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ALEX_PBE
agm002981365
La2Y2Ge
data_[La4Y4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8206] _cell_length_b [7.8206] _cell_length_c [5.1890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2Y2Ge] _chemical_formula_sum '[La4 Y4 Ge2]' _cell_volume [317.3679] _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 0.1548 0.6548 0.5000 1 Y Y1 4 0.1551 0.3449 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006070073
NaLi7Zn5
data_[Na2Li14Zn10] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.2410] _cell_length_b [9.2843] _cell_length_c [9.4216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NaLi7Zn5] _chemical_formula_sum '[Na2 Li14 Zn10]' _cell_volume [458.4448] _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 2 0.0000 0.0000 0.0055 1 Li Li1 4 0.0000 0.2924 0.5011 1 Li Li2 4 0.0000 0.3464 0.9964 1 Li Li3 2 0.0000 0.0000 0.3446 1 Li Li4 2 0.0000 0.0000 0.6594 1 Li Li5 2 0.0000 0.5000 0.2698 1 Zn Zn6 8 0.2481 0.2468 0.2480 1 Zn Zn7 2 0.0000 0.5000 0.7337 1 ]
ALEX_PBE
agm006137607
Tb6Al5Cd
data_[Tb12Al10Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1681] _cell_length_b [15.5061] _cell_length_c [7.2405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb6Al5Cd] _chemical_formula_sum '[Tb12 Al10 Cd2]' _cell_volume [580.2355] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0000 0.1687 0.2513 1 Tb Tb1 4 0.0000 0.5000 0.2537 1 Al Al2 4 0.0000 0.3342 0.5000 1 Al Al3 4 0.0000 0.3362 0.0000 1 Al Al4 2 0.0000 0.0000 0.5000 1 Cd Cd5 2 0.0000 0.0000 0.0000 1 ]
OQMD
1124434
AgTeMo2
data_[Ag4Te4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6122] _cell_length_b [6.6122] _cell_length_c [6.6122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AgTeMo2] _chemical_formula_sum '[Ag4 Te4 Mo8]' _cell_volume [289.0916] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.5000 1 Te Te1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 Mo Mo3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004312848
CaCrW2
data_[Ca2Cr2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0665] _cell_length_b [4.6862] _cell_length_c [9.6179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CaCrW2] _chemical_formula_sum '[Ca2 Cr2 W4]' _cell_volume [138.2085] _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 0.5000 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 W W2 4 0.0000 0.0000 0.2724 1 ]
ALEX_PBE
agm002139190
TmBr4
data_[Tm4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [6.9998] _cell_length_b [6.9998] _cell_length_c [12.4025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [TmBr4] _chemical_formula_sum '[Tm4 Br16]' _cell_volume [607.6862] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Br Br1 16 0.1808 0.2194 0.8198 1 ]
ALEX_PBE
agm005456725
HgOs4Rh
data_[Hg4Os16Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3369] _cell_length_b [7.3369] _cell_length_c [7.3369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HgOs4Rh] _chemical_formula_sum '[Hg4 Os16 Rh4]' _cell_volume [394.9446] _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 [ Hg Hg0 4 0.0000 0.0000 0.0000 1 Os Os1 16 0.1241 0.1241 0.6241 1 Rh Rh2 4 0.2500 0.2500 0.2500 1 ]
OQMD
1561594
PrHo(CuSn)2
data_[Pr1Ho1Cu2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.5671] _cell_length_b [4.5671] _cell_length_c [7.3879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PrHo(CuSn)2] _chemical_formula_sum '[Pr1 Ho1 Cu2 Sn2]' _cell_volume [133.4546] _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 0.0000 0.0000 0.2366 1 Ho Ho1 1 0.0000 0.0000 0.7354 1 Cu Cu2 1 0.3333 0.6667 0.0304 1 Cu Cu3 1 0.6667 0.3333 0.5624 1 Sn Sn4 1 0.3333 0.6667 0.4781 1 Sn Sn5 1 0.6667 0.3333 0.9570 1 ]
ALEX_PBE
agm004953854
Tm2AlVO6
data_[Tm6Al3V3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.3514] _cell_length_b [5.3514] _cell_length_c [13.5811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Tm2AlVO6] _chemical_formula_sum '[Tm6 Al3 V3 O18]' _cell_volume [336.8229] _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 [ Tm Tm0 3 0.0000 0.0000 0.0389 1 Tm Tm1 3 0.0000 0.0000 0.5370 1 Al Al2 3 0.0000 0.0000 0.3152 1 V V3 3 0.0000 0.0000 0.8147 1 O O4 9 0.0033 0.4023 0.5783 1 O O5 9 0.0246 0.6130 0.0735 1 ]
ALEX_SCAN
agm002428853
PbC3Se
data_[Pb1C3Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0393] _cell_length_b [4.0393] _cell_length_c [4.0393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PbC3Se] _chemical_formula_sum '[Pb1 C3 Se1]' _cell_volume [65.9049] _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 [ Pb Pb0 1 0.5000 0.5000 0.5000 1 C C1 3 0.0000 0.0000 0.5000 1 Se Se2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003643601
Sr5Tl4Ag
data_[Sr5Tl4Ag1] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0830] _cell_length_b [4.0830] _cell_length_c [20.1466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr5Tl4Ag] _chemical_formula_sum '[Sr5 Tl4 Ag1]' _cell_volume [335.8552] _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 0.5000 0.5000 0.0954 1 Sr Sr1 2 0.5000 0.5000 0.2971 1 Sr Sr2 1 0.5000 0.5000 0.5000 1 Tl Tl3 2 0.0000 0.0000 0.1985 1 Tl Tl4 2 0.0000 0.0000 0.3964 1 Ag Ag5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002321283
SrPt8
data_[Sr2Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.6884] _cell_length_b [8.6884] _cell_length_c [4.0516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SrPt8] _chemical_formula_sum '[Sr2 Pt16]' _cell_volume [305.8481] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Pt Pt1 8 0.0000 0.3379 0.0000 1 Pt Pt2 8 0.1739 0.1739 0.5000 1 ]
OQMD
760696
YZn
data_[Y4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.4980] _cell_length_b [6.4980] _cell_length_c [5.3394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [YZn] _chemical_formula_sum '[Y4 Zn4]' _cell_volume [195.2492] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.3411 0.1706 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Zn Zn2 3 0.5211 0.0421 0.0000 1 Zn Zn3 1 0.3333 0.6667 0.5000 1 ]
OQMD
808063
MnCdGePt
data_[Mn4Cd4Ge4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4591] _cell_length_b [6.4591] _cell_length_c [6.4591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnCdGePt] _chemical_formula_sum '[Mn4 Cd4 Ge4 Pt4]' _cell_volume [269.4720] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005628001
La5Tb3Tm2
data_[La20Tb12Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.8708] _cell_length_b [14.8962] _cell_length_c [10.1685] _cell_angle_alpha [90.0000] _cell_angle_beta [122.2832] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [La5Tb3Tm2] _chemical_formula_sum '[La20 Tb12 Tm8]' _cell_volume [1392.0824] _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 8 0.1548 0.1256 0.5587 1 La La1 8 0.2475 0.1302 0.2419 1 La La2 4 0.0000 0.0259 0.7500 1 Tb Tb3 4 0.0000 0.2313 0.7500 1 La La4 4 0.0000 0.2738 0.2500 1 La La5 4 0.0000 0.4825 0.2500 1 Tm Tm6 8 0.1555 0.3703 0.0615 1 ]
ALEX_PBE
agm001614285
Cs2NaHgSe
data_[Cs2Na1Hg1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 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 [7.1111] _cell_length_b [7.1111] _cell_length_c [5.4687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2NaHgSe] _chemical_formula_sum '[Cs2 Na1 Hg1 Se1]' _cell_volume [276.5396] _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 Na Na1 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 ]
OQMD
513827
PrYHg2
data_[Pr4Y4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4886] _cell_length_b [7.4886] _cell_length_c [7.4886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrYHg2] _chemical_formula_sum '[Pr4 Y4 Hg8]' _cell_volume [419.9515] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.5000 1 Y Y1 4 0.0000 0.0000 0.0000 1 Hg Hg2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005761077
Ce(CdNi3)2
data_[Ce4Cd8Ni24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2156] _cell_length_b [8.2156] _cell_length_c [8.2156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ce(CdNi3)2] _chemical_formula_sum '[Ce4 Cd8 Ni24]' _cell_volume [554.5142] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.2500 0.2500 0.2500 1 Ni Ni2 24 0.0000 0.0000 0.2913 1 ]
QE_TB
JQE-585796
Mg2Br
data_[Mg4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5511] _cell_length_b [4.0520] _cell_length_c [5.4899] _cell_angle_alpha [90.0000] _cell_angle_beta [92.1414] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg2Br] _chemical_formula_sum '[Mg4 Br2]' _cell_volume [145.6265] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.1718 0.0000 0.8134 1 Br Br1 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm006074611
Zn8Cu4Sn
data_[Zn16Cu8Sn2] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.7959] _cell_length_b [8.7959] _cell_length_c [5.0722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zn8Cu4Sn] _chemical_formula_sum '[Zn16 Cu8 Sn2]' _cell_volume [392.4270] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.0000 0.2241 0.5000 1 Zn Zn1 8 0.0000 0.3474 0.0000 1 Cu Cu2 8 0.2500 0.2500 0.2500 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005077603
RbTaSeO6
data_[Rb1Ta1Se1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.1881] _cell_length_b [5.1881] _cell_length_c [6.3815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [RbTaSeO6] _chemical_formula_sum '[Rb1 Ta1 Se1 O6]' _cell_volume [148.7539] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Ta Ta1 1 0.6667 0.3333 0.5000 1 Se Se2 1 0.3333 0.6667 0.5000 1 O O3 6 0.0241 0.4014 0.6670 1 ]
ALEX_SCAN
agm004014505
Co2PSe
data_[Co2P1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7554] _cell_length_b [2.7554] _cell_length_c [6.3526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Co2PSe] _chemical_formula_sum '[Co2 P1 Se1]' _cell_volume [48.2301] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.5000 0.5000 0.1955 1 P P1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003884553
TlFe2P
data_[Tl2Fe4P2] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9511] _cell_length_b [3.0709] _cell_length_c [11.6987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TlFe2P] _chemical_formula_sum '[Tl2 Fe4 P2]' _cell_volume [141.9472] _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 0.5000 0.0000 0.4238 1 Fe Fe1 2 0.0000 0.0000 0.2433 1 Fe Fe2 2 0.5000 0.0000 0.7171 1 P P3 2 0.0000 0.0000 0.6095 1 ]
ALEX_PBE
agm004861152
NaTh(TlTe2)2
data_[Na1Th1Tl2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [8.1530] _cell_length_b [4.5183] _cell_length_c [8.2334] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2229] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaTh(TlTe2)2] _chemical_formula_sum '[Na1 Th1 Tl2 Te4]' _cell_volume [288.0870] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.5000 0.0000 1 Th Th1 1 0.5000 0.0000 0.0000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 Tl Tl3 1 0.5000 0.5000 0.5000 1 Te Te4 2 0.2681 0.5000 0.7756 1 Te Te5 2 0.2681 0.0000 0.2401 1 ]
ALEX_PBE
agm002976407
Nb(FeIr)2
data_[Nb2Fe4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.1973] _cell_length_b [7.1973] _cell_length_c [2.6905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Nb(FeIr)2] _chemical_formula_sum '[Nb2 Fe4 Ir4]' _cell_volume [139.3707] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.1681 0.6681 0.5000 1 Ir Ir2 4 0.1295 0.3705 0.0000 1 ]
OQMD
1277594
CuSb2P
data_[Cu4Sb8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0055] _cell_length_b [6.0055] _cell_length_c [11.4875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CuSb2P] _chemical_formula_sum '[Cu4 Sb8 P4]' _cell_volume [414.3138] _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 [ Cu Cu0 4 0.0000 0.0000 0.5000 1 Sb Sb1 8 0.2371 0.2500 0.6250 1 P P2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003963913
LaAlIr2
data_[La1Al1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.1220] _cell_length_b [4.3166] _cell_length_c [5.6692] _cell_angle_alpha [90.0000] _cell_angle_beta [105.1565] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [LaAlIr2] _chemical_formula_sum '[La1 Al1 Ir2]' _cell_volume [73.7416] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5210 0.0000 0.4430 1 Al Al1 1 0.2501 0.5000 0.8657 1 Ir Ir2 1 0.7949 0.0000 0.9373 1 Ir Ir3 1 0.9341 0.5000 0.2539 1 ]
ALEX_SCAN
agm002229082
NdCu2As2(SeO2)2
data_[Nd2Cu4As4Se4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.6406] _cell_length_b [5.5907] _cell_length_c [11.7594] _cell_angle_alpha [90.0000] _cell_angle_beta [98.3080] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdCu2As2(SeO2)2] _chemical_formula_sum '[Nd2 Cu4 As4 Se4 O8]' _cell_volume [366.9399] _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 2 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.2652 0.0000 1 As As2 4 0.0238 0.5000 0.2969 1 Se Se3 4 0.2038 0.0000 0.8797 1 O O4 8 0.1791 0.2707 0.3800 1 ]
ALEX_PBE
agm005624454
CeTlHg
data_[Ce4Tl4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2260] _cell_length_b [4.8769] _cell_length_c [6.6615] _cell_angle_alpha [90.0000] _cell_angle_beta [122.3717] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeTlHg] _chemical_formula_sum '[Ce4 Tl4 Hg4]' _cell_volume [335.4622] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1779 0.0000 0.2298 1 Tl Tl1 4 0.0015 0.5000 0.7540 1 Hg Hg2 4 0.1442 0.0000 0.7077 1 ]
ALEX_PBE
agm004171696
PtRh2Cl
data_[Pt3Rh6Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8562] _cell_length_b [2.8562] _cell_length_c [26.7127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PtRh2Cl] _chemical_formula_sum '[Pt3 Rh6 Cl3]' _cell_volume [188.7204] _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 [ Rh Rh0 3 0.0000 0.0000 0.2504 1 Pt Pt1 3 0.0000 0.0000 0.7441 1 Rh Rh2 3 0.0000 0.0000 0.9937 1 Cl Cl3 3 0.0000 0.0000 0.5117 1 ]
ALEX_PBE
agm004402844
KMgPt
data_[K2Mg2Pt2] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0854] _cell_length_b [4.1271] _cell_length_c [12.0712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KMgPt] _chemical_formula_sum '[K2 Mg2 Pt2]' _cell_volume [153.7125] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.9936 1 Mg Mg1 2 0.0000 0.5000 0.7270 1 Pt Pt2 2 0.0000 0.5000 0.2793 1 ]
ALEX_PBE
agm003997202
InOs2W
data_[In2Os4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1654] _cell_length_b [4.4353] _cell_length_c [9.2157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [InOs2W] _chemical_formula_sum '[In2 Os4 W2]' _cell_volume [129.3842] _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 2 0.0000 0.5000 0.2495 1 Os Os1 2 0.0000 0.0000 0.9967 1 Os Os2 2 0.0000 0.5000 0.7600 1 W W3 2 0.0000 0.0000 0.4938 1 ]
ALEX_PBE
agm003469048
Nd5Tl2Pt
data_[Nd10Tl4Pt2] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [7.2412] _cell_length_b [7.2412] _cell_length_c [9.0337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Nd5Tl2Pt] _chemical_formula_sum '[Nd10 Tl4 Pt2]' _cell_volume [473.6826] _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 8 0.2497 0.2497 0.5181 1 Nd Nd1 2 0.0000 0.0000 0.2586 1 Tl Tl2 4 0.0000 0.5000 0.2675 1 Pt Pt3 2 0.0000 0.0000 0.8572 1 ]
ALEX_PBE
agm002500763
K3ZrSc
data_[K3Zr1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.5733] _cell_length_b [6.5733] _cell_length_c [6.5733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [K3ZrSc] _chemical_formula_sum '[K3 Zr1 Sc1]' _cell_volume [284.0154] _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 3 0.0000 0.0000 0.5000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1027621
TbAsAuO
data_[Tb2As2Au2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0354] _cell_length_b [4.0354] _cell_length_c [8.9663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TbAsAuO] _chemical_formula_sum '[Tb2 As2 Au2 O2]' _cell_volume [146.0084] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.8807 1 As As1 2 0.0000 0.5000 0.3035 1 Au Au2 2 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002787744
Al2CrCd
data_[Al8Cr4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.4316] _cell_length_b [7.4316] _cell_length_c [5.5466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Al2CrCd] _chemical_formula_sum '[Al8 Cr4 Cd4]' _cell_volume [306.3327] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.2354 0.2500 0.6250 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-581527
Bi14Rh3
data_[Bi112Rh24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.9319] _cell_length_b [17.7496] _cell_length_c [32.1373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Bi14Rh3] _chemical_formula_sum '[Bi112 Rh24]' _cell_volume [3954.1097] _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 [ Bi Bi0 32 0.0338 0.2195 0.8917 1 Bi Bi1 32 0.0550 0.1896 0.3025 1 Bi Bi2 32 0.1149 0.1323 0.8031 1 Bi Bi3 16 0.0000 0.2232 0.0000 1 Rh Rh4 16 0.1250 0.1250 0.6250 1 Rh Rh5 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005211845
AcCdPtAu
data_[Ac3Cd3Pt3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.7865] _cell_length_b [4.7865] _cell_length_c [14.9380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AcCdPtAu] _chemical_formula_sum '[Ac3 Cd3 Pt3 Au3]' _cell_volume [296.3828] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.2611 1 Cd Cd1 3 0.0000 0.0000 0.7503 1 Pt Pt2 3 0.0000 0.0000 0.0452 1 Au Au3 3 0.0000 0.0000 0.4776 1 ]
MP
mp-18673
CsZnPO4
data_[Cs4Zn4P4O16] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.1953] _cell_length_b [5.5865] _cell_length_c [9.7702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsZnPO4] _chemical_formula_sum '[Cs4 Zn4 P4 O16]' _cell_volume [501.8913] _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 4 0.0122 0.7500 0.8094 1 Zn Zn1 4 0.1624 0.2500 0.5957 1 P P2 4 0.2125 0.7500 0.4274 1 O O3 8 0.2423 0.0255 0.0125 1 O O4 4 0.0490 0.7500 0.3947 1 O O5 4 0.1958 0.2500 0.7949 1 ]
MP
mp-861888
CeBiAu2
data_[Ce4Bi4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2977] _cell_length_b [7.2977] _cell_length_c [7.2977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeBiAu2] _chemical_formula_sum '[Ce4 Bi4 Au8]' _cell_volume [388.6462] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]
OQMD
387390
YScCr2
data_[Y4Sc4Cr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7188] _cell_length_b [6.7188] _cell_length_c [6.7188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YScCr2] _chemical_formula_sum '[Y4 Sc4 Cr8]' _cell_volume [303.3022] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Cr Cr2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005159506
Sr2HfBeS5
data_[Sr8Hf4Be4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.8225] _cell_length_b [17.0770] _cell_length_c [12.3099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sr2HfBeS5] _chemical_formula_sum '[Sr8 Hf4 Be4 S20]' _cell_volume [803.5455] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.3807 0.8287 1 Sr Sr1 4 0.0000 0.3870 0.1848 1 Hf Hf2 4 0.0000 0.3005 0.5245 1 Be Be3 4 0.0000 0.0651 0.9279 1 S S4 4 0.0000 0.0050 0.7839 1 S S5 4 0.0000 0.1545 0.5090 1 S S6 4 0.0000 0.1900 0.8811 1 S S7 4 0.0000 0.2039 0.1644 1 S S8 4 0.0000 0.4492 0.5196 1 ]
ALEX_PBE
agm005077946
CePaCuO6
data_[Ce2Pa2Cu2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [5.2203] _cell_length_b [5.2203] _cell_length_c [9.6999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [CePaCuO6] _chemical_formula_sum '[Ce2 Pa2 Cu2 O12]' _cell_volume [264.3338] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.8413 1 Pa Pa1 2 0.0000 0.0000 0.4950 1 Cu Cu2 2 0.0000 0.0000 0.1670 1 O O3 4 0.1748 0.1748 0.3159 1 O O4 4 0.1766 0.1766 0.6609 1 O O5 4 0.1819 0.1819 0.0216 1 ]
MP
mp-37233
Nd2CdS4
data_[Nd8Cd4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4740] _cell_length_b [8.4740] _cell_length_c [8.8680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Nd2CdS4] _chemical_formula_sum '[Nd8 Cd4 S16]' _cell_volume [636.7996] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.1385 0.7500 0.6250 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 S S2 16 0.0698 0.6945 0.9374 1 ]
ALEX_PBE
agm004204401
BaMo2Ru
data_[Ba2Mo4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1182] _cell_length_b [5.5115] _cell_length_c [9.6749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BaMo2Ru] _chemical_formula_sum '[Ba2 Mo4 Ru2]' _cell_volume [166.2744] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.2498 1 Mo Mo1 2 0.0000 0.0000 0.7451 1 Mo Mo2 2 0.0000 0.5000 0.0414 1 Ru Ru3 2 0.0000 0.5000 0.4636 1 ]
ALEX_PBE
agm004657013
Pm3Nd6SmHo2
data_[Pm6Nd12Sm2Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3194] _cell_length_b [10.9467] _cell_length_c [12.0389] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0844] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3Nd6SmHo2] _chemical_formula_sum '[Pm6 Nd12 Sm2 Ho4]' _cell_volume [819.9483] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.1668 0.5000 1 Pm Pm1 2 0.0000 0.5000 0.5000 1 Nd Nd2 8 0.2499 0.3330 0.7525 1 Nd Nd3 4 0.2491 0.5000 0.2474 1 Sm Sm4 2 0.0000 0.0000 0.0000 1 Ho Ho5 4 0.0000 0.3334 0.0000 1 ]
ALEX_PBE
agm002012230
PmNpCl2
data_[Pm3Np3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Np 1.3600 1.7500 1.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4668] _cell_length_b [3.4668] _cell_length_c [29.4817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmNpCl2] _chemical_formula_sum '[Pm3 Np3 Cl6]' _cell_volume [306.8542] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 -0.0000 -0.0000 0.5000 1 Np Np1 3 0.0000 0.0000 0.0000 1 Cl Cl2 6 0.0000 0.0000 0.0965 1 ]
ALEX_PBE
agm003676970
Sr5InTe6
data_[Sr10In2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1830] _cell_length_b [14.1746] _cell_length_c [8.1782] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5050] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr5InTe6] _chemical_formula_sum '[Sr10 In2 Te12]' _cell_volume [894.1490] _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 0.1667 0.5000 1 Sr Sr1 4 0.0000 0.3333 0.0000 1 Sr Sr2 2 0.0000 0.5000 0.5000 1 In In3 2 0.0000 0.0000 0.0000 1 Te Te4 8 0.2456 0.1630 0.2462 1 Te Te5 4 0.2446 0.0000 0.7548 1 ]
ALEX_PBE
agm005124853
AcEr2Mg
data_[Ac3Er6Mg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6587] _cell_length_b [3.6587] _cell_length_c [33.9724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AcEr2Mg] _chemical_formula_sum '[Ac3 Er6 Mg3]' _cell_volume [393.8372] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.4997 1 Er Er1 3 0.0000 0.0000 0.7418 1 Er Er2 3 0.0000 0.0000 0.9249 1 Mg Mg3 3 0.0000 0.0000 0.3336 1 ]
OQMD
460817
KNdPu2
data_[K4Nd4Pu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3700] _cell_length_b [8.3700] _cell_length_c [8.3700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KNdPu2] _chemical_formula_sum '[K4 Nd4 Pu8]' _cell_volume [586.3712] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Pu Pu2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005004778
CsKTl2Hg
data_[Cs2K2Tl4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.0512] _cell_length_b [5.9658] _cell_length_c [14.3728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CsKTl2Hg] _chemical_formula_sum '[Cs2 K2 Tl4 Hg2]' _cell_volume [433.1148] _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 0.4282 1 K K1 2 0.0000 0.5000 0.1888 1 Tl Tl2 2 0.0000 0.0000 0.0597 1 Tl Tl3 2 0.0000 0.5000 0.6893 1 Hg Hg4 2 0.0000 0.0000 0.8461 1 ]
ALEX_PBE
agm003347670
Y3(HoTm3)2
data_[Y6Ho4Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6856] _cell_length_b [4.6856] _cell_length_c [32.8014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y3(HoTm3)2] _chemical_formula_sum '[Y6 Ho4 Tm12]' _cell_volume [720.1555] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.2027 1 Y Y1 2 0.0000 0.0000 0.0000 1 Ho Ho2 4 0.0000 0.0000 0.4537 1 Tm Tm3 8 0.0000 0.5000 0.1209 1 Tm Tm4 4 0.0000 0.0000 0.3072 1 ]
OQMD
990249
RbBaAu
data_[Rb4Ba4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8651] _cell_length_b [7.8651] _cell_length_c [7.8651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbBaAu] _chemical_formula_sum '[Rb4 Ba4 Au4]' _cell_volume [486.5320] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.2500 1 Ba Ba1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004168115
YMnIr2
data_[Y3Mn3Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9029] _cell_length_b [2.9029] _cell_length_c [27.9538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [YMnIr2] _chemical_formula_sum '[Y3 Mn3 Ir6]' _cell_volume [204.0083] _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 0.7487 1 Mn Mn1 3 0.0000 0.0000 0.5104 1 Ir Ir2 3 0.0000 0.0000 0.2474 1 Ir Ir3 3 0.0000 0.0000 0.9935 1 ]
ALEX_PBE
agm004509753
Sr2Zn3AgGe4
data_[Sr2Zn3Ag1Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4327] _cell_length_b [4.4327] _cell_length_c [10.8029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2Zn3AgGe4] _chemical_formula_sum '[Sr2 Zn3 Ag1 Ge4]' _cell_volume [212.2626] _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 0.0000 0.5000 0.2513 1 Zn Zn1 2 0.0000 0.5000 0.8670 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Ag Ag3 1 0.0000 0.0000 0.5000 1 Ge Ge4 2 0.0000 0.5000 0.6359 1 Ge Ge5 1 0.0000 0.0000 0.0000 1 Ge Ge6 1 0.5000 0.5000 0.0000 1 ]
QE_TB
JQE-401207
Cs2O2
data_[Cs8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.6924] _cell_length_b [6.6924] _cell_length_c [6.6924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Cs2O2] _chemical_formula_sum '[Cs8 O8]' _cell_volume [299.7469] _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 0.0000 0.0000 0.0000 1 O O1 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005520839
TcW3
data_[Tc4W12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.5727] _cell_length_b [5.5727] _cell_length_c [9.5155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TcW3] _chemical_formula_sum '[Tc4 W12]' _cell_volume [255.9163] _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 [ Tc Tc0 2 0.0000 0.0000 0.0000 1 Tc Tc1 2 0.3333 0.6667 0.2500 1 W W2 6 0.0000 0.5000 0.0000 1 W W3 6 0.1664 0.3328 0.7500 1 ]
ALEX_PBE
agm005876783
Tb8DyMg2
data_[Tb16Dy2Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.6223] _cell_length_b [5.3215] _cell_length_c [8.3860] _cell_angle_alpha [90.0000] _cell_angle_beta [115.1199] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb8DyMg2] _chemical_formula_sum '[Tb16 Dy2 Mg4]' _cell_volume [671.6350] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0556 0.0000 0.7353 1 Tb Tb1 4 0.0996 0.5000 0.4694 1 Tb Tb2 4 0.1473 0.0000 0.2025 1 Tb Tb3 4 0.1873 0.5000 0.9511 1 Dy Dy4 2 0.0000 0.5000 0.0000 1 Mg Mg5 4 0.2263 0.0000 0.6285 1 ]
ALEX_PBE
agm002923548
In2GeW2
data_[In4Ge2W4] 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 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7413] _cell_length_b [3.7413] _cell_length_c [14.2367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [In2GeW2] _chemical_formula_sum '[In4 Ge2 W4]' _cell_volume [199.2793] _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 0.5000 0.2500 1 Ge Ge1 2 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.0000 0.4128 1 ]
ALEX_PBE
agm005429997
CoIrAu4
data_[Co4Ir4Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5797] _cell_length_b [7.5797] _cell_length_c [7.5797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoIrAu4] _chemical_formula_sum '[Co4 Ir4 Au16]' _cell_volume [435.4609] _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 [ Co Co0 4 0.0000 0.0000 0.5000 1 Ir Ir1 4 0.2500 0.2500 0.2500 1 Au Au2 16 0.1250 0.3750 0.6250 1 ]
ALEX_PBE
agm003318298
Tb2Pm7Y2
data_[Tb4Pm14Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5937] _cell_length_b [11.4529] _cell_length_c [6.1017] _cell_angle_alpha [90.0000] _cell_angle_beta [112.3987] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Pm7Y2] _chemical_formula_sum '[Tb4 Pm14 Y4]' _cell_volume [749.0648] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0797 0.5000 0.3002 1 Pm Pm1 8 0.1804 0.2299 0.6749 1 Pm Pm2 4 0.2330 0.0000 0.0964 1 Pm Pm3 2 0.0000 0.0000 0.5000 1 Y Y4 4 0.0000 0.2175 0.0000 1 ]
ALEX_PBE
agm001371425
PmHfZnTc
data_[Pm4Hf4Zn4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8594] _cell_length_b [6.8594] _cell_length_c [6.8594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmHfZnTc] _chemical_formula_sum '[Pm4 Hf4 Zn4 Tc4]' _cell_volume [322.7503] _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 0.2500 0.2500 0.7500 1 Hf Hf1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Tc Tc3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004309379
SrPbBr
data_[Sr2Pb2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7508] _cell_length_b [3.7508] _cell_length_c [16.5184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrPbBr] _chemical_formula_sum '[Sr2 Pb2 Br2]' _cell_volume [232.3844] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.3553 1 Pb Pb1 2 0.0000 0.0000 0.6905 1 Br Br2 2 0.0000 0.0000 0.9542 1 ]
ALEX_PBE
agm003087527
KTiIn
data_[K2Ti2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4279] _cell_length_b [5.4279] _cell_length_c [6.0564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [KTiIn] _chemical_formula_sum '[K2 Ti2 In2]' _cell_volume [154.5285] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Ti Ti1 2 0.3333 0.6667 0.2500 1 In In2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm002309028
NdSn3Rh
data_[Nd2Sn6Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.5884] _cell_length_b [4.4785] _cell_length_c [12.5902] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4561] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NdSn3Rh] _chemical_formula_sum '[Nd2 Sn6 Rh2]' _cell_volume [254.4218] _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 2 0.1659 0.5000 0.3350 1 Sn Sn1 2 0.0609 0.0000 0.1174 1 Sn Sn2 2 0.2841 0.0000 0.5682 1 Sn Sn3 2 0.4444 0.5000 0.8845 1 Rh Rh4 2 0.3842 0.0000 0.7744 1 ]
ALEX_PBE
agm003370324
Zn2Ga12Ag5
data_[Zn4Ga24Ag10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5894] _cell_length_b [5.4907] _cell_length_c [8.8045] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9171] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn2Ga12Ag5] _chemical_formula_sum '[Zn4 Ga24 Ag10]' _cell_volume [737.3953] _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 0.0000 0.2522 0.0000 1 Ga Ga1 8 0.1439 0.2495 0.6233 1 Ga Ga2 8 0.2080 0.2435 0.1312 1 Ga Ga3 4 0.0256 0.5000 0.3322 1 Ga Ga4 4 0.0795 0.0000 0.2523 1 Ag Ag5 4 0.1264 0.5000 0.8840 1 Ag Ag6 4 0.2059 0.5000 0.4028 1 Ag Ag7 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004532970
Pm2Ga3Pd4Au
data_[Pm2Ga3Pd4Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0742] _cell_length_b [4.0742] _cell_length_c [11.7599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2Ga3Pd4Au] _chemical_formula_sum '[Pm2 Ga3 Pd4 Au1]' _cell_volume [195.2026] _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 0.2592 1 Ga Ga1 2 0.0000 0.5000 0.8716 1 Ga Ga2 1 0.5000 0.5000 0.5000 1 Pd Pd3 2 0.0000 0.5000 0.6601 1 Pd Pd4 1 0.0000 0.0000 0.0000 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 Au Au6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003702193
Sm12DyY7
data_[Sm36Dy3Y21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.0923] _cell_length_b [12.0923] _cell_length_c [16.2300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sm12DyY7] _chemical_formula_sum '[Sm36 Dy3 Y21]' _cell_volume [2055.2526] _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 18 0.0239 0.5736 0.2229 1 Sm Sm1 18 0.0579 0.8688 0.2899 1 Y Y2 18 0.0562 0.4685 0.5831 1 Y Y3 3 -0.0000 0.0000 0.5000 1 Dy Dy4 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006112757
Er5Ga4Ru
data_[Er5Ga4Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4923] _cell_length_b [3.4923] _cell_length_c [17.7350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er5Ga4Ru] _chemical_formula_sum '[Er5 Ga4 Ru1]' _cell_volume [216.2996] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.5000 0.5000 0.0908 1 Er Er1 2 0.5000 0.5000 0.2959 1 Er Er2 1 0.5000 0.5000 0.5000 1 Ga Ga3 2 0.0000 0.0000 0.1949 1 Ga Ga4 2 0.0000 0.0000 0.3981 1 Ru Ru5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005132545
Mg2Si2SnRu5
data_[Mg4Si4Sn2Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.9008] _cell_length_b [9.9008] _cell_length_c [3.1895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg2Si2SnRu5] _chemical_formula_sum '[Mg4 Si4 Sn2 Ru10]' _cell_volume [312.6604] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.1721 0.3279 0.0000 1 Si Si1 4 0.1275 0.6275 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Ru Ru3 8 0.0713 0.7920 0.5000 1 Ru Ru4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003418774
Zr3Ga2N
data_[Zr12Ga8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.1361] _cell_length_b [5.3505] _cell_length_c [6.3042] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0774] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Zr3Ga2N] _chemical_formula_sum '[Zr12 Ga8 N4]' _cell_volume [429.7761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.1196 0.0510 0.5699 1 Zr Zr1 4 0.0000 0.4771 0.2500 1 Ga Ga2 8 0.1895 0.4401 0.0633 1 N N3 4 0.0000 0.0337 0.2500 1 ]
OQMD
1267690
NiHgGeTe3
data_[Ni4Hg4Ge4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9026] _cell_length_b [13.9903] _cell_length_c [11.4325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NiHgGeTe3] _chemical_formula_sum '[Ni4 Hg4 Ge4 Te12]' _cell_volume [624.2011] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.2961 0.7500 1 Ge Ge2 4 0.0000 0.3567 0.2500 1 Te Te3 8 0.0000 0.3817 0.5021 1 Te Te4 4 0.0000 0.0019 0.7500 1 ]
ALEX_PBE
agm004867440
AcTb4Pr2Er
data_[Ac1Tb4Pr2Er1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9939] _cell_length_b [5.9939] _cell_length_c [7.6474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcTb4Pr2Er] _chemical_formula_sum '[Ac1 Tb4 Pr2 Er1]' _cell_volume [274.7502] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.2623 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 Pr Pr2 1 0.0000 0.0000 0.5000 1 Pr Pr3 1 0.5000 0.5000 0.0000 1 Er Er4 1 0.5000 0.5000 0.5000 1 ]
OQMD
1218872
PBr
data_[P4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3434] _cell_length_b [6.3434] _cell_length_c [6.3434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PBr] _chemical_formula_sum '[P4 Br4]' _cell_volume [255.2489] _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 [ P P0 4 0.2500 0.2500 0.7500 1 Br Br1 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004322062
MnCoPt2
data_[Mn2Co2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4753] _cell_length_b [7.4919] _cell_length_c [2.7538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [MnCoPt2] _chemical_formula_sum '[Mn2 Co2 Pt4]' _cell_volume [112.9621] _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 0.0000 0.0000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Pt Pt2 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE
agm004018123
ZnRu2Cl
data_[Zn2Ru4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0027] _cell_length_b [4.0027] _cell_length_c [7.5151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ZnRu2Cl] _chemical_formula_sum '[Zn2 Ru4 Cl2]' _cell_volume [120.4062] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.7500 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.0000 0.5000 0.2500 1 Cl Cl3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005043912
TbSi3TcRh
data_[Tb4Si12Tc4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.5935] _cell_length_b [11.1662] _cell_length_c [5.4886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbSi3TcRh] _chemical_formula_sum '[Tb4 Si12 Tc4 Rh4]' _cell_volume [465.3865] _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 0.2544 0.7500 1 Si Si1 8 0.2493 0.0000 0.0000 1 Tc Tc2 4 0.0000 0.0539 0.2500 1 Si Si3 4 0.0000 0.2530 0.2500 1 Rh Rh4 4 0.0000 0.4499 0.2500 1 ]
OQMD
1744254
Ba2Zn2Hg(AsO)2
data_[Ba4Zn4Hg2As4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4429] _cell_length_b [4.4429] _cell_length_c [19.2883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2Zn2Hg(AsO)2] _chemical_formula_sum '[Ba4 Zn4 Hg2 As4 O4]' _cell_volume [380.7441] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.4074 1 Zn Zn1 4 0.0000 0.5000 0.2500 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 As As3 4 0.0000 0.0000 0.1766 1 O O4 4 0.0000 0.5000 0.0000 1 ]
MP
mp-1103729
Na(GeAs)6
data_[Na2Ge12As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [22.6046] _cell_length_b [3.8885] _cell_length_c [7.3427] _cell_angle_alpha [90.0000] _cell_angle_beta [92.8407] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na(GeAs)6] _chemical_formula_sum '[Na2 Ge12 As12]' _cell_volume [644.6164] _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 2 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0537 0.0000 0.4684 1 Ge Ge2 4 0.1799 0.5000 0.3242 1 Ge Ge3 4 0.1807 0.5000 0.6702 1 As As4 4 0.0713 0.5000 0.2584 1 As As5 4 0.1178 0.0000 0.7624 1 As As6 4 0.2207 0.0000 0.1541 1 ]
ALEX_PBE
agm002543517
NaMnAu3
data_[Na1Mn1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8748] _cell_length_b [4.8748] _cell_length_c [4.8748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaMnAu3] _chemical_formula_sum '[Na1 Mn1 Au3]' _cell_volume [115.8411] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Au Au2 3 0.0000 0.5000 0.5000 1 ]
OQMD
1539449
Mn2Si2C
data_[Mn16Si16C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [9.2923] _cell_length_b [9.9229] _cell_length_c [4.5355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Mn2Si2C] _chemical_formula_sum '[Mn16 Si16 C8]' _cell_volume [418.2062] _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 [ Mn Mn0 16 0.0580 0.3238 0.1507 1 Si Si1 16 0.0820 0.3813 0.6532 1 C C2 8 0.0000 0.0000 0.8115 1 ]
ALEX_PBE
agm002755731
BAuN2
data_[B3Au3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7066] _cell_length_b [2.7066] _cell_length_c [17.6907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BAuN2] _chemical_formula_sum '[B3 Au3 N6]' _cell_volume [112.2324] _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 [ B B0 3 -0.0000 -0.0000 0.5000 1 Au Au1 3 0.0000 0.0000 0.0000 1 N N2 6 0.0000 0.0000 0.1174 1 ]
ALEX_PBE
agm001721210
SrAlIN2
data_[Sr1Al1I1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1404] _cell_length_b [4.1404] _cell_length_c [5.5955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrAlIN2] _chemical_formula_sum '[Sr1 Al1 I1 N2]' _cell_volume [95.9247] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002307601
Gd(SnPd)2
data_[Gd2Sn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1465] _cell_length_b [6.9209] _cell_length_c [5.7250] _cell_angle_alpha [90.0000] _cell_angle_beta [117.5723] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Gd(SnPd)2] _chemical_formula_sum '[Gd2 Sn4 Pd4]' _cell_volume [215.8757] _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 [ Gd Gd0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0967 0.5000 0.2734 1 Pd Pd2 4 0.0000 0.2045 0.5000 1 ]
ALEX_PBE
agm004125318
Mn2FeBr
data_[Mn6Fe3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1338] _cell_length_b [3.1338] _cell_length_c [22.6923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mn2FeBr] _chemical_formula_sum '[Mn6 Fe3 Br3]' _cell_volume [192.9959] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 6 0.0000 0.0000 0.2426 1 Fe Fe1 3 0.0000 0.0000 0.5000 1 Br Br2 3 -0.0000 -0.0000 0.0000 1 ]
OQMD
525689
LuTlFe2
data_[Lu4Tl4Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4901] _cell_length_b [6.4901] _cell_length_c [6.4901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LuTlFe2] _chemical_formula_sum '[Lu4 Tl4 Fe8]' _cell_volume [273.3779] _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 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Fe Fe2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004889752
SmCr2InO8
data_[Sm2Cr4In2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [7.2099] _cell_length_b [7.2099] _cell_length_c [6.3116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SmCr2InO8] _chemical_formula_sum '[Sm2 Cr4 In2 O16]' _cell_volume [328.0959] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.0000 0.0000 0.5000 1 Cr Cr2 2 0.0000 0.5000 0.7500 1 In In3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.1869 0.3273 1 O O5 8 0.0000 0.3187 0.9259 1 ]
ALEX_PBE
agm005602843
ErGe2Pd3
data_[Er6Ge12Pd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.8031] _cell_length_b [4.0149] _cell_length_c [9.9703] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3657] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ErGe2Pd3] _chemical_formula_sum '[Er6 Ge12 Pd18]' _cell_volume [638.3628] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.1534 0.0000 0.1947 1 Er Er1 2 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0417 0.5000 0.2847 1 Ge Ge3 4 0.1371 0.5000 0.9550 1 Ge Ge4 4 0.1975 0.0000 0.6317 1 Pd Pd5 4 0.0396 0.0000 0.8296 1 Pd Pd6 4 0.1159 0.5000 0.6919 1 Pd Pd7 4 0.1817 0.5000 0.4634 1 Pd Pd8 4 0.2185 0.0000 0.8907 1 Pd Pd9 2 0.0000 0.5000 0.0000 1 ]
MP
mp-532676
LiMgAl3(SeO4)6
data_[Li2Mg2Al6Se12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.5304] _cell_length_b [9.0912] _cell_length_c [12.4660] _cell_angle_alpha [84.9550] _cell_angle_beta [89.9320] _cell_angle_gamma [89.7430] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiMgAl3(SeO4)6] _chemical_formula_sum '[Li2 Mg2 Al6 Se12 O48]' _cell_volume [963.0050] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.3315 0.7263 0.9072 1 Li Li1 1 0.7756 0.5985 0.0301 1 Mg Mg2 1 0.4973 0.7890 0.1459 1 Mg Mg3 1 0.9986 0.7074 0.8457 1 Al Al4 1 0.0017 0.7137 0.3603 1 Al Al5 1 0.0020 0.2967 0.1521 1 Al Al6 1 0.4984 0.1948 0.3513 1 Al Al7 1 0.4992 0.2174 0.8556 1 Al Al8 1 0.5015 0.7993 0.6462 1 Al Al9 1 0.9976 0.2882 0.6413 1 Se Se10 1 0.1340 0.6389 0.1113 1 Se Se11 1 0.1430 0.3561 0.3948 1 Se Se12 1 0.2222 0.0098 0.7460 1 Se Se13 1 0.2928 0.5009 0.7479 1 Se Se14 1 0.3519 0.8566 0.3978 1 Se Se15 1 0.3565 0.1521 0.1054 1 Se Se16 1 0.6412 0.8629 0.8853 1 Se Se17 1 0.6483 0.1368 0.6067 1 Se Se18 1 0.7139 0.4914 0.2511 1 Se Se19 1 0.7905 0.0002 0.2519 1 Se Se20 1 0.8547 0.3518 0.8951 1 Se Se21 1 0.8569 0.6410 0.6034 1 O O22 1 0.0188 0.2899 0.3068 1 O O23 1 0.0667 0.0881 0.6853 1 O O24 1 0.0909 0.7242 0.2201 1 O O25 1 0.1096 0.2603 0.5121 1 O O26 1 0.1136 0.5355 0.4057 1 O O27 1 0.1497 0.4556 0.1378 1 O O28 1 0.1692 0.8730 0.8368 1 O O29 1 0.1692 0.1656 0.1429 1 O O30 1 0.1693 0.8078 0.4320 1 O O31 1 0.1865 0.3912 0.6781 1 O O32 1 0.1951 0.5700 0.8493 1 O O33 1 0.3077 0.6952 0.0640 1 O O34 1 0.3100 0.1346 0.8153 1 O O35 1 0.3317 0.3391 0.3614 1 O O36 1 0.3359 0.9466 0.6503 1 O O37 1 0.3471 0.0414 0.3695 1 O O38 1 0.3568 0.6363 0.6600 1 O O39 1 0.3816 0.9753 0.0933 1 O O40 1 0.3908 0.2528 0.9895 1 O O41 1 0.4161 0.7687 0.2971 1 O O42 1 0.4465 0.4155 0.8082 1 O O43 1 0.4770 0.8080 0.4977 1 O O44 1 0.4783 0.2153 0.1972 1 O O45 1 0.5094 0.7895 0.8019 1 O O46 1 0.5262 0.1919 0.5062 1 O O47 1 0.5736 0.5733 0.1770 1 O O48 1 0.5862 0.0315 0.9078 1 O O49 1 0.5889 0.2184 0.7138 1 O O50 1 0.6130 0.7519 0.9975 1 O O51 1 0.6513 0.3555 0.3384 1 O O52 1 0.6548 0.9527 0.6338 1 O O53 1 0.6679 0.0574 0.3459 1 O O54 1 0.6712 0.6589 0.6438 1 O O55 1 0.6750 0.2926 0.9268 1 O O56 1 0.7044 0.8889 0.1734 1 O O57 1 0.8132 0.6078 0.3201 1 O O58 1 0.8237 0.8623 0.8447 1 O O59 1 0.8305 0.1871 0.5758 1 O O60 1 0.8330 0.4368 0.1508 1 O O61 1 0.8377 0.5360 0.8802 1 O O62 1 0.8562 0.1415 0.1697 1 O O63 1 0.8796 0.7353 0.4839 1 O O64 1 0.8820 0.4601 0.5929 1 O O65 1 0.9215 0.2796 0.7864 1 O O66 1 0.9386 0.9151 0.3188 1 O O67 1 0.9782 0.2991 0.9950 1 O O68 1 0.9874 0.7034 0.6856 1 O O69 1 0.9984 0.6880 0.0183 1 ]
ALEX_PBE
agm004977227
NaTlZn2F6
data_[Na4Tl4Zn8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.9454] _cell_length_b [9.6572] _cell_length_c [5.4674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaTlZn2F6] _chemical_formula_sum '[Na4 Tl4 Zn8 F24]' _cell_volume [577.9119] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1389 0.7500 1 Tl Tl1 4 0.0000 0.4318 0.2500 1 Zn Zn2 8 0.2241 0.1505 0.2500 1 F F3 16 0.1373 0.2825 0.5125 1 F F4 8 0.1648 0.0000 0.0000 1 ]
ALEX_PBE
agm006190571
Zr8H
data_[Zr8H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.4611] _cell_length_b [6.4611] _cell_length_c [5.2128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Zr8H] _chemical_formula_sum '[Zr8 H1]' _cell_volume [188.4562] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 6 0.1693 0.3385 0.7465 1 Zr Zr1 2 0.3333 0.6667 0.2452 1 H H2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002002901
CaHo2Te
data_[Ca3Ho6Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8724] _cell_length_b [3.8724] _cell_length_c [32.8156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaHo2Te] _chemical_formula_sum '[Ca3 Ho6 Te3]' _cell_volume [426.1608] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Ho Ho1 6 0.0000 0.0000 0.1052 1 Te Te2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004422454
ZrPb3
data_[Zr2Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.0409] _cell_length_b [9.0909] _cell_length_c [3.4020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ZrPb3] _chemical_formula_sum '[Zr2 Pb6]' _cell_volume [217.7533] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.0000 1 Pb Pb1 4 0.2500 0.2500 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001734174
PHSeN2
data_[P1H1Se1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9665] _cell_length_b [3.9665] _cell_length_c [3.2217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PHSeN2] _chemical_formula_sum '[P1 H1 Se1 N2]' _cell_volume [50.6879] _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 [ P P0 1 0.5000 0.5000 0.5000 1 H H1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
OQMD
322361
HfO3
data_[Hf2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.4704] _cell_length_b [4.4704] _cell_length_c [4.0914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HfO3] _chemical_formula_sum '[Hf2 O6]' _cell_volume [70.8111] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.3333 0.6667 0.7500 1 O O1 6 0.1760 0.3521 0.2500 1 ]
ALEX_PBE
agm005667019
Fe3(CoPt2)2
data_[Fe6Co4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.4550] _cell_length_b [3.8297] _cell_length_c [7.9798] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2248] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Fe3(CoPt2)2] _chemical_formula_sum '[Fe6 Co4 Pt8]' _cell_volume [245.4259] _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 [ Fe Fe0 4 0.1659 0.5000 0.0575 1 Fe Fe1 2 0.0000 0.0000 0.5000 1 Co Co2 4 0.1766 0.5000 0.7354 1 Pt Pt3 4 0.0085 0.0000 0.8337 1 Pt Pt4 4 0.1647 0.5000 0.3897 1 ]
QE_TB
JQE-450316
LiFeSi
data_[Li1Fe1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.3501] _cell_length_b [4.7626] _cell_length_c [6.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [LiFeSi] _chemical_formula_sum '[Li1 Fe1 Si1]' _cell_volume [166.3180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.2200 1 Fe Fe1 1 0.2200 0.0000 0.0000 1 Si Si2 1 0.7800 0.0000 0.7800 1 ]
ALEX_PBE
agm001686255
BaSnSeBr2
data_[Ba1Sn1Se1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6474] _cell_length_b [5.6474] _cell_length_c [5.7597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaSnSeBr2] _chemical_formula_sum '[Ba1 Sn1 Se1 Br2]' _cell_volume [183.6933] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001360365
GdPuZnGa
data_[Gd4Pu4Zn4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1894] _cell_length_b [7.1894] _cell_length_c [7.1894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdPuZnGa] _chemical_formula_sum '[Gd4 Pu4 Zn4 Ga4]' _cell_volume [371.6027] _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 0.7500 1 Pu Pu1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002935972
Na2Sc2Tl
data_[Na4Sc4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0849] _cell_length_b [4.0849] _cell_length_c [18.3967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2Sc2Tl] _chemical_formula_sum '[Na4 Sc4 Tl2]' _cell_volume [306.9814] _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 0.0000 0.4054 1 Sc Sc1 4 0.0000 0.5000 0.2500 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 ]