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8.78k
ALEX_PBE
agm002198004
U3(AlNi2)2
data_[U3Al2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4363] _cell_length_b [4.4363] _cell_length_c [8.3982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [U3(AlNi2)2] _chemical_formula_sum '[U3 Al2 Ni4]' _cell_volume [143.1389] _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 [ U U0 2 0.3333 0.6667 0.5668 1 U U1 1 0.0000 0.0000 0.0000 1 Al Al2 2 0.3333 0.6667 0.2124 1 Ni Ni3 2 0.0000 0.0000 0.3435 1 Ni Ni4 2 0.3333 0.6667 0.9132 1 ]
ALEX_PBE
agm003425208
TbZn3Si2
data_[Tb4Zn12Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8160] _cell_length_b [4.2226] _cell_length_c [8.2615] _cell_angle_alpha [90.0000] _cell_angle_beta [121.4909] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbZn3Si2] _chemical_formula_sum '[Tb4 Zn12 Si8]' _cell_volume [440.7392] _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 0.1497 0.0000 0.2132 1 Zn Zn1 4 0.0570 0.0000 0.7427 1 Zn Zn2 4 0.1116 0.5000 0.4512 1 Zn Zn3 4 0.2216 0.5000 0.0319 1 Si Si4 4 0.0270 0.5000 0.8893 1 Si Si5 4 0.1741 0.0000 0.6143 1 ]
ALEX_PBE
agm004951325
LiTb2UO6
data_[Li3Tb6U3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.7881] _cell_length_b [5.7881] _cell_length_c [15.0828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [LiTb2UO6] _chemical_formula_sum '[Li3 Tb6 U3 O18]' _cell_volume [437.6076] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.2003 1 Tb Tb1 3 0.0000 0.0000 0.4711 1 Tb Tb2 3 0.0000 0.0000 0.9773 1 U U3 3 0.0000 0.0000 0.6831 1 O O4 9 0.0349 0.3494 0.7469 1 O O5 9 0.0526 0.6696 0.2552 1 ]
OQMD
1235308
Ta(AsPd)2
data_[Ta2As4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7583] _cell_length_b [3.7583] _cell_length_c [11.8476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta(AsPd)2] _chemical_formula_sum '[Ta2 As4 Pd4]' _cell_volume [167.3440] _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 [ Ta Ta0 2 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.0000 0.3935 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm004323417
TaCo2Pt
data_[Ta2Co4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2632] _cell_length_b [8.5700] _cell_length_c [2.6666] _cell_angle_alpha [90.0000] _cell_angle_beta [115.9096] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TaCo2Pt] _chemical_formula_sum '[Ta2 Co4 Pt2]' _cell_volume [108.1914] _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 [ Ta Ta0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.2500 0.2500 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 ]
OQMD
1615369
Li4Ca2SiGe
data_[Li4Ca2Si1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.5711] _cell_length_b [5.7753] _cell_length_c [6.2598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Li4Ca2SiGe] _chemical_formula_sum '[Li4 Ca2 Si1 Ge1]' _cell_volume [165.2552] _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 2 0.0000 0.2747 0.1024 1 Li Li1 2 0.5000 0.2258 0.8980 1 Ca Ca2 1 0.0000 0.5000 0.5731 1 Ca Ca3 1 0.5000 0.0000 0.4262 1 Si Si4 1 0.5000 0.5000 0.2409 1 Ge Ge5 1 0.0000 0.0000 0.7589 1 ]
ALEX_PBE
agm005687854
Sm3Ga8Co3
data_[Sm6Ga16Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1928] _cell_length_b [9.7256] _cell_length_c [12.2246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm3Ga8Co3] _chemical_formula_sum '[Sm6 Ga16 Co6]' _cell_volume [498.4894] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.1736 1 Sm Sm1 2 0.0000 0.0000 0.5000 1 Ga Ga2 8 0.0000 0.2889 0.3850 1 Ga Ga3 8 0.0000 0.3630 0.1641 1 Co Co4 4 0.0000 0.2159 0.0000 1 Co Co5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002683625
Ti2VH
data_[Ti8V4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9465] _cell_length_b [5.9465] _cell_length_c [5.9465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ti2VH] _chemical_formula_sum '[Ti8 V4 H4]' _cell_volume [210.2746] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.5000 1 H H2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003741535
V4IrPt
data_[V8Ir2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0697] _cell_length_b [4.4611] _cell_length_c [7.0610] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5743] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V4IrPt] _chemical_formula_sum '[V8 Ir2 Pt2]' _cell_volume [199.1662] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.1051 0.0000 0.3858 1 V V1 4 0.1133 0.5000 0.8967 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004379435
KZrP2
data_[K1Zr1P2] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2505] _cell_length_b [5.2505] _cell_length_c [2.8803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KZrP2] _chemical_formula_sum '[K1 Zr1 P2]' _cell_volume [79.4026] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 P P2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002397900
AlW3Br
data_[Al1W3Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5890] _cell_length_b [4.5890] _cell_length_c [4.5890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlW3Br] _chemical_formula_sum '[Al1 W3 Br1]' _cell_volume [96.6423] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1 W W1 3 0.0000 0.0000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003670673
Cs(CuBr2)4
data_[Cs3Cu12Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5604] _cell_length_b [7.5604] _cell_length_c [26.4322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs(CuBr2)4] _chemical_formula_sum '[Cs3 Cu12 Br24]' _cell_volume [1308.4230] _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 [ Cs Cs0 3 -0.0000 -0.0000 0.5000 1 Cu Cu1 9 0.0000 0.5000 0.0000 1 Cu Cu2 3 0.0000 0.0000 0.0000 1 Br Br3 18 0.0024 0.5012 0.7218 1 Br Br4 6 0.0000 0.0000 0.2802 1 ]
OQMD
431754
U2AsO4
data_[U16As8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.3292] _cell_length_b [10.3292] _cell_length_c [10.3292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [U2AsO4] _chemical_formula_sum '[U16 As8 O32]' _cell_volume [1102.0586] _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 [ U U0 16 0.1250 0.1250 0.1250 1 As As1 8 0.0000 0.0000 0.5000 1 O O2 32 0.0950 0.0950 0.9050 1 ]
OQMD
764600
ZrTlCoNi
data_[Zr4Tl4Co4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3354] _cell_length_b [6.3354] _cell_length_c [6.3354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrTlCoNi] _chemical_formula_sum '[Zr4 Tl4 Co4 Ni4]' _cell_volume [254.2882] _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 4 0.2500 0.2500 0.7500 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.5000 1 Ni Ni3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002627827
ZnOsPb3
data_[Zn1Os1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2239] _cell_length_b [5.2239] _cell_length_c [5.2239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnOsPb3] _chemical_formula_sum '[Zn1 Os1 Pb3]' _cell_volume [142.5563] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Os Os1 1 0.0000 0.0000 0.0000 1 Pb Pb2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004110470
YTaNi
data_[Y1Ta1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2442] _cell_length_b [3.2442] _cell_length_c [6.5295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [YTaNi] _chemical_formula_sum '[Y1 Ta1 Ni1]' _cell_volume [59.5161] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.3333 0.6667 0.6825 1 Ta Ta1 1 0.6667 0.3333 0.2868 1 Ni Ni2 1 0.0000 0.0000 0.0306 1 ]
ALEX_PBE
agm004549354
AcMg2(AgSn)2
data_[Ac3Mg6Ag6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7300] _cell_length_b [4.7300] _cell_length_c [26.5507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcMg2(AgSn)2] _chemical_formula_sum '[Ac3 Mg6 Ag6 Sn6]' _cell_volume [514.4399] _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 0.0000 1 Mg Mg1 6 0.0000 0.0000 0.1393 1 Ag Ag2 6 0.0000 0.0000 0.4428 1 Sn Sn3 6 0.0000 0.0000 0.2566 1 ]
OQMD
545902
ErFeBi2
data_[Er4Fe4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1867] _cell_length_b [7.1867] _cell_length_c [7.1867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErFeBi2] _chemical_formula_sum '[Er4 Fe4 Bi8]' _cell_volume [371.1896] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Bi Bi2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002252476
YbAlIn
data_[Yb4Al4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4814] _cell_length_b [4.7943] _cell_length_c [8.2081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YbAlIn] _chemical_formula_sum '[Yb4 Al4 In4]' _cell_volume [294.4099] _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 [ Yb Yb0 4 0.0002 0.2500 0.2147 1 Al Al1 4 0.1953 0.7500 0.4137 1 In In2 4 0.2039 0.2500 0.5880 1 ]
OQMD
1586930
TaVReOs
data_[Ta4V4Re4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.8212] _cell_length_b [4.3920] _cell_length_c [6.2251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TaVReOs] _chemical_formula_sum '[Ta4 V4 Re4 Os4]' _cell_volume [241.1767] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1272 0.2500 0.0005 1 V V1 4 0.1222 0.2500 0.5014 1 Re Re2 4 0.1237 0.7500 0.7436 1 Os Os3 4 0.1238 0.7500 0.2542 1 ]
OQMD
363849
YPt2Pb
data_[Y4Pt8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8972] _cell_length_b [6.8972] _cell_length_c [6.8972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YPt2Pb] _chemical_formula_sum '[Y4 Pt8 Pb4]' _cell_volume [328.1038] _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 Pt Pt1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001254441
Dy3Ag5H12
data_[Dy24Ag40H96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.2046] _cell_length_b [12.2046] _cell_length_c [12.2046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Dy3Ag5H12] _chemical_formula_sum '[Dy24 Ag40 H96]' _cell_volume [1817.9153] _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 [ Dy Dy0 24 0.0000 0.2500 0.1250 1 Ag Ag1 24 0.0000 0.2500 0.3750 1 Ag Ag2 16 0.0000 0.0000 0.0000 1 H H3 96 0.0203 0.0650 0.6566 1 ]
ALEX_PBE
agm004321729
Mn2CoMo
data_[Mn4Co2Mo2] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0563] _cell_length_b [4.0087] _cell_length_c [8.3872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Mn2CoMo] _chemical_formula_sum '[Mn4 Co2 Mo2]' _cell_volume [102.7597] _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 0.0054 1 Mn Mn1 2 0.0000 0.5000 0.2490 1 Co Co2 2 0.0000 0.5000 0.7479 1 Mo Mo3 2 0.0000 0.0000 0.4977 1 ]
ALEX_PBE
agm003547876
Ho3AsO3
data_[Ho18As6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.5926] _cell_length_b [6.5926] _cell_length_c [20.6084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ho3AsO3] _chemical_formula_sum '[Ho18 As6 O18]' _cell_volume [775.6821] _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 [ Ho Ho0 18 0.0047 0.3602 0.9021 1 As As1 6 0.0000 0.0000 0.3331 1 O O2 18 0.0100 0.3143 0.1242 1 ]
ALEX_PBE
agm006120703
La(Ho2Sc)6
data_[La3Ho36Sc18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [14.4592] _cell_length_b [14.4592] _cell_length_c [9.9896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La(Ho2Sc)6] _chemical_formula_sum '[La3 Ho36 Sc18]' _cell_volume [1808.6968] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Ho Ho1 18 0.0000 0.3871 0.5000 1 Ho Ho2 18 0.0757 0.1515 0.3060 1 Sc Sc3 18 0.0543 0.5272 0.2223 1 ]
ALEX_PBE
agm004687185
Tl3AgSn3Se8
data_[Tl9Ag3Sn9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9958] _cell_length_b [7.9958] _cell_length_c [23.2307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tl3AgSn3Se8] _chemical_formula_sum '[Tl9 Ag3 Sn9 Se24]' _cell_volume [1286.2148] _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 [ Tl Tl0 9 0.0000 0.5000 0.5000 1 Ag Ag1 3 -0.0000 -0.0000 0.0000 1 Sn Sn2 9 0.0000 0.5000 0.0000 1 Se Se3 18 0.0045 0.5023 0.2664 1 Se Se4 6 0.0000 0.0000 0.2640 1 ]
ALEX_PBE
agm006018579
Pm3PrZn8
data_[Pm3Pr1Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.6874] _cell_length_b [5.6874] _cell_length_c [8.7357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Pm3PrZn8] _chemical_formula_sum '[Pm3 Pr1 Zn8]' _cell_volume [244.7114] _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 0.5519 1 Pm Pm1 1 0.0000 0.0000 0.9481 1 Pm Pm2 1 0.6667 0.3333 0.0537 1 Pm Pm3 1 0.6667 0.3333 0.4472 1 Zn Zn4 3 0.0033 0.5016 0.7512 1 Zn Zn5 3 0.1696 0.3392 0.2485 1 Zn Zn6 1 0.3333 0.6667 0.5007 1 Zn Zn7 1 0.3333 0.6667 0.9991 1 ]
ALEX_PBE
agm005938637
Sm3Ga3Ag
data_[Sm12Ga12Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [10.9791] _cell_length_b [4.4991] _cell_length_c [14.6401] _cell_angle_alpha [90.0000] _cell_angle_beta [110.5562] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm3Ga3Ag] _chemical_formula_sum '[Sm12 Ga12 Ag4]' _cell_volume [677.1197] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0358 0.5000 0.3795 1 Sm Sm1 4 0.1055 0.5000 0.9251 1 Sm Sm2 4 0.2393 0.5000 0.2251 1 Ga Ga3 4 0.0281 0.0000 0.2274 1 Ga Ga4 4 0.1081 0.0000 0.0757 1 Ga Ga5 4 0.1239 0.0000 0.5449 1 Ag Ag6 4 0.2460 0.0000 0.3959 1 ]
ALEX_SCAN
agm002636497
TcAs2Pb
data_[Tc4As8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6353] _cell_length_b [6.6353] _cell_length_c [6.6353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TcAs2Pb] _chemical_formula_sum '[Tc4 As8 Pb4]' _cell_volume [292.1343] _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 4 0.0000 0.0000 0.5000 1 As As1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005196347
PrNdTlH
data_[Pr2Nd2Tl2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.9470] _cell_length_b [4.0664] _cell_length_c [12.3685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [PrNdTlH] _chemical_formula_sum '[Pr2 Nd2 Tl2 H2]' _cell_volume [198.5158] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.6694 1 Nd Nd1 2 0.0000 0.5000 0.9707 1 Tl Tl2 2 0.0000 0.5000 0.3233 1 H H3 2 0.0000 0.0000 0.5714 1 ]
ALEX_PBE
agm001355695
PuGaTcNi
data_[Pu4Ga4Tc4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3698] _cell_length_b [6.3698] _cell_length_c [6.3698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuGaTcNi] _chemical_formula_sum '[Pu4 Ga4 Tc4 Ni4]' _cell_volume [258.4510] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.2500 0.2500 0.7500 1 Ga Ga1 4 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 Ni Ni3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002640335
CaTlB2
data_[Ca4Tl4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3424] _cell_length_b [6.3424] _cell_length_c [6.3424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaTlB2] _chemical_formula_sum '[Ca4 Tl4 B8]' _cell_volume [255.1240] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 B B2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004782378
PuTa2FeN4
data_[Pu4Ta8Fe4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1439] _cell_length_b [10.6858] _cell_length_c [10.7948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PuTa2FeN4] _chemical_formula_sum '[Pu4 Ta8 Fe4 N16]' _cell_volume [362.6579] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.1086 0.7500 1 Ta Ta1 8 0.0000 0.3690 0.5567 1 Fe Fe2 4 0.0000 0.1590 0.2500 1 N N3 8 0.0000 0.2719 0.1117 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4483 0.7500 1 ]
ALEX_PBE
agm001533146
Ga2CoNiHg
data_[Ga2Co1Ni1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4326] _cell_length_b [4.4326] _cell_length_c [4.9608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ga2CoNiHg] _chemical_formula_sum '[Ga2 Co1 Ni1 Hg1]' _cell_volume [97.4679] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.0000 0.5000 0.0000 1 Co Co1 1 0.0000 0.0000 0.0000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 Hg Hg3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003757715
Dy5YSc
data_[Dy10Y2Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.6938] _cell_length_b [8.4534] _cell_length_c [11.7770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Dy5YSc] _chemical_formula_sum '[Dy10 Y2 Sc2]' _cell_volume [566.8533] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.2583 1 Dy Dy1 4 0.0000 0.3172 0.5000 1 Y Y2 2 0.0000 0.0000 0.0000 1 Dy Dy3 2 0.0000 0.5000 0.0000 1 Sc Sc4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001980554
LiErCu2
data_[Li3Er3Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2672] _cell_length_b [4.2672] _cell_length_c [13.2833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiErCu2] _chemical_formula_sum '[Li3 Er3 Cu6]' _cell_volume [209.4746] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Er Er1 3 0.0000 0.0000 0.0000 1 Cu Cu2 6 0.0000 0.0000 0.2104 1 ]
ALEX_PBE
agm003543648
Dy(MgCd)3
data_[Dy2Mg6Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [8.6051] _cell_length_b [8.6051] _cell_length_c [5.0690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Dy(MgCd)3] _chemical_formula_sum '[Dy2 Mg6 Cd6]' _cell_volume [325.0588] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.3333 0.6667 0.7500 1 Mg Mg1 6 0.0086 0.7797 0.7500 1 Cd Cd2 6 0.0871 0.6143 0.2500 1 ]
ALEX_PBE
agm004438156
ZrSi2Hg
data_[Zr1Si2Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9215] _cell_length_b [4.9215] _cell_length_c [3.0826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrSi2Hg] _chemical_formula_sum '[Zr1 Si2 Hg1]' _cell_volume [74.6644] _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 1 0.5000 0.5000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002654443
Os2RhC
data_[Os8Rh4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8862] _cell_length_b [5.8862] _cell_length_c [5.8862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Os2RhC] _chemical_formula_sum '[Os8 Rh4 C4]' _cell_volume [203.9414] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 8 0.2500 0.2500 0.2500 1 Rh Rh1 4 0.0000 0.0000 0.5000 1 C C2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005204540
SrLiPdPb
data_[Sr3Li3Pd3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.7800] _cell_length_b [4.7800] _cell_length_c [15.6271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SrLiPdPb] _chemical_formula_sum '[Sr3 Li3 Pd3 Pb3]' _cell_volume [309.2247] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.6202 1 Li Li1 3 0.0000 0.0000 0.8182 1 Pd Pd2 3 0.0000 0.0000 0.4206 1 Pb Pb3 3 0.0000 0.0000 0.1072 1 ]
ALEX_PBE
agm001447730
LiCdHg2W
data_[Li1Cd1Hg2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4483] _cell_length_b [5.4483] _cell_length_c [5.4378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiCdHg2W] _chemical_formula_sum '[Li1 Cd1 Hg2 W1]' _cell_volume [161.4150] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.0000 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 W W3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005693159
Pm3Sm3Er8
data_[Pm6Sm6Er16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.6447] _cell_length_b [10.7333] _cell_length_c [15.0998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pm3Sm3Er8] _chemical_formula_sum '[Pm6 Sm6 Er16]' _cell_volume [914.8413] _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 0.5000 0.3139 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Sm Sm2 4 0.0000 0.3002 0.5000 1 Sm Sm3 2 0.0000 0.0000 0.5000 1 Er Er4 8 0.0000 0.1611 0.2795 1 Er Er5 8 0.0000 0.3410 0.1028 1 ]
ALEX_PBE
agm003952486
LaCrTc2
data_[La2Cr2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8110] _cell_length_b [8.9408] _cell_length_c [2.9320] _cell_angle_alpha [90.0000] _cell_angle_beta [113.8509] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaCrTc2] _chemical_formula_sum '[La2 Cr2 Tc4]' _cell_volume [139.3227] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.5000 1 Cr Cr1 2 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm001957184
ErTlAu2
data_[Er3Tl3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0289] _cell_length_b [4.0289] _cell_length_c [21.8037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErTlAu2] _chemical_formula_sum '[Er3 Tl3 Au6]' _cell_volume [306.5021] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 0.0000 0.0000 0.0000 1 Tl Tl1 3 -0.0000 -0.0000 0.5000 1 Au Au2 6 0.0000 0.0000 0.2524 1 ]
ALEX_PBE
agm004546569
Li2La2NdGe2
data_[Li6La6Nd3Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5705] _cell_length_b [4.5705] _cell_length_c [27.6756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2La2NdGe2] _chemical_formula_sum '[Li6 La6 Nd3 Ge6]' _cell_volume [500.6753] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.4011 1 La La1 6 0.0000 0.0000 0.1325 1 Nd Nd2 3 0.0000 0.0000 0.0000 1 Ge Ge3 6 0.0000 0.0000 0.2652 1 ]
ALEX_PBE
agm003561815
LiPu3Pt4
data_[Li2Pu6Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8718] _cell_length_b [7.6501] _cell_length_c [14.8719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LiPu3Pt4] _chemical_formula_sum '[Li2 Pu6 Pt8]' _cell_volume [326.7303] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.0000 0.5000 0.2580 1 Pu Pu2 2 0.0000 0.0000 0.5000 1 Pt Pt3 8 0.0000 0.2452 0.1191 1 ]
ALEX_PBE
agm004256209
Sr2FeRe
data_[Sr2Fe1Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3792] _cell_length_b [3.3792] _cell_length_c [9.2122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sr2FeRe] _chemical_formula_sum '[Sr2 Fe1 Re1]' _cell_volume [105.1958] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.9231 1 Sr Sr1 1 0.5000 0.5000 0.3284 1 Fe Fe2 1 0.0000 0.0000 0.5880 1 Re Re3 1 0.5000 0.5000 0.6605 1 ]
ALEX_SCAN
agm003178884
ZnInHg2
data_[Zn2In2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7169] _cell_length_b [5.3784] _cell_length_c [8.7781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ZnInHg2] _chemical_formula_sum '[Zn2 In2 Hg4]' _cell_volume [175.4833] _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 0.0000 0.0000 1 In In1 2 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.5000 0.2701 1 ]
ALEX_PBE
agm003533284
Dy8MgIn2
data_[Dy16Mg2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.2544] _cell_length_b [5.3573] _cell_length_c [8.5447] _cell_angle_alpha [90.0000] _cell_angle_beta [120.7683] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy8MgIn2] _chemical_formula_sum '[Dy16 Mg2 In4]' _cell_volume [639.3371] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0640 0.0000 0.7208 1 Dy Dy1 4 0.0923 0.5000 0.4511 1 Dy Dy2 4 0.1363 0.0000 0.1827 1 Dy Dy3 4 0.1811 0.5000 0.9425 1 Mg Mg4 2 0.0000 0.5000 0.0000 1 In In5 4 0.2283 0.0000 0.6267 1 ]
ALEX_PBE
agm004039305
Ag2RuRh
data_[Ag4Ru2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8559] _cell_length_b [3.8559] _cell_length_c [8.6862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ag2RuRh] _chemical_formula_sum '[Ag4 Ru2 Rh2]' _cell_volume [129.1459] _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 [ Ag Ag0 4 0.0000 0.5000 0.2500 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004608407
Sm2Ho3PuSe6
data_[Sm4Ho6Pu2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9500] _cell_length_b [4.0794] _cell_length_c [8.2742] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8486] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm2Ho3PuSe6] _chemical_formula_sum '[Sm4 Ho6 Pu2 Se12]' _cell_volume [588.2669] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1652 0.0000 0.3310 1 Ho Ho1 4 0.1668 0.0000 0.8356 1 Ho Ho2 2 0.0000 0.5000 0.5000 1 Pu Pu3 2 0.0000 0.5000 0.0000 1 Se Se4 4 0.0028 0.0000 0.7463 1 Se Se5 4 0.1648 0.5000 0.5898 1 Se Se6 4 0.1685 0.5000 0.0777 1 ]
ALEX_PBE
agm002395959
AlCrAg3
data_[Al1Cr1Ag3] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8076] _cell_length_b [4.8076] _cell_length_c [4.8076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlCrAg3] _chemical_formula_sum '[Al1 Cr1 Ag3]' _cell_volume [111.1172] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Cr Cr1 1 0.5000 0.5000 0.5000 1 Ag Ag2 3 0.0000 0.0000 0.5000 1 ]
JARVIS-DFT
JVASP-124640
CaSb5
data_[Ca1Sb5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3382] _cell_length_b [4.3382] _cell_length_c [11.4233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CaSb5] _chemical_formula_sum '[Ca1 Sb5]' _cell_volume [186.1807] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.3333 0.6667 0.1789 1 Sb Sb2 2 0.3333 0.6667 0.6650 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003350579
Sm3Sn2Pd7
data_[Sm6Sn4Pd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1307] _cell_length_b [4.1307] _cell_length_c [29.4023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm3Sn2Pd7] _chemical_formula_sum '[Sm6 Sn4 Pd14]' _cell_volume [501.6850] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.3198 1 Sm Sm1 2 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.0000 0.1286 1 Pd Pd3 8 0.0000 0.5000 0.0725 1 Pd Pd4 4 0.0000 0.0000 0.2217 1 Pd Pd5 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001719543
NbPdN2F
data_[Nb1Pd1N2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0565] _cell_length_b [4.0565] _cell_length_c [3.9682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbPdN2F] _chemical_formula_sum '[Nb1 Pd1 N2 F1]' _cell_volume [65.2969] _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 [ Nb Nb0 1 0.0000 0.0000 0.0000 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 N N2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003257713
Li3Al4
data_[Li6Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3451] _cell_length_b [3.3451] _cell_length_c [20.2165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li3Al4] _chemical_formula_sum '[Li6 Al8]' _cell_volume [226.2134] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.2868 1 Li Li1 2 0.0000 0.0000 0.0000 1 Al Al2 4 0.0000 0.0000 0.1398 1 Al Al3 4 0.0000 0.0000 0.4314 1 ]
OQMD
462962
EuAlPd2
data_[Eu4Al4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6376] _cell_length_b [6.6376] _cell_length_c [6.6376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuAlPd2] _chemical_formula_sum '[Eu4 Al4 Pd8]' _cell_volume [292.4437] _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 [ Eu Eu0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003011168
La2Hg2Ru
data_[La4Hg4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4777] _cell_length_b [7.4777] _cell_length_c [4.7149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2Hg2Ru] _chemical_formula_sum '[La4 Hg4 Ru2]' _cell_volume [263.6362] _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 0.1747 0.6747 0.5000 1 Hg Hg1 4 0.1379 0.3621 0.0000 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
MP
mp-1094329
MgTi2
data_[Mg6Ti12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [5.1295] _cell_length_b [5.1295] _cell_length_c [14.6803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [MgTi2] _chemical_formula_sum '[Mg6 Ti12]' _cell_volume [334.5080] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 6 0.0000 0.0000 0.1665 1 Ti Ti1 9 0.0000 0.6653 0.0000 1 Ti Ti2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001841203
AcHgI
data_[Ac2Hg2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.1594] _cell_length_b [4.1594] _cell_length_c [12.7106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AcHgI] _chemical_formula_sum '[Ac2 Hg2 I2]' _cell_volume [219.8997] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.6099 1 Hg Hg1 2 0.0000 0.0000 0.9735 1 I I2 2 0.0000 0.0000 0.2666 1 ]
ALEX_PBE
agm004259855
Cd2SbBr
data_[Cd6Sb3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3382] _cell_length_b [4.3382] _cell_length_c [21.2502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cd2SbBr] _chemical_formula_sum '[Cd6 Sb3 Br3]' _cell_volume [346.3504] _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 [ Cd Cd0 6 0.0000 0.0000 0.2600 1 Sb Sb1 3 -0.0000 -0.0000 0.0000 1 Br Br2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005154403
Tb2YHo5Tm
data_[Tb8Y4Ho20Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.7567] _cell_length_b [8.7567] _cell_length_c [14.9378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Tb2YHo5Tm] _chemical_formula_sum '[Tb8 Y4 Ho20 Tm4]' _cell_volume [1145.4356] _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 0.1147 0.3853 0.0000 1 Y Y1 4 0.0000 0.0000 0.2500 1 Ho Ho2 16 0.2069 0.2931 0.3646 1 Ho Ho3 4 0.0000 0.0000 0.0000 1 Tm Tm4 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005453084
La4AsBr
data_[La16As4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0689] _cell_length_b [9.0689] _cell_length_c [9.0689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [La4AsBr] _chemical_formula_sum '[La16 As4 Br4]' _cell_volume [745.8645] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 16 0.1233 0.1233 0.6233 1 As As1 4 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005126276
TbTcN2
data_[Tb3Tc3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2047] _cell_length_b [3.2047] _cell_length_c [16.6100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbTcN2] _chemical_formula_sum '[Tb3 Tc3 N6]' _cell_volume [147.7353] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.3313 1 Tc Tc1 3 0.0000 0.0000 0.5080 1 N N2 3 0.0000 0.0000 0.7550 1 N N3 3 0.0000 0.0000 0.9058 1 ]
ALEX_PBE
agm001663249
BaNa2PbCl
data_[Ba1Na2Pb1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3224] _cell_length_b [5.3224] _cell_length_c [6.2129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaNa2PbCl] _chemical_formula_sum '[Ba1 Na2 Pb1 Cl1]' _cell_volume [176.0011] _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 0.0000 0.0000 0.5000 1 Na Na1 2 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002150415
Nb2FeOs
data_[Nb8Fe4Os4] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2401] _cell_length_b [6.2401] _cell_length_c [6.2401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nb2FeOs] _chemical_formula_sum '[Nb8 Fe4 Os4]' _cell_volume [242.9847] _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 [ Nb Nb0 8 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1103171
CsPrSO
data_[Cs4Pr4S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [9.7728] _cell_length_b [8.8943] _cell_length_c [5.8320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [CsPrSO] _chemical_formula_sum '[Cs4 Pr4 S4 O4]' _cell_volume [506.9301] _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 0.0999 0.1163 0.2500 1 Pr Pr1 4 0.3626 0.5699 0.2500 1 S S2 4 0.3911 0.6061 0.7500 1 O O3 4 0.1734 0.0374 0.7500 1 ]
ALEX_PBE
agm004294532
TaTlPb
data_[Ta2Tl2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0998] _cell_length_b [3.0998] _cell_length_c [15.6559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TaTlPb] _chemical_formula_sum '[Ta2 Tl2 Pb2]' _cell_volume [150.4356] _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 [ Ta Ta0 2 0.0000 0.0000 0.6688 1 Tl Tl1 2 0.0000 0.0000 0.3133 1 Pb Pb2 2 0.0000 0.0000 0.0179 1 ]
ALEX_PBE
agm004898017
RbDy(CuCl4)2
data_[Rb2Dy2Cu4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.4823] _cell_length_b [6.4823] _cell_length_c [14.8495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [RbDy(CuCl4)2] _chemical_formula_sum '[Rb2 Dy2 Cu4 Cl16]' _cell_volume [623.9818] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.0000 0.5000 0.2500 1 Cu Cu2 2 0.0000 0.0000 0.5000 1 Cu Cu3 2 0.0000 0.5000 0.7500 1 Cl Cl4 8 0.1146 0.2668 0.4121 1 Cl Cl5 8 0.1674 0.7805 0.8067 1 ]
ALEX_PBE
agm004087614
Ag2AsCl
data_[Ag4As2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3149] _cell_length_b [4.3149] _cell_length_c [8.4926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ag2AsCl] _chemical_formula_sum '[Ag4 As2 Cl2]' _cell_volume [158.1184] _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 [ Ag Ag0 4 0.0000 0.5000 0.2500 1 As As1 2 0.0000 0.0000 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004744749
BaPr(NiSb)2
data_[Ba1Pr1Ni2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4139] _cell_length_b [4.4139] _cell_length_c [9.2112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaPr(NiSb)2] _chemical_formula_sum '[Ba1 Pr1 Ni2 Sb2]' _cell_volume [155.4168] _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 0.0000 0.0000 0.0000 1 Pr Pr1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.3333 0.6667 0.7136 1 Sb Sb3 2 0.3333 0.6667 0.2698 1 ]
OQMD
1717906
Eu2DyReO6
data_[Eu8Dy4Re4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Dy 1.2200 1.7500 1.1310 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1957] _cell_length_b [8.1957] _cell_length_c [8.1957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Eu2DyReO6] _chemical_formula_sum '[Eu8 Dy4 Re4 O24]' _cell_volume [550.4939] _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 [ Eu Eu0 8 0.2500 0.2500 0.2500 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2369 1 ]
ALEX_PBE
agm002834959
Hg2HPd
data_[Hg8H4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.6097] _cell_length_b [6.6097] _cell_length_c [6.0154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hg2HPd] _chemical_formula_sum '[Hg8 H4 Pd4]' _cell_volume [262.7998] _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 8 0.1783 0.7500 0.6250 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004572556
Ba2La(FeO3)2
data_[Ba6La3Fe6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.2237] _cell_length_b [6.2237] _cell_length_c [18.3396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2La(FeO3)2] _chemical_formula_sum '[Ba6 La3 Fe6 O18]' _cell_volume [615.1989] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.2056 1 La La1 3 0.0000 0.0000 0.0000 1 Fe Fe2 6 0.0000 0.0000 0.4300 1 O O3 18 0.0098 0.5049 0.7570 1 ]
ALEX_PBE
agm001943737
Pr2HoSe
data_[Pr6Ho3Se3] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9288] _cell_length_b [3.9288] _cell_length_c [29.2500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2HoSe] _chemical_formula_sum '[Pr6 Ho3 Se3]' _cell_volume [390.9994] _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 [ Pr Pr0 6 0.0000 0.0000 0.2664 1 Ho Ho1 3 -0.0000 -0.0000 0.5000 1 Se Se2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001986443
PmZnSe2
data_[Pm3Zn3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8528] _cell_length_b [3.8528] _cell_length_c [25.5527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmZnSe2] _chemical_formula_sum '[Pm3 Zn3 Se6]' _cell_volume [328.4818] _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 0.0000 1 Zn Zn1 3 -0.0000 -0.0000 0.5000 1 Se Se2 6 0.0000 0.0000 0.1101 1 ]
ALEX_SCAN
agm004158964
FeAs2Pb
data_[Fe2As4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0134] _cell_length_b [3.0583] _cell_length_c [16.6550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [FeAs2Pb] _chemical_formula_sum '[Fe2 As4 Pb2]' _cell_volume [153.4911] _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 2 0.0000 0.5000 0.4516 1 As As1 2 0.0000 0.0000 0.8430 1 As As2 2 0.0000 0.5000 0.0185 1 Pb Pb3 2 0.0000 0.0000 0.1869 1 ]
ALEX_PBE
agm002889280
HfTl2Se
data_[Hf4Tl8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [10.4089] _cell_length_b [10.4089] _cell_length_c [5.0901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfTl2Se] _chemical_formula_sum '[Hf4 Tl8 Se4]' _cell_volume [551.4858] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Tl Tl1 8 0.1237 0.2500 0.1250 1 Se Se2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003588279
Rb3SbBr8
data_[Rb6Sb2Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.7378] _cell_length_b [7.7378] _cell_length_c [16.1746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb3SbBr8] _chemical_formula_sum '[Rb6 Sb2 Br16]' _cell_volume [968.4211] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Rb Rb1 2 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 Br Br3 16 0.2210 0.2210 0.8899 1 ]
ALEX_PBE
agm001698612
BeNiOF2
data_[Be1Ni1O1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2027] _cell_length_b [3.2027] _cell_length_c [4.3336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeNiOF2] _chemical_formula_sum '[Be1 Ni1 O1 F2]' _cell_volume [44.4503] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.0000 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 O O2 1 0.5000 0.5000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003822798
CdIrSe2
data_[Cd2Ir2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6678] _cell_length_b [4.5941] _cell_length_c [11.5143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CdIrSe2] _chemical_formula_sum '[Cd2 Ir2 Se4]' _cell_volume [194.0188] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.5000 0.5000 1 Ir Ir1 2 0.0000 0.5000 0.0000 1 Se Se2 4 0.0000 0.0000 0.3535 1 ]
ALEX_PBE
agm004898291
Sn2GePbBr8
data_[Sn2Ge1Pb1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8236] _cell_length_b [8.8095] _cell_length_c [7.1238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1730] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sn2GePbBr8] _chemical_formula_sum '[Sn2 Ge1 Pb1 Br8]' _cell_volume [428.2250] _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 [ Sn Sn0 2 0.5000 0.2414 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.0000 0.5000 0.0000 1 Br Br3 4 0.2328 0.2330 0.1626 1 Br Br4 2 0.2514 0.0000 0.6797 1 Br Br5 2 0.2669 0.5000 0.6568 1 ]
ALEX_PBE
agm003485098
Ni(AgBr3)2
data_[Ni2Ag4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.4890] _cell_length_b [6.7647] _cell_length_c [11.4623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Ni(AgBr3)2] _chemical_formula_sum '[Ni2 Ag4 Br12]' _cell_volume [503.1557] _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 [ Ni Ni0 2 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.0000 0.5000 0.3146 1 Br Br2 8 0.2202 0.8479 0.3462 1 Br Br3 4 0.2144 0.2866 0.5000 1 ]
ALEX_PBE
agm004250928
CrFeRh2
data_[Cr2Fe2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.8278] _cell_length_b [4.3828] _cell_length_c [8.5727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [CrFeRh2] _chemical_formula_sum '[Cr2 Fe2 Rh4]' _cell_volume [106.2475] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.5076 1 Fe Fe1 2 0.0000 0.5000 0.7395 1 Rh Rh2 2 0.0000 0.0000 0.9867 1 Rh Rh3 2 0.0000 0.5000 0.2662 1 ]
ALEX_PBE
agm003538537
BaNa2Ag9
data_[Ba3Na6Ag27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7428] _cell_length_b [5.7428] _cell_length_c [28.3438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaNa2Ag9] _chemical_formula_sum '[Ba3 Na6 Ag27]' _cell_volume [809.5337] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Na Na1 6 0.0000 0.0000 0.1466 1 Ag Ag2 18 0.0012 0.5006 0.9154 1 Ag Ag3 6 0.0000 0.0000 0.3326 1 Ag Ag4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN
agm002908616
Sr(AlHg)2
data_[Sr2Al4Hg4] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3323] _cell_length_b [4.3323] _cell_length_c [12.1790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(AlHg)2] _chemical_formula_sum '[Sr2 Al4 Hg4]' _cell_volume [228.5808] _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 Al Al1 4 0.0000 0.5000 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.3833 1 ]
ALEX_PBE
agm004606264
CeNd2(ScSe2)3
data_[Ce2Nd4Sc6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.7755] _cell_length_b [3.9971] _cell_length_c [8.2116] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0892] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeNd2(ScSe2)3] _chemical_formula_sum '[Ce2 Nd4 Sc6 Se12]' _cell_volume [563.3211] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.0000 1 Nd Nd1 4 0.1667 0.0000 0.3338 1 Sc Sc2 4 0.1680 0.0000 0.8370 1 Sc Sc3 2 0.0000 0.5000 0.5000 1 Se Se4 4 0.0067 0.0000 0.7352 1 Se Se5 4 0.1603 0.5000 0.6011 1 Se Se6 4 0.1724 0.5000 0.0684 1 ]
ALEX_PBE
agm002007783
EuEr2Ta
data_[Eu3Er6Ta3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Er 1.2400 1.7500 1.0300 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2619] _cell_length_b [3.2619] _cell_length_c [35.8092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [EuEr2Ta] _chemical_formula_sum '[Eu3 Er6 Ta3]' _cell_volume [329.9583] _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 [ Eu Eu0 3 -0.0000 -0.0000 0.5000 1 Er Er1 6 0.0000 0.0000 0.0811 1 Ta Ta2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002855536
MnTl2Ga
data_[Mn4Tl8Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [9.9400] _cell_length_b [9.9400] _cell_length_c [4.6468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [MnTl2Ga] _chemical_formula_sum '[Mn4 Tl8 Ga4]' _cell_volume [459.1271] _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 Tl Tl1 8 0.0000 0.2500 0.6250 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004981280
CaPm2Pr6Tm
data_[Ca4Pm8Pr24Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4196] _cell_length_b [15.6435] _cell_length_c [9.8412] _cell_angle_alpha [90.0000] _cell_angle_beta [96.3456] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaPm2Pr6Tm] _chemical_formula_sum '[Ca4 Pm8 Pr24 Tm4]' _cell_volume [1441.2660] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0252 0.2500 1 Pr Pr1 8 0.0583 0.1887 0.9450 1 Pr Pr2 8 0.1046 0.3947 0.1171 1 Pr Pr3 8 0.2129 0.2268 0.3144 1 Pm Pm4 8 0.2467 0.4459 0.4546 1 Tm Tm5 4 0.0000 0.4095 0.7500 1 ]
ALEX_PBE
agm004795481
Tb2ErCdAu4
data_[Tb6Er3Cd3Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0075] _cell_length_b [5.0075] _cell_length_c [24.8473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2ErCdAu4] _chemical_formula_sum '[Tb6 Er3 Cd3 Au12]' _cell_volume [539.5663] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.2568 1 Er Er1 3 -0.0000 -0.0000 0.5000 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 Au Au3 6 0.0000 0.0000 0.1342 1 Au Au4 6 0.0000 0.0000 0.3802 1 ]
OQMD
840245
SrVAg
data_[Sr4V4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0099] _cell_length_b [7.0099] _cell_length_c [7.0099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrVAg] _chemical_formula_sum '[Sr4 V4 Ag4]' _cell_volume [344.4559] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 V V1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002787293
Al2SbPd
data_[Al8Sb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.5312] _cell_length_b [4.5312] _cell_length_c [16.6442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Al2SbPd] _chemical_formula_sum '[Al8 Sb4 Pd4]' _cell_volume [341.7409] _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 0.1682 0.2500 0.6250 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004209402
Sb2TeRh
data_[Sb6Te3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7721] _cell_length_b [3.7721] _cell_length_c [24.6424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Sb2TeRh] _chemical_formula_sum '[Sb6 Te3 Rh3]' _cell_volume [303.6618] _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 [ Sb Sb0 3 0.0000 0.0000 0.7419 1 Sb Sb1 3 0.0000 0.0000 0.9845 1 Te Te2 3 0.0000 0.0000 0.5241 1 Rh Rh3 3 0.0000 0.0000 0.2495 1 ]
ALEX_SCAN
agm002691024
LiY2Zn
data_[Li4Y8Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1301] _cell_length_b [7.1301] _cell_length_c [7.1301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiY2Zn] _chemical_formula_sum '[Li4 Y8 Zn4]' _cell_volume [362.4799] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Y Y1 8 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003901421
CaTaTl
data_[Ca2Ta2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0783] _cell_length_b [3.0783] _cell_length_c [14.9269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CaTaTl] _chemical_formula_sum '[Ca2 Ta2 Tl2]' _cell_volume [141.4432] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.9981 1 Ta Ta1 2 0.0000 0.0000 0.3281 1 Tl Tl2 2 0.0000 0.0000 0.6737 1 ]
ALEX_PBE
agm005947585
Tb2PmTc9
data_[Tb6Pm3Tc27] 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 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3931] _cell_length_b [5.3931] _cell_length_c [26.1437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2PmTc9] _chemical_formula_sum '[Tb6 Pm3 Tc27]' _cell_volume [658.5413] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.1435 1 Pm Pm1 3 0.0000 0.0000 0.0000 1 Tc Tc2 18 0.0105 0.5053 0.9166 1 Tc Tc3 6 0.0000 0.0000 0.3388 1 Tc Tc4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004620778
Ce2Pm3HoSb6
data_[Ce4Pm6Ho2Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4925] _cell_length_b [4.4713] _cell_length_c [8.9580] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4080] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Pm3HoSb6] _chemical_formula_sum '[Ce4 Pm6 Ho2 Sb12]' _cell_volume [759.4689] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1656 0.0000 0.3317 1 Pm Pm1 4 0.1671 0.0000 0.8344 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Ho Ho3 2 0.0000 0.5000 0.0000 1 Sb Sb4 4 0.0001 0.0000 0.7555 1 Sb Sb5 4 0.1644 0.5000 0.0831 1 Sb Sb6 4 0.1673 0.5000 0.5826 1 ]
OQMD
438958
Er2NpW
data_[Er8Np4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Np 1.3600 1.7500 1.0000 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1011] _cell_length_b [7.1011] _cell_length_c [7.1011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Er2NpW] _chemical_formula_sum '[Er8 Np4 W4]' _cell_volume [358.0795] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2500 0.2500 0.2500 1 Np Np1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005216708
LiPrTeBr
data_[Li6Pr6Te6Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3678] _cell_length_b [4.3678] _cell_length_c [44.8243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiPrTeBr] _chemical_formula_sum '[Li6 Pr6 Te6 Br6]' _cell_volume [740.5776] _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 [ Li Li0 6 0.0000 0.0000 0.1886 1 Pr Pr1 6 0.0000 0.0000 0.4132 1 Te Te2 6 0.0000 0.0000 0.1245 1 Br Br3 6 0.0000 0.0000 0.2927 1 ]