd Cd2 4 0.0000 0.2383 0.0248 1 In In3 4 0.0000 0.4304 0.4463 1 Te Te4 4 0.0000 0.0427 0.0625 1 Te Te5 4 0.0000 0.2795 0.6689 1 Te Te6 4 0.0000 0.3019 0.3849 1 Te Te7 4 0.0000 0.3673 0.9915 1 Te Te8 4 0.0000 0.4951 0.2673 1 ]
ALEX_PBE
agm005816876
SrPPt6
data_[Sr3P3Pt18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0268] _cell_length_b [6.0268] _cell_length_c [14.9094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrPPt6] _chemical_formula_sum '[Sr3 P3 Pt18]' _cell_volume [468.9932] _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 [ Sr Sr0 3 -0.0000 -0.0000 0.5000 1 P P1 3 0.0000 0.0000 0.0000 1 Pt Pt2 18 0.0349 0.5175 0.4124 1 ]
ALEX_PBE
agm004960560
Tb2ErNpS6
data_[Tb6Er3Np3S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.9410] _cell_length_b [6.9410] _cell_length_c [18.6267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Tb2ErNpS6] _chemical_formula_sum '[Tb6 Er3 Np3 S18]' _cell_volume [777.1641] _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 0.4821 1 Tb Tb1 3 0.0000 0.0000 0.9848 1 Er Er2 3 0.0000 0.0000 0.6830 1 Np Np3 3 0.0000 0.0000 0.1850 1 S S4 9 0.0040 0.7052 0.5843 1 S S5 9 0.0328 0.3612 0.7502 1 ]
ALEX_PBE
agm004448300
CaRh
data_[Ca8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.3600] _cell_length_b [8.3600] _cell_length_c [8.3600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [CaRh] _chemical_formula_sum '[Ca8 Rh8]' _cell_volume [584.2721] _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 [ Ca Ca0 8 0.2041 0.2041 0.2041 1 Rh Rh1 8 0.1128 0.1128 0.8872 1 ]
ALEX_PBE
agm004967865
Ac2MnAgO6
data_[Ac2Mn1Ag1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.7899] _cell_length_b [5.7899] _cell_length_c [4.0653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ac2MnAgO6] _chemical_formula_sum '[Ac2 Mn1 Ag1 O6]' _cell_volume [136.2776] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.1141 1 Mn Mn1 1 0.0000 0.0000 0.6451 1 Ag Ag2 1 0.5000 0.5000 0.6359 1 O O3 4 0.2330 0.2330 0.6620 1 O O4 1 0.0000 0.0000 0.1517 1 O O5 1 0.5000 0.5000 0.1376 1 ]
ALEX_PBE
agm003099806
LaMgTl
data_[La2Mg2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1107] _cell_length_b [6.5407] _cell_length_c [6.5790] _cell_angle_alpha [111.2852] _cell_angle_beta [99.0197] _cell_angle_gamma [112.9432] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LaMgTl] _chemical_formula_sum '[La2 Mg2 Tl2]' _cell_volume [176.9394] _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 [ La La0 2 0.2959 0.6580 0.7716 1 Mg Mg1 2 0.0119 0.9433 0.2216 1 Tl Tl2 2 0.4321 0.7318 0.3064 1 ]
ALEX_PBE
agm001360865
TbPrGaAu
data_[Tb4Pr4Ga4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3835] _cell_length_b [7.3835] _cell_length_c [7.3835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbPrGaAu] _chemical_formula_sum '[Tb4 Pr4 Ga4 Au4]' _cell_volume [402.5181] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.7500 1 Pr Pr1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002456714
Cr3MoW
data_[Cr3Mo1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3501] _cell_length_b [4.3501] _cell_length_c [4.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cr3MoW] _chemical_formula_sum '[Cr3 Mo1 W1]' _cell_volume [82.3167] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 3 0.0000 0.0000 0.5000 1 Mo Mo1 1 0.0000 0.0000 0.0000 1 W W2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004098950
Cr2SbSe
data_[Cr2Sb1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6756] _cell_length_b [3.6756] _cell_length_c [5.7813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Cr2SbSe] _chemical_formula_sum '[Cr2 Sb1 Se1]' _cell_volume [78.1069] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.9395 1 Cr Cr1 1 0.5000 0.5000 0.2797 1 Sb Sb2 1 0.0000 0.0000 0.4251 1 Se Se3 1 0.5000 0.5000 0.8557 1 ]
ALEX_PBE
agm005781266
SrLa14Mg
data_[Sr1La14Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.4536] _cell_length_b [7.4536] _cell_length_c [10.5244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrLa14Mg] _chemical_formula_sum '[Sr1 La14 Mg1]' _cell_volume [584.6962] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 La La1 8 0.2408 0.2408 0.2475 1 La La2 2 0.0000 0.5000 0.0000 1 La La3 2 0.0000 0.5000 0.5000 1 La La4 1 0.0000 0.0000 0.0000 1 La La5 1 0.5000 0.5000 0.0000 1 Mg Mg6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004410586
TeRhSe2
data_[Te1Rh1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7966] _cell_length_b [4.7966] _cell_length_c [3.4202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TeRhSe2] _chemical_formula_sum '[Te1 Rh1 Se2]' _cell_volume [78.6896] _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 [ Te Te0 1 0.5000 0.5000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001828072
Pu3Sn
data_[Pu3Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9750] _cell_length_b [3.3729] _cell_length_c [9.7921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Pu3Sn] _chemical_formula_sum '[Pu3 Sn1]' _cell_volume [98.2587] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.0000 0.5000 0.3036 1 Pu Pu1 1 0.5000 0.0000 0.5790 1 Pu Pu2 1 0.5000 0.5000 0.7669 1 Sn Sn3 1 0.0000 0.0000 0.0172 1 ]
ALEX_PBE
agm003393489
Y2Te2S
data_[Y8Te8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4764] _cell_length_b [6.2269] _cell_length_c [12.2081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Y2Te2S] _chemical_formula_sum '[Y8 Te8 S4]' _cell_volume [644.3680] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0626 0.7500 0.7329 1 Y Y1 4 0.1605 0.7500 0.0726 1 Te Te2 4 0.0464 0.2500 0.7127 1 Te Te3 4 0.1610 0.2500 0.0616 1 S S4 4 0.2076 0.2500 0.3819 1 ]
ALEX_PBE
agm005792590
ZrZnGe2
data_[Zr2Zn2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8774] _cell_length_b [3.8774] _cell_length_c [9.3101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ZrZnGe2] _chemical_formula_sum '[Zr2 Zn2 Ge4]' _cell_volume [139.9689] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.2674 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 Ge Ge3 2 0.0000 0.5000 0.8015 1 ]
ALEX_PBE
agm003752810
Th4InTc
data_[Th16In4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.8489] _cell_length_b [13.3042] _cell_length_c [6.2072] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3142] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Th4InTc] _chemical_formula_sum '[Th16 In4 Tc4]' _cell_volume [689.6298] _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 8 0.1151 0.1780 0.5635 1 Th Th1 8 0.2178 0.4128 0.8575 1 In In2 4 0.0000 0.3842 0.2500 1 Tc Tc3 4 0.0000 0.0033 0.2500 1 ]
ALEX_PBE
agm003518450
La2Y8Sc
data_[La4Y16Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9471] _cell_length_b [15.9496] _cell_length_c [5.8773] _cell_angle_alpha [90.0000] _cell_angle_beta [120.2303] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Y8Sc] _chemical_formula_sum '[La4 Y16 Sc2]' _cell_volume [724.6444] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.3040 0.5000 1 Y Y1 8 0.2114 0.1108 0.6583 1 Y Y2 4 0.0000 0.2049 0.0000 1 Y Y3 4 0.0924 0.5000 0.8022 1 Sc Sc4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004120525
YMnCr2
data_[Y3Mn3Cr6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0485] _cell_length_b [3.0485] _cell_length_c [26.1908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YMnCr2] _chemical_formula_sum '[Y3 Mn3 Cr6]' _cell_volume [210.7856] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.5000 1 Mn Mn1 3 -0.0000 -0.0000 0.0000 1 Cr Cr2 6 0.0000 0.0000 0.2653 1 ]
QE_TB
JQE-110813
BH2
data_[B1H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.9926] _cell_length_b [1.7010] _cell_length_c [3.2046] _cell_angle_alpha [90.0000] _cell_angle_beta [114.4218] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BH2] _chemical_formula_sum '[B1 H2]' _cell_volume [14.8533] _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 [ B B0 1 0.9424 0.5000 0.7886 1 H H1 1 0.4848 0.5000 0.8832 1 H H2 1 0.7542 0.5000 0.3107 1 ]
ALEX_PBE
agm003387096
Tb2NdTm2
data_[Tb8Nd4Tm8] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2787] _cell_length_b [5.7175] _cell_length_c [9.6559] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6612] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2NdTm2] _chemical_formula_sum '[Tb8 Nd4 Tm8]' _cell_volume [642.2373] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1576 0.5000 0.5429 1 Tb Tb1 4 0.2330 0.0000 0.7678 1 Nd Nd2 4 0.0508 0.5000 0.8498 1 Tm Tm3 4 0.0537 0.0000 0.3699 1 Tm Tm4 4 0.1421 0.0000 0.0786 1 ]
ALEX_PBE
agm001474603
CaBeZn2Ga
data_[Ca1Be1Zn2Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7007] _cell_length_b [4.7007] _cell_length_c [5.7062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaBeZn2Ga] _chemical_formula_sum '[Ca1 Be1 Zn2 Ga1]' _cell_volume [126.0855] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.5000 1 Zn Zn2 2 0.0000 0.5000 0.0000 1 Ga Ga3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004450355
BeNb
data_[Be8Nb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.5667] _cell_length_b [8.5667] _cell_length_c [4.5567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [BeNb] _chemical_formula_sum '[Be8 Nb8]' _cell_volume [334.4154] _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 [ Be Be0 8 0.1904 0.3096 0.0000 1 Nb Nb1 8 0.1091 0.3909 0.5000 1 ]
ALEX_PBE
agm003209494
Zn2Cd
data_[Zn8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6783] _cell_length_b [3.9923] _cell_length_c [8.1486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Zn2Cd] _chemical_formula_sum '[Zn8 Cd4]' _cell_volume [217.2553] _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 [ Zn Zn0 4 0.1014 0.2500 0.5811 1 Zn Zn1 4 0.1085 0.2500 0.2554 1 Cd Cd2 4 0.1423 0.2500 0.9169 1 ]
ALEX_PBE
agm004623054
Pr6GeRh2Cl3
data_[Pr12Ge2Rh4Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3015] _cell_length_b [12.6493] _cell_length_c [7.7725] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3091] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6GeRh2Cl3] _chemical_formula_sum '[Pr12 Ge2 Rh4 Cl6]' _cell_volume [681.5120] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2438 0.8266 0.2133 1 Pr Pr1 4 0.2239 0.5000 0.2129 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.3328 0.0000 1 Cl Cl4 4 0.0000 0.1600 0.5000 1 Cl Cl5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003289502
Tb3Te4
data_[Tb6Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.1746] _cell_length_b [6.1746] _cell_length_c [12.1786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb3Te4] _chemical_formula_sum '[Tb6 Te8]' _cell_volume [464.3105] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.2500 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.0000 0.2569 1 Te Te3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004988835
Ca2AcSnP
data_[Ca2Ac1Sn1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.3620] _cell_length_b [5.3620] _cell_length_c [6.0010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ca2AcSnP] _chemical_formula_sum '[Ca2 Ac1 Sn1 P1]' _cell_volume [172.5357] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.9638 1 Ac Ac1 1 0.0000 0.0000 0.4997 1 Sn Sn2 1 0.5000 0.5000 0.5607 1 P P3 1 0.0000 0.0000 0.0120 1 ]
ALEX_PBE
agm004771630
TbNd4Tm2Th
data_[Tb2Nd8Tm4Th2] 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 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4007] _cell_length_b [5.1215] _cell_length_c [10.1874] _cell_angle_alpha [90.0000] _cell_angle_beta [116.6630] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbNd4Tm2Th] _chemical_formula_sum '[Tb2 Nd8 Tm4 Th2]' _cell_volume [531.5774] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.2484 0.5000 0.6228 1 Nd Nd2 4 0.2491 0.0000 0.8726 1 Tm Tm3 4 0.0013 0.5000 0.7474 1 Th Th4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004057556
Mg2ReBr
data_[Mg2Re1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0574] _cell_length_b [4.8102] _cell_length_c [5.0926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Mg2ReBr] _chemical_formula_sum '[Mg2 Re1 Br1]' _cell_volume [74.8937] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.5000 0.0000 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Re Re2 1 0.5000 0.0000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]