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8.78k
ALEX_PBE
agm004575848
RbNp2(AgS3)2
data_[Rb1Np2Ag2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Np 1.3600 1.7500 1.0000 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1784] _cell_length_b [7.2662] _cell_length_c [7.7045] _cell_angle_alpha [65.1306] _cell_angle_beta [64.6810] _cell_angle_gamma [61.3513] _symmetry_Int_Tables_number [2] _chemical_formula_structural [RbNp2(AgS3)2] _chemical_formula_sum '[Rb1 Np2 Ag2 S6]' _cell_volume [306.7991] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Np Np1 2 0.1699 0.1662 0.4974 1 Ag Ag2 2 0.0629 0.7906 0.9408 1 S S3 2 0.0275 0.4374 0.7207 1 S S4 2 0.1788 0.9519 0.2830 1 S S5 2 0.4240 0.8397 0.7221 1 ]
ALEX_PBE
agm001034088
LiPbS
data_[Li4Pb4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.4712] _cell_length_b [6.4712] _cell_length_c [6.4712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [LiPbS] _chemical_formula_sum '[Li4 Pb4 S4]' _cell_volume [270.9860] _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 0.1672 0.1672 0.1672 1 Pb Pb1 4 0.1436 0.3564 0.6436 1 S S2 4 0.1164 0.8836 0.3836 1 ]
ALEX_PBE
agm005445173
BeInRh4
data_[Be4In4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2472] _cell_length_b [7.2472] _cell_length_c [7.2472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeInRh4] _chemical_formula_sum '[Be4 In4 Rh16]' _cell_volume [380.6394] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.0000 1 Rh Rh2 16 0.1247 0.3753 0.8753 1 ]
ALEX_PBE
agm004964998
Sr2TlNiH6
data_[Sr2Tl1Ni1H6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9675] _cell_length_b [4.9675] _cell_length_c [6.9753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sr2TlNiH6] _chemical_formula_sum '[Sr2 Tl1 Ni1 H6]' _cell_volume [149.0608] _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 2 0.3333 0.6667 0.8047 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 H H3 6 0.1533 0.8467 0.1265 1 ]
ALEX_PBE
agm004935248
Na2NpMoO6
data_[Na4Np2Mo2O12] 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 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6621] _cell_length_b [5.7291] _cell_length_c [9.8277] _cell_angle_alpha [90.0000] _cell_angle_beta [124.9412] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2NpMoO6] _chemical_formula_sum '[Na4 Np2 Mo2 O12]' _cell_volume [261.3322] _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 0.2447 0.5293 0.7502 1 Np Np1 2 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.5000 0.0000 0.0000 1 O O3 4 0.1585 0.7126 0.4574 1 O O4 4 0.2583 0.2131 0.4585 1 O O5 4 0.3350 0.5214 0.2548 1 ]
ALEX_SCAN
agm002607852
SrMoI3
data_[Sr1Mo1I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5484] _cell_length_b [5.5484] _cell_length_c [5.5484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrMoI3] _chemical_formula_sum '[Sr1 Mo1 I3]' _cell_volume [170.8065] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 I I2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001545090
TaCrNi2Ir
data_[Ta1Cr1Ni2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1690] _cell_length_b [4.1690] _cell_length_c [4.5092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaCrNi2Ir] _chemical_formula_sum '[Ta1 Cr1 Ni2 Ir1]' _cell_volume [78.3745] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003026706
V(BiMo)2
data_[V2Bi4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7899] _cell_length_b [7.7899] _cell_length_c [3.4147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [V(BiMo)2] _chemical_formula_sum '[V2 Bi4 Mo4]' _cell_volume [207.2165] _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 2 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.1645 0.3355 0.0000 1 Mo Mo2 4 0.1301 0.6301 0.5000 1 ]
ALEX_PBE
agm004583722
K2Tm2SnSe6
data_[K4Tm4Sn2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0439] _cell_length_b [12.2092] _cell_length_c [8.2687] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6289] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Tm2SnSe6] _chemical_formula_sum '[K4 Tm4 Sn2 Se12]' _cell_volume [681.3709] _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 0.1683 0.0000 1 Tm Tm1 4 0.0000 0.3316 0.5000 1 Sn Sn2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.2306 0.8379 0.6988 1 Se Se4 4 0.2455 0.5000 0.6952 1 ]
OQMD
1718214
YbZr(BO3)2
data_[Yb3Zr3B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Zr 1.3300 1.5500 0.8600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.9237] _cell_length_b [4.9237] _cell_length_c [15.6801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [YbZr(BO3)2] _chemical_formula_sum '[Yb3 Zr3 B6 O18]' _cell_volume [329.1980] _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 [ Yb Yb0 3 0.0000 0.0000 0.0000 1 Zr Zr1 3 -0.0000 0.0000 0.5000 1 B B2 6 0.0000 0.0000 0.2461 1 O O3 18 0.0277 0.7349 0.2462 1 ]
ALEX_PBE
agm001443620
BeTeIrOs2
data_[Be1Te1Ir1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7937] _cell_length_b [4.7937] _cell_length_c [4.7906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeTeIrOs2] _chemical_formula_sum '[Be1 Te1 Ir1 Os2]' _cell_volume [110.0848] _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 [ Be Be0 1 0.0000 0.0000 0.5000 1 Te Te1 1 0.5000 0.5000 0.0000 1 Os Os2 2 0.0000 0.5000 0.0000 1 Ir Ir3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1455903
BaLiSb
data_[Ba3Li3Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.1839] _cell_length_b [8.1839] _cell_length_c [4.9886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [BaLiSb] _chemical_formula_sum '[Ba3 Li3 Sb3]' _cell_volume [289.3560] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.5750 0.0000 1 Li Li1 3 0.0000 0.2356 0.5000 1 Sb Sb2 2 0.3333 0.6667 0.5000 1 Sb Sb3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001031639
MgHCl
data_[Mg4H4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1564] _cell_length_b [6.0254] _cell_length_c [10.4891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [MgHCl] _chemical_formula_sum '[Mg4 H4 Cl4]' _cell_volume [199.4835] _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 0.5000 0.3713 1 H H1 4 0.0000 0.1860 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.2974 1 ]
ALEX_PBE
agm003903377
AlRuPb
data_[Al1Ru1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3368] _cell_length_b [4.3368] _cell_length_c [3.5325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AlRuPb] _chemical_formula_sum '[Al1 Ru1 Pb1]' _cell_volume [57.5383] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.6667 0.3333 0.5000 1 Ru Ru1 1 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.3333 0.6667 0.0000 1 ]
OQMD
445952
Li2DyGe
data_[Li8Dy4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4600] _cell_length_b [6.4600] _cell_length_c [6.4600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2DyGe] _chemical_formula_sum '[Li8 Dy4 Ge4]' _cell_volume [269.5821] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002620614
Ta3VI
data_[Ta3V1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7720] _cell_length_b [4.7720] _cell_length_c [4.7720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ta3VI] _chemical_formula_sum '[Ta3 V1 I1]' _cell_volume [108.6663] _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 3 0.0000 0.0000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 I I2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002309467
LuIn4Rh
data_[Lu4In16Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1959] _cell_length_b [16.0530] _cell_length_c [7.7328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LuIn4Rh] _chemical_formula_sum '[Lu4 In16 Rh4]' _cell_volume [520.8631] _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 [ Lu Lu0 4 0.0000 0.1318 0.7500 1 In In1 8 0.0000 0.3164 0.5493 1 In In2 4 0.0000 0.0632 0.2500 1 In In3 4 0.0000 0.5000 0.0000 1 Rh Rh4 4 0.0000 0.2363 0.2500 1 ]
ALEX_PBE
agm003583439
NdDy3Tm7
data_[Nd1Dy3Tm7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [6.9810] _cell_length_b [6.9810] _cell_length_c [8.5404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [NdDy3Tm7] _chemical_formula_sum '[Nd1 Dy3 Tm7]' _cell_volume [360.4511] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.6667 0.3333 0.4476 1 Dy Dy1 3 0.3322 0.1661 0.7850 1 Tm Tm2 3 0.1656 0.3311 0.4466 1 Tm Tm3 3 0.5007 0.0014 0.1179 1 Tm Tm4 1 0.0000 0.0000 0.1189 1 ]
ALEX_PBE
agm003987108
TlCuCl2
data_[Tl2Cu2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.1148] _cell_length_b [7.3376] _cell_length_c [8.4166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [TlCuCl2] _chemical_formula_sum '[Tl2 Cu2 Cl4]' _cell_volume [254.1205] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.7837 1 Cu Cu1 2 0.0000 0.0000 0.2927 1 Cl Cl2 2 0.0000 0.0000 0.0218 1 Cl Cl3 2 0.0000 0.5000 0.4018 1 ]
OQMD
1487015
Cr5W7
data_[Cr10W14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.0495] _cell_length_b [5.0495] _cell_length_c [15.7722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Cr5W7] _chemical_formula_sum '[Cr10 W14]' _cell_volume [348.2706] _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 [ Cr Cr0 6 0.0000 0.5000 0.0000 1 Cr Cr1 4 0.3333 0.6667 0.1111 1 W W2 6 0.1662 0.3324 0.2500 1 W W3 4 0.0000 0.0000 0.0893 1 W W4 4 0.3333 0.6667 0.6487 1 ]
ALEX_PBE
agm001519937
CaScTe2Br
data_[Ca1Sc1Te2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1507] _cell_length_b [6.1507] _cell_length_c [4.7349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaScTe2Br] _chemical_formula_sum '[Ca1 Sc1 Te2 Br1]' _cell_volume [179.1250] _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 Sc Sc1 1 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002616251
Ta3TiSb
data_[Ta3Ti1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7500] _cell_length_b [4.7500] _cell_length_c [4.7500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ta3TiSb] _chemical_formula_sum '[Ta3 Ti1 Sb1]' _cell_volume [107.1745] _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 3 0.0000 0.0000 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001473934
ScTi2GeOs
data_[Sc1Ti2Ge1Os1] 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 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7809] _cell_length_b [4.7809] _cell_length_c [4.7235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTi2GeOs] _chemical_formula_sum '[Sc1 Ti2 Ge1 Os1]' _cell_volume [107.9639] _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 Ti Ti1 2 0.0000 0.5000 0.0000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 Os Os3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004806208
NaAc(ErTl2)2
data_[Na3Ac3Er6Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4040] _cell_length_b [5.4040] _cell_length_c [27.7623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaAc(ErTl2)2] _chemical_formula_sum '[Na3 Ac3 Er6 Tl12]' _cell_volume [702.1275] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 -0.0000 -0.0000 0.5000 1 Ac Ac1 3 0.0000 0.0000 0.0000 1 Er Er2 6 0.0000 0.0000 0.2441 1 Tl Tl3 6 0.0000 0.0000 0.1289 1 Tl Tl4 6 0.0000 0.0000 0.3820 1 ]
ALEX_PBE
agm002890859
GaFe2Si
data_[Ga4Fe8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4798] _cell_length_b [6.4798] _cell_length_c [5.1513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GaFe2Si] _chemical_formula_sum '[Ga4 Fe8 Si4]' _cell_volume [216.2893] _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 Fe Fe1 8 0.2210 0.2500 0.1250 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003555729
K3IrO4
data_[K6Ir2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [9.0177] _cell_length_b [6.2356] _cell_length_c [5.6392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [K3IrO4] _chemical_formula_sum '[K6 Ir2 O8]' _cell_volume [317.0967] _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 0.2405 0.2998 0.5161 1 K K1 2 0.0000 0.1747 0.0564 1 Ir Ir2 2 0.0000 0.7756 0.4885 1 O O3 4 0.2080 0.7626 0.5044 1 O O4 2 0.0000 0.0487 0.6210 1 O O5 2 0.0000 0.5224 0.3083 1 ]
ALEX_PBE
agm004646788
Sr2Ac3TbTe6
data_[Sr4Ac6Tb2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0198] _cell_length_b [13.9059] _cell_length_c [8.1808] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1530] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2Ac3TbTe6] _chemical_formula_sum '[Sr4 Ac6 Tb2 Te12]' _cell_volume [861.8330] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.3350 0.0000 1 Ac Ac1 4 0.0000 0.1748 0.5000 1 Tb Tb2 2 0.0000 0.0000 0.0000 1 Ac Ac3 2 0.0000 0.5000 0.5000 1 Te Te4 8 0.2381 0.1609 0.2334 1 Te Te5 4 0.2392 0.0000 0.7549 1 ]
ALEX_PBE
agm004223156
CaZr2Rh
data_[Ca2Zr4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0871] _cell_length_b [4.0871] _cell_length_c [10.3562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaZr2Rh] _chemical_formula_sum '[Ca2 Zr4 Rh2]' _cell_volume [172.9927] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.5000 0.2500 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005709971
Bi(MoO3)2
data_[Bi3Mo6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [9.5053] _cell_length_b [9.5053] _cell_length_c [4.9477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Bi(MoO3)2] _chemical_formula_sum '[Bi3 Mo6 O18]' _cell_volume [387.1345] _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 [ Bi Bi0 2 0.3333 0.6667 0.4870 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 Mo Mo2 6 0.0000 0.3415 0.0000 1 O O3 6 0.0831 0.5416 0.7622 1 O O4 6 0.1239 0.2478 0.7951 1 O O5 6 0.2159 0.7841 0.2129 1 ]
ALEX_PBE
agm003566015
Rb3AgBr5
data_[Rb12Ag4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [9.2961] _cell_length_b [9.2961] _cell_length_c [16.0361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Rb3AgBr5] _chemical_formula_sum '[Rb12 Ag4 Br20]' _cell_volume [1385.7900] _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 0.1552 0.3448 0.0000 1 Rb Rb1 4 0.0000 0.0000 0.2500 1 Ag Ag2 4 0.0000 0.5000 0.2500 1 Br Br3 16 0.1501 0.3499 0.3576 1 Br Br4 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-618485
MoC2
data_[Mo1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [2.2716] _cell_length_b [3.4826] _cell_length_c [4.8096] _cell_angle_alpha [95.7295] _cell_angle_beta [98.6108] _cell_angle_gamma [90.7898] _symmetry_Int_Tables_number [2] _chemical_formula_structural [MoC2] _chemical_formula_sum '[Mo1 C2]' _cell_volume [37.4157] _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 [ Mo Mo0 1 0.0000 0.5000 0.0000 1 C C1 2 0.4978 0.9900 0.8462 1 ]
ALEX_PBE
agm003134944
RbIrRu
data_[Rb2Ir2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.2759] _cell_length_b [4.1024] _cell_length_c [7.0171] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6789] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [RbIrRu] _chemical_formula_sum '[Rb2 Ir2 Ru2]' _cell_volume [150.5181] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.4326 0.0000 0.9015 1 Rb Rb1 1 0.9088 0.5000 0.7412 1 Ir Ir2 1 0.0342 0.0000 0.3715 1 Ru Ru3 1 0.2659 0.5000 0.2673 1 Ru Ru4 1 0.5322 0.0000 0.3862 1 Ir Ir5 1 0.7590 0.5000 0.2605 1 ]
ALEX_PBE
agm001370452
GdThZnRh
data_[Gd4Th4Zn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1555] _cell_length_b [7.1555] _cell_length_c [7.1555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdThZnRh] _chemical_formula_sum '[Gd4 Th4 Zn4 Rh4]' _cell_volume [366.3701] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.2500 0.2500 0.2500 1 Th Th1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002258308
Yb3AlC4
data_[Yb6Al2C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7555] _cell_length_b [3.5476] _cell_length_c [4.3793] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3084] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Yb3AlC4] _chemical_formula_sum '[Yb6 Al2 C8]' _cell_volume [258.1974] _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 [ Yb Yb0 4 0.1695 0.5000 0.2036 1 Yb Yb1 2 0.0000 0.5000 0.5000 1 Al Al2 2 0.0000 0.0000 0.0000 1 C C3 4 0.1052 0.0000 0.7077 1 C C4 4 0.1831 0.0000 0.7337 1 ]
ALEX_PBE
agm004682836
Rb3Dy3ReO8
data_[Rb9Dy9Re3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.8236] _cell_length_b [6.8236] _cell_length_c [19.7766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3Dy3ReO8] _chemical_formula_sum '[Rb9 Dy9 Re3 O24]' _cell_volume [797.4604] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1 Dy Dy1 9 0.0000 0.5000 0.0000 1 Re Re2 3 -0.0000 -0.0000 0.0000 1 O O3 18 0.0257 0.5129 0.7213 1 O O4 6 0.0000 0.0000 0.2761 1 ]
ALEX_PBE
agm001339165
TbSmSnHg
data_[Tb4Sm4Sn4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5607] _cell_length_b [7.5607] _cell_length_c [7.5607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbSmSnHg] _chemical_formula_sum '[Tb4 Sm4 Sn4 Hg4]' _cell_volume [432.2025] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001645576
Na2LiHgSe
data_[Na2Li1Hg1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6258] _cell_length_b [5.6258] _cell_length_c [4.7842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2LiHgSe] _chemical_formula_sum '[Na2 Li1 Hg1 Se1]' _cell_volume [151.4156] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Li Li1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Se Se3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001190155
Ca4NdEu
data_[Ca16Nd4Eu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.1098] _cell_length_b [10.1098] _cell_length_c [10.1098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ca4NdEu] _chemical_formula_sum '[Ca16 Nd4 Eu4]' _cell_volume [1033.3072] _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 16 0.1256 0.1256 0.1256 1 Nd Nd1 4 0.0000 0.0000 0.5000 1 Eu Eu2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004706527
Ba4Pa(WN4)3
data_[Ba8Pa2W6N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pa 1.5000 1.8000 1.0400 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.4006] _cell_length_b [8.4006] _cell_length_c [8.4006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ba4Pa(WN4)3] _chemical_formula_sum '[Ba8 Pa2 W6 N24]' _cell_volume [592.8223] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Pa Pa1 2 0.0000 0.0000 0.0000 1 W W2 6 0.0000 0.0000 0.5000 1 N N3 12 0.0000 0.0000 0.2646 1 N N4 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm001924497
LaSnGe2
data_[La3Sn3Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8198] _cell_length_b [4.8198] _cell_length_c [15.1546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaSnGe2] _chemical_formula_sum '[La3 Sn3 Ge6]' _cell_volume [304.8781] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 -0.0000 -0.0000 0.5000 1 Sn Sn1 3 0.0000 0.0000 0.0000 1 Ge Ge2 6 0.0000 0.0000 0.2836 1 ]
ALEX_PBE
agm003842567
CuHg3
data_[Cu1Hg3] 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 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.2854] _cell_length_b [3.0778] _cell_length_c [6.5692] _cell_angle_alpha [90.0000] _cell_angle_beta [111.2167] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CuHg3] _chemical_formula_sum '[Cu1 Hg3]' _cell_volume [99.6203] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Hg Hg1 2 0.1916 0.5000 0.3687 1 Hg Hg2 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm004964428
SrTl2ReO6
data_[Sr1Tl2Re1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.3458] _cell_length_b [6.3458] _cell_length_c [6.3494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SrTl2ReO6] _chemical_formula_sum '[Sr1 Tl2 Re1 O6]' _cell_volume [221.4304] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.3333 0.6667 0.0018 1 Re Re2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1393 0.2785 0.1800 1 ]
ALEX_PBE
agm004569026
Ac2Sn2H4Ir
data_[Ac4Sn4H8Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.4589] _cell_length_b [6.4589] _cell_length_c [8.2803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac2Sn2H4Ir] _chemical_formula_sum '[Ac4 Sn4 H8 Ir2]' _cell_volume [345.4301] _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 4 0.0000 0.5000 0.2500 1 Sn Sn1 4 0.0000 0.0000 0.3318 1 H H2 8 0.1868 0.1868 0.0000 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-542484
K3Ir
data_[K3Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1319] _cell_length_b [6.3229] _cell_length_c [6.7138] _cell_angle_alpha [116.3195] _cell_angle_beta [90.5936] _cell_angle_gamma [108.9386] _symmetry_Int_Tables_number [1] _chemical_formula_structural [K3Ir] _chemical_formula_sum '[K3 Ir1]' _cell_volume [146.2267] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.4867 0.2314 0.6138 1 K K1 1 0.7188 0.6445 0.3571 1 K K2 1 0.8755 0.0160 0.9947 1 Ir Ir3 1 0.1887 0.6106 0.0293 1 ]
ALEX_SCAN
agm004174974
TlFeW2
data_[Tl2Fe2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0071] _cell_length_b [4.0071] _cell_length_c [7.8393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TlFeW2] _chemical_formula_sum '[Tl2 Fe2 W4]' _cell_volume [125.8773] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.7500 1 Fe Fe1 2 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.0000 0.0000 1 W W3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004828886
Sr2TbScS4
data_[Sr2Tb1Sc1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8947] _cell_length_b [3.9921] _cell_length_c [7.0990] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9737] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sr2TbScS4] _chemical_formula_sum '[Sr2 Tb1 Sc1 S4]' _cell_volume [184.7789] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Sr Sr1 1 0.5000 0.5000 0.0000 1 Tb Tb2 1 0.0000 0.5000 0.5000 1 Sc Sc3 1 0.5000 0.0000 0.5000 1 S S4 2 0.2499 0.0000 0.7258 1 S S5 2 0.2672 0.5000 0.2792 1 ]
ALEX_PBE
agm001851621
EuSc2
data_[Eu2Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4891] _cell_length_b [3.4891] _cell_length_c [14.1914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [EuSc2] _chemical_formula_sum '[Eu2 Sc4]' _cell_volume [172.7676] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 2 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.3198 1 ]
ALEX_PBE
agm004468441
AsPd
data_[As8Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.5950] _cell_length_b [7.5950] _cell_length_c [7.5950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [AsPd] _chemical_formula_sum '[As8 Pd8]' _cell_volume [438.1037] _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 [ As As0 8 0.1826 0.8174 0.8174 1 Pd Pd1 8 0.1382 0.1382 0.8618 1 ]
MP
mp-1212659
K6Na2Fe7O38
data_[K18Na6Fe21O114] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [13.1048] _cell_length_b [13.1048] _cell_length_c [16.7181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [K6Na2Fe7O38] _chemical_formula_sum '[K18 Na6 Fe21 O114]' _cell_volume [2486.4528] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 18 0.0051 0.5028 0.8603 1 Na Na1 6 0.0000 0.0000 0.2465 1 Fe Fe2 9 0.0000 0.2348 0.0000 1 Fe Fe3 9 0.0000 0.7513 0.0000 1 Fe Fe4 3 0.0000 0.0000 0.0000 1 O O5 18 0.0034 0.5042 0.5992 1 O O6 18 0.0250 0.3024 0.6100 1 O O7 18 0.0278 0.6328 0.2657 1 O O8 18 0.0486 0.9322 0.3660 1 O O9 18 0.0821 0.9171 0.0518 1 O O10 18 0.0945 0.5468 0.4383 1 O O11 6 0.0000 0.0000 0.3999 1 ]
OQMD
530883
Ta2SbPb
data_[Ta8Sb4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8847] _cell_length_b [6.8847] _cell_length_c [6.8847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ta2SbPb] _chemical_formula_sum '[Ta8 Sb4 Pb4]' _cell_volume [326.3223] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005141694
Nd2TlZn2Pd5
data_[Nd4Tl2Zn4Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.9251] _cell_length_b [9.9251] _cell_length_c [3.8872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Nd2TlZn2Pd5] _chemical_formula_sum '[Nd4 Tl2 Zn4 Pd10]' _cell_volume [382.9197] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1788 0.3212 0.0000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.1171 0.6171 0.0000 1 Pd Pd3 8 0.0668 0.7865 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004696893
K3CePm3S8
data_[K9Ce3Pm9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2848] _cell_length_b [8.2848] _cell_length_c [22.4005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3CePm3S8] _chemical_formula_sum '[K9 Ce3 Pm9 S24]' _cell_volume [1331.5344] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.5000 1 Ce Ce1 3 -0.0000 -0.0000 0.0000 1 Pm Pm2 9 0.0000 0.5000 0.0000 1 S S3 18 0.0094 0.5047 0.7324 1 S S4 6 0.0000 0.0000 0.2650 1 ]
ALEX_PBE
agm001578759
HfZnTeBr2
data_[Hf1Zn1Te1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9097] _cell_length_b [4.9097] _cell_length_c [5.6710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfZnTeBr2] _chemical_formula_sum '[Hf1 Zn1 Te1 Br2]' _cell_volume [136.7003] _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 [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001605038
CuRhW2S
data_[Cu1Rh1W2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3975] _cell_length_b [4.3975] _cell_length_c [4.3272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuRhW2S] _chemical_formula_sum '[Cu1 Rh1 W2 S1]' _cell_volume [83.6799] _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 0.5000 0.5000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.5000 0.0000 1 S S3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001406642
TmPuPaTc
data_[Tm4Pu4Pa4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0414] _cell_length_b [7.0414] _cell_length_c [7.0414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmPuPaTc] _chemical_formula_sum '[Tm4 Pu4 Pa4 Tc4]' _cell_volume [349.1190] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Pa Pa2 4 0.2500 0.2500 0.7500 1 Tc Tc3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm005476139
Sc4NiSe
data_[Sc16Ni4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8433] _cell_length_b [7.8433] _cell_length_c [7.8433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sc4NiSe] _chemical_formula_sum '[Sc16 Ni4 Se4]' _cell_volume [482.5066] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 16 0.1256 0.1256 0.6256 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Se Se2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001418833
TiNbGe2Au
data_[Ti1Nb1Ge2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8416] _cell_length_b [4.8416] _cell_length_c [4.6841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiNbGe2Au] _chemical_formula_sum '[Ti1 Nb1 Ge2 Au1]' _cell_volume [109.7977] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.0000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003099731
KMgTa
data_[K2Mg2Ta2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6559] _cell_length_b [4.6559] _cell_length_c [12.0470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [KMgTa] _chemical_formula_sum '[K2 Mg2 Ta2]' _cell_volume [226.1559] _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 1 0.0000 0.0000 0.2932 1 K K1 1 0.6667 0.3333 0.6244 1 Mg Mg2 1 0.0000 0.0000 0.9726 1 Mg Mg3 1 0.3333 0.6667 0.8454 1 Ta Ta4 1 0.3333 0.6667 0.0757 1 Ta Ta5 1 0.6667 0.3333 0.0668 1 ]
ALEX_PBE
agm001985690
SmSi2Ir
data_[Sm3Si6Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1011] _cell_length_b [4.1011] _cell_length_c [15.1128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmSi2Ir] _chemical_formula_sum '[Sm3 Si6 Ir3]' _cell_volume [220.1284] _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 3 0.0000 0.0000 0.0000 1 Si Si1 6 0.0000 0.0000 0.2108 1 Ir Ir2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005844527
Cs2PaBr7
data_[Cs8Pa4Br28] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [19.1948] _cell_length_b [8.7664] _cell_length_c [13.7703] _cell_angle_alpha [90.0000] _cell_angle_beta [132.1378] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cs2PaBr7] _chemical_formula_sum '[Cs8 Pa4 Br28]' _cell_volume [1718.2190] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.1763 0.5331 0.5752 1 Pa Pa1 4 0.0000 0.0652 0.2500 1 Br Br2 8 0.0857 0.1441 0.1539 1 Br Br3 8 0.1056 0.2008 0.7937 1 Br Br4 8 0.1650 0.8935 0.0077 1 Br Br5 4 0.0000 0.3887 0.2500 1 ]
ALEX_PBE
agm005890947
Ce3ThSb2
data_[Ce3Th1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5052] _cell_length_b [4.5052] _cell_length_c [8.9664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ce3ThSb2] _chemical_formula_sum '[Ce3 Th1 Sb2]' _cell_volume [181.9852] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.3595 1 Ce Ce1 1 0.5000 0.5000 0.0000 1 Th Th2 1 0.0000 0.0000 0.0000 1 Sb Sb3 2 0.0000 0.5000 0.7230 1 ]
ALEX_PBE
agm004586511
Na2Pr2PaS6
data_[Na4Pr4Pa2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Pa 1.5000 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1961] _cell_length_b [12.3136] _cell_length_c [7.1157] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3252] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Pr2PaS6] _chemical_formula_sum '[Na4 Pr4 Pa2 S12]' _cell_volume [594.9959] _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 0.1683 0.5000 1 Pr Pr1 4 0.0000 0.3351 0.0000 1 Pa Pa2 2 0.0000 0.0000 0.0000 1 S S3 8 0.2308 0.1614 0.2253 1 S S4 4 0.2370 0.0000 0.7747 1 ]
ALEX_PBE
agm004370856
TlCrRe2
data_[Tl1Cr1Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8926] _cell_length_b [3.9253] _cell_length_c [5.8094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TlCrRe2] _chemical_formula_sum '[Tl1 Cr1 Re2]' _cell_volume [65.9630] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.0000 0.5082 1 Cr Cr1 1 0.0000 0.5000 0.7983 1 Re Re2 1 0.0000 0.5000 0.1954 1 Re Re3 1 0.5000 0.0000 0.9981 1 ]
OQMD
1127018
Cr2CdRu
data_[Cr8Cd4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2269] _cell_length_b [6.2269] _cell_length_c [6.2269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cr2CdRu] _chemical_formula_sum '[Cr8 Cd4 Ru4]' _cell_volume [241.4412] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.2500 0.2500 0.7500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003411268
PmCu2Pt3
data_[Pm4Cu8Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9238] _cell_length_b [3.9238] _cell_length_c [28.2058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PmCu2Pt3] _chemical_formula_sum '[Pm4 Cu8 Pt12]' _cell_volume [434.2719] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.1422 1 Cu Cu1 4 0.0000 0.0000 0.3961 1 Cu Cu2 4 0.0000 0.5000 0.2500 1 Pt Pt3 8 0.0000 0.5000 0.0476 1 Pt Pt4 4 0.0000 0.0000 0.3091 1 ]
ALEX_PBE
agm004593970
La6Ge2SBr3
data_[La12Ge4S2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4769] _cell_length_b [12.9619] _cell_length_c [7.7928] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6982] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6Ge2SBr3] _chemical_formula_sum '[La12 Ge4 S2 Br6]' _cell_volume [715.3734] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2342 0.8371 0.2147 1 La La1 4 0.2470 0.5000 0.2162 1 Ge Ge2 4 0.0000 0.3339 0.0000 1 S S3 2 0.0000 0.0000 0.0000 1 Br Br4 4 0.0000 0.1720 0.5000 1 Br Br5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003373450
Cs5Pb2O5
data_[Cs10Pb4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.2419] _cell_length_b [4.2573] _cell_length_c [11.4213] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7932] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs5Pb2O5] _chemical_formula_sum '[Cs10 Pb4 O10]' _cell_volume [677.8746] _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 0.1409 0.5000 0.0348 1 Cs Cs1 4 0.2470 0.0000 0.6405 1 Cs Cs2 2 0.0000 0.5000 0.5000 1 Pb Pb3 4 0.0183 0.0000 0.7870 1 O O4 4 0.0936 0.5000 0.7709 1 O O5 4 0.1129 0.0000 0.3518 1 O O6 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005255378
MgMn6Nb4O18
data_[Mg1Mn6Nb4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [5.3022] _cell_length_b [5.3022] _cell_length_c [14.3555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [143] _chemical_formula_structural [MgMn6Nb4O18] _chemical_formula_sum '[Mg1 Mn6 Nb4 O18]' _cell_volume [349.5148] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.1833 1 Mn Mn1 1 0.0000 0.0000 0.4977 1 Mn Mn2 1 0.0000 0.0000 0.9752 1 Mn Mn3 1 0.3333 0.6667 0.0024 1 Mn Mn4 1 0.3333 0.6667 0.2839 1 Mn Mn5 1 0.3333 0.6667 0.4960 1 Mn Mn6 1 0.3333 0.6667 0.7076 1 Nb Nb7 1 0.6667 0.3333 0.1319 1 Nb Nb8 1 0.6667 0.3333 0.3493 1 Nb Nb9 1 0.6667 0.3333 0.6415 1 Nb Nb10 1 0.6667 0.3333 0.8582 1 O O11 3 0.0032 0.3475 0.5851 1 O O12 3 0.0055 0.3758 0.9254 1 O O13 3 0.0087 0.6773 0.0802 1 O O14 3 0.3479 0.3471 0.4061 1 O O15 3 0.3761 0.0602 0.2377 1 O O16 3 0.4158 0.3747 0.7515 1 ]
ALEX_PBE
agm004702401
Ca3Nb3TcN8
data_[Ca9Nb9Tc3N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.2785] _cell_length_b [6.2785] _cell_length_c [16.8552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca3Nb3TcN8] _chemical_formula_sum '[Ca9 Nb9 Tc3 N24]' _cell_volume [575.4015] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 9 0.0000 0.5000 0.0000 1 Nb Nb1 9 0.0000 0.5000 0.5000 1 Tc Tc2 3 0.0000 0.0000 0.5000 1 N N3 18 0.0010 0.5005 0.7653 1 N N4 6 0.0000 0.0000 0.2395 1 ]
QE_TB
JQE-404266
Cs3Sn2
data_[Cs3Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.8679] _cell_length_b [3.8679] _cell_length_c [17.0627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Cs3Sn2] _chemical_formula_sum '[Cs3 Sn2]' _cell_volume [221.0686] _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 2 0.3333 0.6667 0.2379 1 Cs Cs1 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.0000 0.0781 1 ]
ALEX_PBE
agm004068152
SrSiTc2
data_[Sr3Si3Tc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3384] _cell_length_b [4.3384] _cell_length_c [17.1680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrSiTc2] _chemical_formula_sum '[Sr3 Si3 Tc6]' _cell_volume [279.8433] _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 Tc Tc1 6 0.0000 0.0000 0.3198 1 Si Si2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm003965850
Ca2SbMo
data_[Ca4Sb2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5768] _cell_length_b [4.5768] _cell_length_c [9.0470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Ca2SbMo] _chemical_formula_sum '[Ca4 Sb2 Mo2]' _cell_volume [189.5050] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ca Ca1 2 0.0000 0.5000 0.7500 1 Sb Sb2 2 0.0000 0.5000 0.2500 1 Mo Mo3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001664700
Ba2BiPbN
data_[Ba2Bi1Pb1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6648] _cell_length_b [5.6648] _cell_length_c [4.9912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2BiPbN] _chemical_formula_sum '[Ba2 Bi1 Pb1 N1]' _cell_volume [160.1657] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005129905
Zn2CuNi5Ge2
data_[Zn4Cu2Ni10Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.5424] _cell_length_b [8.5424] _cell_length_c [3.5548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zn2CuNi5Ge2] _chemical_formula_sum '[Zn4 Cu2 Ni10 Ge4]' _cell_volume [259.4034] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.1685 0.3315 0.0000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.0750 0.8046 0.5000 1 Ni Ni3 2 0.0000 0.5000 0.5000 1 Ge Ge4 4 0.1318 0.6318 0.0000 1 ]
ALEX_PBE
agm001634362
CsZn2PtAu
data_[Cs1Zn2Pt1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9840] _cell_length_b [4.9840] _cell_length_c [5.4337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsZn2PtAu] _chemical_formula_sum '[Cs1 Zn2 Pt1 Au1]' _cell_volume [134.9736] _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 Zn Zn1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002923185
In2Ge2Se
data_[In4Ge4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8156] _cell_length_b [3.8156] _cell_length_c [16.2744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [In2Ge2Se] _chemical_formula_sum '[In4 Ge4 Se2]' _cell_volume [236.9424] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.4032 1 Ge Ge1 4 0.0000 0.5000 0.2500 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
OQMD
460925
Pu2VSi
data_[Pu8V4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5325] _cell_length_b [6.5325] _cell_length_c [6.5325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pu2VSi] _chemical_formula_sum '[Pu8 V4 Si4]' _cell_volume [278.7665] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 8 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003660676
Pr5TlSb4
data_[Pr10Tl2Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [10.2109] _cell_length_b [10.2109] _cell_length_c [6.4338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Pr5TlSb4] _chemical_formula_sum '[Pr10 Tl2 Sb8]' _cell_volume [670.8041] _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 0.1046 0.3091 0.0000 1 Pr Pr1 2 0.0000 0.0000 0.5000 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 Sb Sb3 8 0.1011 0.2990 0.5000 1 ]
ALEX_PBE
agm005825674
Be(CuI3)2
data_[Be4Cu8I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.1868] _cell_length_b [14.1338] _cell_length_c [7.3706] _cell_angle_alpha [90.0000] _cell_angle_beta [118.7486] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Be(CuI3)2] _chemical_formula_sum '[Be4 Cu8 I24]' _cell_volume [1387.0634] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.2481 0.2500 1 Cu Cu1 8 0.2468 0.4239 0.5696 1 I I2 8 0.0914 0.3400 0.5603 1 I I3 8 0.0949 0.1557 0.1293 1 I I4 8 0.2457 0.4135 0.2246 1 ]
ALEX_SCAN
agm002317478
DySiNi
data_[Dy4Si4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0053] _cell_length_b [4.0053] _cell_length_c [14.8762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [DySiNi] _chemical_formula_sum '[Dy4 Si4 Ni4]' _cell_volume [206.6805] _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 2 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.2500 1 Si Si2 4 0.3333 0.6667 0.6258 1 Ni Ni3 4 0.3333 0.6667 0.3784 1 ]
ALEX_PBE
agm005174291
SmHoPu2Te5
data_[Sm1Ho1Pu2Te5] 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 Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5053] _cell_length_b [5.5053] _cell_length_c [11.6858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmHoPu2Te5] _chemical_formula_sum '[Sm1 Ho1 Pu2 Te5]' _cell_volume [354.1732] _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 [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Ho Ho1 1 0.0000 0.0000 0.5000 1 Pu Pu2 2 0.5000 0.5000 0.3214 1 Te Te3 2 0.0000 0.0000 0.2472 1 Te Te4 2 0.0000 0.5000 0.5000 1 Te Te5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm006104226
Ac4Sm6Ho
data_[Ac8Sm12Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.1455] _cell_length_b [7.1455] _cell_length_c [16.6764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Ac4Sm6Ho] _chemical_formula_sum '[Ac8 Sm12 Ho2]' _cell_volume [851.4544] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.1949 0.1949 0.8203 1 Sm Sm1 8 0.1688 0.1688 0.6014 1 Sm Sm2 4 0.0000 0.5000 0.0000 1 Ho Ho3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001182699
Pm4EuHo
data_[Pm16Eu4Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Eu 1.2000 1.8500 1.1985 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.5800] _cell_length_b [9.5800] _cell_length_c [9.5800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Pm4EuHo] _chemical_formula_sum '[Pm16 Eu4 Ho4]' _cell_volume [879.2315] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 16 0.1228 0.1228 0.1228 1 Eu Eu1 4 0.0000 0.0000 0.5000 1 Ho Ho2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005861276
Y4Tm2Th
data_[Y12Tm6Th3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5953] _cell_length_b [3.5953] _cell_length_c [59.8971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Y4Tm2Th] _chemical_formula_sum '[Y12 Tm6 Th3]' _cell_volume [670.5079] _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 0.4268 1 Y Y1 3 0.0000 0.0000 0.5238 1 Y Y2 3 0.0000 0.0000 0.9053 1 Y Y3 3 0.0000 0.0000 0.9988 1 Tm Tm4 3 0.0000 0.0000 0.6188 1 Tm Tm5 3 0.0000 0.0000 0.7128 1 Th Th6 3 0.0000 0.0000 0.8087 1 ]
ALEX_PBE
agm002042148
SrNbBr
data_[Sr2Nb2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7014] _cell_length_b [3.7014] _cell_length_c [13.0117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SrNbBr] _chemical_formula_sum '[Sr2 Nb2 Br2]' _cell_volume [178.2674] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.2345 1 Nb Nb1 2 0.0000 0.5000 0.9641 1 Br Br2 2 0.0000 0.5000 0.6360 1 ]
ALEX_PBE
agm004651419
Pr6Os2I3N
data_[Pr12Os4I6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Os 2.2000 1.3000 0.6730 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1355] _cell_length_b [12.3194] _cell_length_c [8.4398] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3535] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6Os2I3N] _chemical_formula_sum '[Pr12 Os4 I6 N2]' _cell_volume [711.8849] _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 0.2150 0.1564 0.1776 1 Pr Pr1 4 0.2460 0.5000 0.1793 1 Os Os2 4 0.0000 0.3334 0.0000 1 I I3 4 0.0000 0.1696 0.5000 1 I I4 2 0.0000 0.5000 0.5000 1 N N5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001646142
Ti2HIrW
data_[Ti2H1Ir1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3150] _cell_length_b [4.3150] _cell_length_c [3.4778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2HIrW] _chemical_formula_sum '[Ti2 H1 Ir1 W1]' _cell_volume [64.7528] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.0000 1 H H1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1257937
LaZnInTe3
data_[La4Zn4In4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4587] _cell_length_b [15.3462] _cell_length_c [12.0556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaZnInTe3] _chemical_formula_sum '[La4 Zn4 In4 Te12]' _cell_volume [824.8908] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.4668 0.7500 1 In In2 4 0.0000 0.2430 0.2500 1 Te Te3 8 0.0000 0.3600 0.5734 1 Te Te4 4 0.0000 0.0756 0.7500 1 ]
ALEX_SCAN
agm001489837
BeTePd2Pt
data_[Be1Te1Pd2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9208] _cell_length_b [4.9208] _cell_length_c [4.8441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeTePd2Pt] _chemical_formula_sum '[Be1 Te1 Pd2 Pt1]' _cell_volume [117.2979] _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 [ Be Be0 1 0.0000 0.0000 0.5000 1 Te Te1 1 0.5000 0.5000 0.5000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002391495
Sc3AlV
data_[Sc3Al1V1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8672] _cell_length_b [4.8672] _cell_length_c [4.8672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sc3AlV] _chemical_formula_sum '[Sc3 Al1 V1]' _cell_volume [115.3048] _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 3 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.5000 0.5000 1 V V2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003853626
MnTl2Tc
data_[Mn2Tl4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1284] _cell_length_b [4.7092] _cell_length_c [11.1233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [MnTl2Tc] _chemical_formula_sum '[Mn2 Tl4 Tc2]' _cell_volume [163.8721] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.5546 1 Tl Tl1 2 0.0000 0.0000 0.7475 1 Tl Tl2 2 0.0000 0.5000 0.9670 1 Tc Tc3 2 0.0000 0.0000 0.2309 1 ]
ALEX_PBE
agm004652346
La3Nd2SmP6
data_[La6Nd4Sm2P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2940] _cell_length_b [12.6328] _cell_length_c [7.2981] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3Nd2SmP6] _chemical_formula_sum '[La6 Nd4 Sm2 P12]' _cell_volume [634.1129] _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 0.1670 0.5000 1 La La1 2 0.0000 0.5000 0.5000 1 Nd Nd2 4 0.0000 0.3335 0.0000 1 Sm Sm3 2 0.0000 0.0000 0.0000 1 P P4 8 0.2471 0.1657 0.2444 1 P P5 4 0.2497 0.0000 0.7552 1 ]
ALEX_PBE
agm004511523
Pm2ScGe4Au3
data_[Pm2Sc1Ge4Au3] 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 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3217] _cell_length_b [4.3217] _cell_length_c [11.4574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2ScGe4Au3] _chemical_formula_sum '[Pm2 Sc1 Ge4 Au3]' _cell_volume [213.9902] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.7452 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.5000 0.1438 1 Ge Ge3 1 0.0000 0.0000 0.5000 1 Ge Ge4 1 0.5000 0.5000 0.5000 1 Au Au5 2 0.0000 0.5000 0.3636 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
OQMD
507511
PmEu2Ge
data_[Pm4Eu8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Eu 1.2000 1.8500 1.1985 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7518] _cell_length_b [7.7518] _cell_length_c [7.7518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmEu2Ge] _chemical_formula_sum '[Pm4 Eu8 Ge4]' _cell_volume [465.8041] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Eu Eu1 8 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005969169
PrTm3Mg4
data_[Pr1Tm3Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3441] _cell_length_b [5.3441] _cell_length_c [7.6293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrTm3Mg4] _chemical_formula_sum '[Pr1 Tm3 Mg4]' _cell_volume [217.8894] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.5000 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 Tm Tm2 1 0.0000 0.0000 0.5000 1 Tm Tm3 1 0.5000 0.5000 0.0000 1 Mg Mg4 4 0.0000 0.5000 0.2429 1 ]
ALEX_PBE
agm003960340
Ca2CdAg
data_[Ca4Cd2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5647] _cell_length_b [4.5647] _cell_length_c [10.4631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Ca2CdAg] _chemical_formula_sum '[Ca4 Cd2 Ag2]' _cell_volume [218.0142] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.7500 1 Cd Cd2 2 0.0000 0.5000 0.2500 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001551454
Cs2ZrTaPd
data_[Cs2Zr1Ta1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2745] _cell_length_b [6.2745] _cell_length_c [5.3236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2ZrTaPd] _chemical_formula_sum '[Cs2 Zr1 Ta1 Pd1]' _cell_volume [209.5883] _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 2 0.0000 0.5000 0.0000 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 Ta Ta2 1 0.5000 0.5000 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004308988
Ta2PW
data_[Ta2P1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3745] _cell_length_b [4.2873] _cell_length_c [4.4423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ta2PW] _chemical_formula_sum '[Ta2 P1 W1]' _cell_volume [64.2683] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.5000 1 Ta Ta1 1 0.5000 0.0000 0.0000 1 P P2 1 0.0000 0.5000 0.0000 1 W W3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004679294
La3Zn2HgPd9
data_[La3Zn2Hg1Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7214] _cell_length_b [5.7214] _cell_length_c [12.1486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [La3Zn2HgPd9] _chemical_formula_sum '[La3 Zn2 Hg1 Pd9]' _cell_volume [344.3979] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.7553 1 La La1 1 0.0000 0.0000 0.0000 1 Zn Zn2 2 0.3333 0.6667 0.1592 1 Hg Hg3 1 0.0000 0.0000 0.5000 1 Pd Pd4 6 0.1635 0.3269 0.3119 1 Pd Pd5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004766270
Cs2ReAgS4
data_[Cs4Re2Ag2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [7.6585] _cell_length_b [7.6585] _cell_length_c [8.6698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Cs2ReAgS4] _chemical_formula_sum '[Cs4 Re2 Ag2 S8]' _cell_volume [508.5029] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Cs Cs1 2 0.0000 0.5000 0.2500 1 Re Re2 2 0.0000 0.5000 0.7500 1 Ag Ag3 2 0.0000 0.0000 0.5000 1 S S4 8 0.1232 0.7132 0.6128 1 ]