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8.78k
OQMD
363250
GdPuPt2
data_[Gd4Pu4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pu 1.2800 1.7500 0.9675 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9565] _cell_length_b [6.9565] _cell_length_c [6.9565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdPuPt2] _chemical_formula_sum '[Gd4 Pu4 Pt8]' _cell_volume [336.6449] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003318973
Li2Pd2Au7
data_[Li4Pd4Au14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.2129] _cell_length_b [9.4630] _cell_length_c [5.5125] _cell_angle_alpha [90.0000] _cell_angle_beta [113.1732] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Pd2Au7] _chemical_formula_sum '[Li4 Pd4 Au14]' _cell_volume [393.8652] _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 0.1604 0.5000 1 Pd Pd1 4 0.1449 0.5000 0.9304 1 Au Au2 8 0.1828 0.2478 0.2053 1 Au Au3 4 0.2040 0.5000 0.4740 1 Au Au4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005131693
Li2InB2Pt5
data_[Li4In2B4Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.6311] _cell_length_b [9.6311] _cell_length_c [3.1090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Li2InB2Pt5] _chemical_formula_sum '[Li4 In2 B4 Pt10]' _cell_volume [288.3871] _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 0.1751 0.3249 0.0000 1 In In1 2 0.0000 0.0000 0.0000 1 B B2 4 0.1232 0.6232 0.0000 1 Pt Pt3 8 0.0732 0.7757 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001016808
CeClF
data_[Ce4Cl4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [3.9903] _cell_length_b [3.9903] _cell_length_c [15.3496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [CeClF] _chemical_formula_sum '[Ce4 Cl4 F4]' _cell_volume [244.4081] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.9920 1 Cl Cl1 4 0.0000 0.0000 0.4219 1 F F2 4 0.0000 0.0000 0.8348 1 ]
ALEX_PBE
agm004957944
Tb2PmYS6
data_[Tb6Pm3Y3S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.9905] _cell_length_b [6.9905] _cell_length_c [18.6329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Tb2PmYS6] _chemical_formula_sum '[Tb6 Pm3 Y3 S18]' _cell_volume [788.5546] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.4821 1 Tb Tb1 3 0.0000 0.0000 0.9844 1 Pm Pm2 3 0.0000 0.0000 0.1880 1 Y Y3 3 0.0000 0.0000 0.6843 1 S S4 9 0.0004 0.3027 0.0830 1 S S5 9 0.0112 0.7098 0.5835 1 ]
ALEX_PBE
agm006127364
CsNa5I6
data_[Cs2Na10I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3319] _cell_length_b [14.4917] _cell_length_c [8.2789] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0976] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsNa5I6] _chemical_formula_sum '[Cs2 Na10 I12]' _cell_volume [938.7502] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Na Na1 4 0.0000 0.1616 0.5000 1 Na Na2 4 0.0000 0.3303 0.0000 1 Na Na3 2 0.0000 0.5000 0.5000 1 I I4 8 0.2258 0.3168 0.7401 1 I I5 4 0.2315 0.5000 0.2748 1 ]
ALEX_PBE
agm003105973
InCo3N
data_[In4Co12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [4.8419] _cell_length_b [7.5666] _cell_length_c [6.8463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [InCo3N] _chemical_formula_sum '[In4 Co12 N4]' _cell_volume [250.8269] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.5000 1 Co Co1 8 0.0008 0.5948 0.8630 1 Co Co2 4 0.1982 0.7500 0.2056 1 N N3 4 0.1082 0.2500 0.9468 1 ]
ALEX_PBE
agm004206811
KLiCd2
data_[K1Li1Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.3059] _cell_length_b [4.8239] _cell_length_c [7.3608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [KLiCd2] _chemical_formula_sum '[K1 Li1 Cd2]' _cell_volume [117.3852] _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 0.5000 0.0000 0.5115 1 Li Li1 1 0.5000 0.5000 0.1333 1 Cd Cd2 1 0.0000 0.0000 0.0526 1 Cd Cd3 1 0.0000 0.5000 0.8026 1 ]
ALEX_SCAN
agm002555405
RbNiI3
data_[Rb1Ni1I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3747] _cell_length_b [5.3747] _cell_length_c [5.3747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbNiI3] _chemical_formula_sum '[Rb1 Ni1 I3]' _cell_volume [155.2639] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 I I2 3 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm005479956
NiHg2
data_[Ni1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.6531] _cell_length_b [4.6531] _cell_length_c [2.8372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NiHg2] _chemical_formula_sum '[Ni1 Hg2]' _cell_volume [53.1987] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.5000 1 Hg Hg1 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm005593229
Cs6K2Tl
data_[Cs12K4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.4170] _cell_length_b [11.9654] _cell_length_c [15.9776] _cell_angle_alpha [90.0000] _cell_angle_beta [115.2170] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs6K2Tl] _chemical_formula_sum '[Cs12 K4 Tl2]' _cell_volume [1628.7505] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1277 0.6750 0.4921 1 Cs Cs1 4 0.3346 0.1999 0.4753 1 Cs Cs2 4 0.3986 0.5444 0.2403 1 K K3 4 0.0760 0.5768 0.7821 1 Tl Tl4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004116349
OsWSe2
data_[Os2W2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.9891] _cell_length_b [3.2526] _cell_length_c [6.7816] _cell_angle_alpha [90.0000] _cell_angle_beta [92.8780] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [OsWSe2] _chemical_formula_sum '[Os2 W2 Se4]' _cell_volume [198.0303] _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 [ Os Os0 2 0.3221 0.5000 0.4143 1 W W1 2 0.0397 0.5000 0.3574 1 Se Se2 2 0.1873 0.0000 0.6342 1 Se Se3 2 0.4509 0.5000 0.0941 1 ]
ALEX_PBE
agm001779172
TcBSb2I
data_[Tc1B1Sb2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8120] _cell_length_b [4.8120] _cell_length_c [4.8107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcBSb2I] _chemical_formula_sum '[Tc1 B1 Sb2 I1]' _cell_volume [111.3926] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005773188
U2SnAu6
data_[U6Sn3Au18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5113] _cell_length_b [8.5113] _cell_length_c [8.9831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [U2SnAu6] _chemical_formula_sum '[U6 Sn3 Au18]' _cell_volume [563.5743] _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 [ U U0 6 0.0000 0.0000 0.3482 1 Sn Sn1 3 0.0000 0.0000 0.0000 1 Au Au2 18 0.0000 0.3343 0.5000 1 ]
OQMD
299289
Er3Zr
data_[Er6Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8191] _cell_length_b [4.8191] _cell_length_c [9.6463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Er3Zr] _chemical_formula_sum '[Er6 Zr2]' _cell_volume [224.0201] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.5000 0.2500 1 Er Er1 2 0.0000 0.0000 0.5000 1 Zr Zr2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006006597
Tb2CdAu4
data_[Tb6Cd3Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 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 [4.7963] _cell_length_b [4.7963] _cell_length_c [25.0445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2CdAu4] _chemical_formula_sum '[Tb6 Cd3 Au12]' _cell_volume [498.9466] _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 0.2488 1 Cd Cd1 3 0.0000 0.0000 0.0000 1 Au Au2 6 0.0000 0.0000 0.1311 1 Au Au3 6 0.0000 0.0000 0.3700 1 ]
ALEX_PBE
agm001261597
PmSmSi
data_[Pm1Sm1Si1] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7091] _cell_length_b [4.7091] _cell_length_c [4.2546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PmSmSi] _chemical_formula_sum '[Pm1 Sm1 Si1]' _cell_volume [81.7090] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.3333 0.6667 0.0480 1 Sm Sm1 1 0.0000 0.0000 0.5906 1 Si Si2 1 0.6667 0.3333 0.3614 1 ]
ALEX_PBE
agm004718358
Sr4LiY3S8
data_[Sr12Li3Y9S24] 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 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1228] _cell_length_b [8.1228] _cell_length_c [20.1593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr4LiY3S8] _chemical_formula_sum '[Sr12 Li3 Y9 S24]' _cell_volume [1151.8994] _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 9 0.0000 0.5000 0.0000 1 Sr Sr1 3 -0.0000 -0.0000 0.0000 1 Li Li2 3 0.0000 0.0000 0.5000 1 Y Y3 9 0.0000 0.5000 0.5000 1 S S4 18 0.0022 0.5011 0.7575 1 S S5 6 0.0000 0.0000 0.2432 1 ]
ALEX_PBE
agm003394408
Ag2Te2S
data_[Ag8Te8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.5553] _cell_length_b [4.3450] _cell_length_c [7.3001] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0058] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag2Te2S] _chemical_formula_sum '[Ag8 Te8 S4]' _cell_volume [556.7556] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0705 0.0000 0.1146 1 Ag Ag1 4 0.1609 0.5000 0.6805 1 Te Te2 4 0.0504 0.0000 0.6479 1 Te Te3 4 0.2254 0.5000 0.3048 1 S S4 4 0.1338 0.5000 0.0473 1 ]
ALEX_PBE
agm005084754
NaUGaBr6
data_[Na2U2Ga2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.5897] _cell_length_b [7.5897] _cell_length_c [13.0071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NaUGaBr6] _chemical_formula_sum '[Na2 U2 Ga2 Br12]' _cell_volume [648.8819] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 U U1 2 0.3333 0.6667 0.7500 1 Ga Ga2 2 0.3333 0.6667 0.2500 1 Br Br3 12 0.0322 0.3627 0.6276 1 ]
ALEX_PBE
agm006072282
Tb4PuSe7
data_[Tb8Pu2Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.4585] _cell_length_b [4.0067] _cell_length_c [12.2958] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5157] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Tb4PuSe7] _chemical_formula_sum '[Tb8 Pu2 Se14]' _cell_volume [641.8810] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0005 0.0000 0.0008 1 Tb Tb1 2 0.1164 0.0000 0.4231 1 Tb Tb2 2 0.1980 0.5000 0.8106 1 Tb Tb3 2 0.3027 0.0000 0.1903 1 Pu Pu4 2 0.3838 0.5000 0.5768 1 Se Se5 2 0.0412 0.0000 0.7872 1 Se Se6 2 0.1606 0.5000 0.0500 1 Se Se7 2 0.2379 0.5000 0.3466 1 Se Se8 2 0.2575 0.0000 0.6513 1 Se Se9 2 0.3409 0.0000 0.9514 1 Se Se10 2 0.4605 0.5000 0.2158 1 Se Se11 2 0.4999 0.0000 0.4962 1 ]
ALEX_PBE
agm005051767
BaSiSnSe4
data_[Ba2Si2Sn2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.1315] _cell_length_b [7.0301] _cell_length_c [8.8572] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5475] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaSiSnSe4] _chemical_formula_sum '[Ba2 Si2 Sn2 Se8]' _cell_volume [420.9929] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.2671 0.2500 0.5598 1 Si Si1 2 0.2206 0.7500 0.8079 1 Sn Sn2 2 0.2476 0.2500 0.0309 1 Se Se3 4 0.0159 0.0074 0.7573 1 Se Se4 2 0.4074 0.7500 0.6397 1 Se Se5 2 0.4119 0.7500 0.0713 1 ]
ALEX_PBE
agm004250754
NiRhBr2
data_[Ni1Rh1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4807] _cell_length_b [3.6659] _cell_length_c [6.4697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NiRhBr2] _chemical_formula_sum '[Ni1 Rh1 Br2]' _cell_volume [82.5551] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.5000 0.0000 0.0000 1 Rh Rh1 1 0.0000 0.0000 0.5000 1 Br Br2 1 0.0000 0.5000 0.0000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003885205
Mo2PW
data_[Mo4P2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1025] _cell_length_b [4.1821] _cell_length_c [8.7867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Mo2PW] _chemical_formula_sum '[Mo4 P2 W2]' _cell_volume [114.0073] _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 [ Mo Mo0 2 0.0000 0.0000 0.9997 1 Mo Mo1 2 0.0000 0.5000 0.7603 1 P P2 2 0.0000 0.0000 0.5001 1 W W3 2 0.0000 0.5000 0.2398 1 ]
ALEX_PBE
agm001107024
Ce3MnPb
data_[Ce3Mn1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0806] _cell_length_b [5.0806] _cell_length_c [5.0806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ce3MnPb] _chemical_formula_sum '[Ce3 Mn1 Pb1]' _cell_volume [131.1455] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.5000 0.5000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003391694
Ho2Ga2Au
data_[Ho8Ga8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6378] _cell_length_b [4.4141] _cell_length_c [10.5126] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3570] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho2Ga2Au] _chemical_formula_sum '[Ho8 Ga8 Au4]' _cell_volume [438.4209] _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 [ Ho Ho0 4 0.0121 0.5000 0.8278 1 Ho Ho1 4 0.1843 0.5000 0.6081 1 Ga Ga2 4 0.0305 0.0000 0.3921 1 Ga Ga3 4 0.1364 0.0000 0.0576 1 Au Au4 4 0.2253 0.0000 0.8375 1 ]
ALEX_PBE
agm002814200
TaMnCl2
data_[Ta4Mn4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.4528] _cell_length_b [5.4528] _cell_length_c [9.6215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TaMnCl2] _chemical_formula_sum '[Ta4 Mn4 Cl8]' _cell_volume [286.0782] _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 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Cl Cl2 8 0.2116 0.2500 0.6250 1 ]
OQMD
418946
Ba2HoHg
data_[Ba8Ho4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4908] _cell_length_b [8.4908] _cell_length_c [8.4908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2HoHg] _chemical_formula_sum '[Ba8 Ho4 Hg4]' _cell_volume [612.1292] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004586635
Ta2Mn(CrS3)2
data_[Ta4Mn2Cr4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9103] _cell_length_b [10.5081] _cell_length_c [5.9805] _cell_angle_alpha [90.0000] _cell_angle_beta [91.8464] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ta2Mn(CrS3)2] _chemical_formula_sum '[Ta4 Mn2 Cr4 S12]' _cell_volume [371.2362] _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 4 0.0000 0.3622 0.0000 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.0000 0.3296 0.5000 1 S S3 8 0.1663 0.1719 0.2408 1 S S4 4 0.1908 0.5000 0.2792 1 ]
ALEX_PBE
agm001106804
LiAc3Rh
data_[Li1Ac3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8514] _cell_length_b [5.8514] _cell_length_c [5.8514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiAc3Rh] _chemical_formula_sum '[Li1 Ac3 Rh1]' _cell_volume [200.3451] _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 0.5000 0.5000 0.5000 1 Ac Ac1 3 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004127453
YAl2P
data_[Y4Al8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7993] _cell_length_b [6.7993] _cell_length_c [6.7993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YAl2P] _chemical_formula_sum '[Y4 Al8 P4]' _cell_volume [314.3395] _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 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.7500 1 P P3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004883309
BaP2OsS8
data_[Ba1P2Os1S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.9016] _cell_length_b [5.9016] _cell_length_c [8.7230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [BaP2OsS8] _chemical_formula_sum '[Ba1 P2 Os1 S8]' _cell_volume [263.1085] _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 P P1 2 0.3333 0.6667 0.7212 1 Os Os2 1 0.0000 0.0000 0.5000 1 S S3 6 0.0116 0.6798 0.3410 1 S S4 2 0.3333 0.6667 0.9521 1 ]
MP
mp-28131
C(Se2Br)2
data_[C4Se16Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [21.4800] _cell_length_b [4.9063] _cell_length_c [8.7108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [C(Se2Br)2] _chemical_formula_sum '[C4 Se16 Br8]' _cell_volume [917.9947] _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 [ Se Se0 4 0.0794 0.2855 0.5750 1 Se Se1 4 0.0922 0.3951 0.9460 1 C C2 4 0.1219 0.4191 0.7467 1 Se Se3 4 0.1882 0.6250 0.0127 1 Se Se4 4 0.1989 0.5932 0.7376 1 Br Br5 4 0.0078 0.8666 0.2539 1 Br Br6 4 0.1731 0.4625 0.4105 1 ]
OQMD
531085
BaMgTa2
data_[Ba4Mg4Ta8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1509] _cell_length_b [7.1509] _cell_length_c [7.1509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaMgTa2] _chemical_formula_sum '[Ba4 Mg4 Ta8]' _cell_volume [365.6694] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Ta Ta2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006125868
Ta4Nb5Ir
data_[Ta4Nb5Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9883] _cell_length_b [5.5358] _cell_length_c [7.5201] _cell_angle_alpha [106.0573] _cell_angle_beta [99.3368] _cell_angle_gamma [104.6868] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ta4Nb5Ir] _chemical_formula_sum '[Ta4 Nb5 Ir1]' _cell_volume [186.9128] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0257 0.7805 0.0483 1 Ta Ta1 2 0.3115 0.0663 0.6497 1 Nb Nb2 2 0.0185 0.5786 0.3433 1 Nb Nb3 2 0.3711 0.2801 0.3461 1 Nb Nb4 1 0.5000 0.5000 0.0000 1 Ir Ir5 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm001260846
LuPtRh
data_[Lu1Pt1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3604] _cell_length_b [4.3604] _cell_length_c [3.5054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LuPtRh] _chemical_formula_sum '[Lu1 Pt1 Rh1]' _cell_volume [57.7176] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 1 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.3333 0.6667 0.0000 1 Rh Rh2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm005116627
Ga2CoNi
data_[Ga6Co3Ni3] 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 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7887] _cell_length_b [3.7887] _cell_length_c [13.5150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ga2CoNi] _chemical_formula_sum '[Ga6 Co3 Ni3]' _cell_volume [168.0098] _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 [ Ga Ga0 3 0.0000 0.0000 0.7373 1 Ga Ga1 3 0.0000 0.0000 0.9246 1 Co Co2 3 0.0000 0.0000 0.5143 1 Ni Ni3 3 0.0000 0.0000 0.3238 1 ]
OQMD
1025242
TlCoNO
data_[Tl2Co2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1015] _cell_length_b [4.1015] _cell_length_c [7.2683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TlCoNO] _chemical_formula_sum '[Tl2 Co2 N2 O2]' _cell_volume [122.2667] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0713 1 N N2 2 0.0000 0.5000 0.3163 1 O O3 2 0.0000 0.0000 0.0000 1 ]
MP
mp-1220223
Ni8B3SbO15
data_[Ni16B6Sb2O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2131] _cell_length_b [8.1523] _cell_length_c [11.1920] _cell_angle_alpha [104.5036] _cell_angle_beta [94.1466] _cell_angle_gamma [102.1648] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ni8B3SbO15] _chemical_formula_sum '[Ni16 B6 Sb2 O30]' _cell_volume [531.7932] _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 0.1180 0.3319 0.2865 1 Ni Ni1 2 0.1664 0.6669 0.5001 1 Ni Ni2 2 0.1667 0.6747 0.0018 1 Ni Ni3 2 0.1670 0.1649 0.4979 1 Ni Ni4 2 0.2157 0.9989 0.7138 1 Ni Ni5 2 0.4506 0.6711 0.2885 1 Ni Ni6 1 0.0000 0.0000 0.0000 1 Ni Ni7 1 0.5000 0.0000 0.0000 1 Ni Ni8 1 0.5000 0.0000 0.5000 1 Ni Ni9 1 0.5000 0.5000 0.5000 1 B B10 2 0.0603 0.3495 0.7589 1 B B11 2 0.2737 0.9809 0.2366 1 B B12 2 0.3934 0.6819 0.7587 1 Sb Sb13 2 0.3253 0.3252 0.9997 1 O O14 2 0.0807 0.2660 0.0940 1 O O15 2 0.0944 0.4032 0.8964 1 O O16 2 0.1040 0.5969 0.2951 1 O O17 2 0.1389 0.0793 0.2966 1 O O18 2 0.1591 0.4050 0.4693 1 O O19 2 0.1731 0.9276 0.5309 1 O O20 2 0.1979 0.2546 0.7034 1 O O21 2 0.2304 0.7369 0.7049 1 O O22 2 0.2432 0.9298 0.1033 1 O O23 2 0.2650 0.0796 0.9063 1 O O24 2 0.4134 0.5884 0.0900 1 O O25 2 0.4253 0.7324 0.8958 1 O O26 2 0.4364 0.9289 0.2975 1 O O27 2 0.4703 0.4145 0.2968 1 O O28 2 0.4925 0.7379 0.4706 1 ]
ALEX_SCAN
agm004154460
Ca2ScRu
data_[Ca2Sc1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2271] _cell_length_b [4.2271] _cell_length_c [4.9475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2ScRu] _chemical_formula_sum '[Ca2 Sc1 Ru1]' _cell_volume [88.4016] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001523524
AlFe2AuC
data_[Al1Fe2Au1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8385] _cell_length_b [3.8385] _cell_length_c [4.3370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlFe2AuC] _chemical_formula_sum '[Al1 Fe2 Au1 C1]' _cell_volume [63.9029] _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 Fe Fe1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006006630
Li4AlCd2
data_[Li12Al3Cd6] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6123] _cell_length_b [4.6123] _cell_length_c [20.6797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li4AlCd2] _chemical_formula_sum '[Li12 Al3 Cd6]' _cell_volume [380.9948] _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 0.1366 1 Li Li1 6 0.0000 0.0000 0.4180 1 Al Al2 3 0.0000 0.0000 0.0000 1 Cd Cd3 6 0.0000 0.0000 0.2744 1 ]
OQMD
1125770
CdRh2Au
data_[Cd4Rh8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4371] _cell_length_b [6.4371] _cell_length_c [6.4371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdRh2Au] _chemical_formula_sum '[Cd4 Rh8 Au4]' _cell_volume [266.7275] _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 [ Cd Cd0 4 0.2500 0.2500 0.7500 1 Rh Rh1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004449540
AlC
data_[Al8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/m] _cell_length_a [8.6850] _cell_length_b [8.6850] _cell_length_c [3.4027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [83] _chemical_formula_structural [AlC] _chemical_formula_sum '[Al8 C8]' _cell_volume [256.6621] _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 [ Al Al0 4 0.1494 0.3239 0.0000 1 Al Al1 4 0.2072 0.5684 0.5000 1 C C2 4 0.0561 0.5594 0.0000 1 C C3 4 0.2515 0.3362 0.5000 1 ]
ALEX_PBE
agm004323060
BaCdMo2
data_[Ba2Cd2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1132] _cell_length_b [10.4456] _cell_length_c [2.8952] _cell_angle_alpha [90.0000] _cell_angle_beta [110.4622] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaCdMo2] _chemical_formula_sum '[Ba2 Cd2 Mo4]' _cell_volume [173.2128] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE
agm002526073
Mn3GaW
data_[Mn3Ga1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2324] _cell_length_b [4.2324] _cell_length_c [4.2324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mn3GaW] _chemical_formula_sum '[Mn3 Ga1 W1]' _cell_volume [75.8181] _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 [ Mn Mn0 3 0.0000 0.0000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 W W2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001455996
NaBiPdW2
data_[Na1Bi1Pd1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8560] _cell_length_b [4.8560] _cell_length_c [4.9907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaBiPdW2] _chemical_formula_sum '[Na1 Bi1 Pd1 W2]' _cell_volume [117.6844] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 W W3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002583974
Co3PbS
data_[Co3Pb1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2454] _cell_length_b [4.2454] _cell_length_c [4.2454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Co3PbS] _chemical_formula_sum '[Co3 Pb1 S1]' _cell_volume [76.5151] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 3 0.0000 0.5000 0.5000 1 Pb Pb1 1 0.0000 0.0000 0.0000 1 S S2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005573064
La2(NdRh)3
data_[La4Nd6Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8399] _cell_length_b [5.9257] _cell_length_c [14.1068] _cell_angle_alpha [89.1486] _cell_angle_beta [89.6708] _cell_angle_gamma [72.1013] _symmetry_Int_Tables_number [1] _chemical_formula_structural [La2(NdRh)3] _chemical_formula_sum '[La4 Nd6 Rh6]' _cell_volume [464.4910] _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 1 0.3975 0.2753 0.4297 1 La La1 1 0.4044 0.2838 0.0731 1 La La2 1 0.5997 0.7354 0.9235 1 La La3 1 0.9675 0.1164 0.6230 1 Nd Nd4 1 0.0224 0.8697 0.3816 1 Nd Nd5 1 0.0260 0.8735 0.1187 1 Nd Nd6 1 0.3398 0.4433 0.7505 1 Nd Nd7 1 0.5916 0.7161 0.5670 1 Nd Nd8 1 0.6585 0.5616 0.2519 1 Nd Nd9 1 0.9757 0.1461 0.8868 1 Rh Rh10 1 0.1229 0.6291 0.5655 1 Rh Rh11 1 0.1301 0.6374 0.9339 1 Rh Rh12 1 0.1854 0.4814 0.2509 1 Rh Rh13 1 0.8166 0.5158 0.7459 1 Rh Rh14 1 0.8707 0.3687 0.4347 1 Rh Rh15 1 0.8711 0.3865 0.0677 1 ]
ALEX_PBE
agm005805887
Pr7Ho12Cd
data_[Pr21Ho36Cd3] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.2915] _cell_length_b [12.2915] _cell_length_c [15.4005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr7Ho12Cd] _chemical_formula_sum '[Pr21 Ho36 Cd3]' _cell_volume [2015.0168] _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 18 0.0106 0.5797 0.2026 1 Pr Pr1 3 -0.0000 0.0000 0.5000 1 Ho Ho2 18 0.0319 0.8460 0.3083 1 Ho Ho3 18 0.0696 0.2549 0.9236 1 Cd Cd4 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001543972
SrLa2TiI
data_[Sr1La2Ti1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1521] _cell_length_b [6.1521] _cell_length_c [5.8456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrLa2TiI] _chemical_formula_sum '[Sr1 La2 Ti1 I1]' _cell_volume [221.2438] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 La La1 2 0.0000 0.5000 0.0000 1 Ti Ti2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001492927
Zn2SiWC
data_[Zn2Si1W1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8571] _cell_length_b [4.8571] _cell_length_c [3.3157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zn2SiWC] _chemical_formula_sum '[Zn2 Si1 W1 C1]' _cell_volume [78.2217] _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 2 0.0000 0.5000 0.0000 1 Si Si1 1 0.0000 0.0000 0.0000 1 W W2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001220159
AcPr2Gd
data_[Ac1Pr2Gd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2907] _cell_length_b [5.2907] _cell_length_c [5.3162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcPr2Gd] _chemical_formula_sum '[Ac1 Pr2 Gd1]' _cell_volume [148.8072] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5000 1 Pr Pr1 2 0.0000 0.5000 0.0000 1 Gd Gd2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003892682
Ag2AsSe
data_[Ag4As2Se2] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.4267] _cell_length_b [3.7422] _cell_length_c [3.9916] _cell_angle_alpha [90.0000] _cell_angle_beta [96.0027] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ag2AsSe] _chemical_formula_sum '[Ag4 As2 Se2]' _cell_volume [169.7512] _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 2 0.0142 0.0000 0.1435 1 Ag Ag1 2 0.2221 0.5000 0.1043 1 As As2 2 0.4886 0.0000 0.6334 1 Se Se3 2 0.2750 0.0000 0.6188 1 ]
ALEX_PBE
agm005540899
YB2
data_[Y4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [3.5773] _cell_length_b [3.5773] _cell_length_c [11.5434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [YB2] _chemical_formula_sum '[Y4 B8]' _cell_volume [147.7255] _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 B B1 8 0.0000 0.0000 0.4218 1 ]
ALEX_PBE
agm001014892
CuSiW
data_[Cu4Si4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.0175] _cell_length_b [3.0175] _cell_length_c [19.0127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CuSiW] _chemical_formula_sum '[Cu4 Si4 W4]' _cell_volume [173.1169] _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 [ Si Si0 4 0.0000 0.0000 0.1421 1 Cu Cu1 4 0.0000 0.0000 0.2851 1 W W2 4 0.0000 0.0000 0.4346 1 ]
ALEX_PBE
agm002006380
LaEr2As
data_[La3Er6As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7629] _cell_length_b [3.7629] _cell_length_c [31.5692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaEr2As] _chemical_formula_sum '[La3 Er6 As3]' _cell_volume [387.1165] _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 Er Er1 6 0.0000 0.0000 0.1122 1 As As2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002402556
TeAsW3
data_[Te1As1W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6911] _cell_length_b [4.6911] _cell_length_c [4.6911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TeAsW3] _chemical_formula_sum '[Te1 As1 W3]' _cell_volume [103.2367] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 1 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.0000 1 W W2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001356463
LaMgNiAu
data_[La4Mg4Ni4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9971] _cell_length_b [6.9971] _cell_length_c [6.9971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaMgNiAu] _chemical_formula_sum '[La4 Mg4 Ni4 Au4]' _cell_volume [342.5766] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002164758
SrHfNO2
data_[Sr4Hf4N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.7934] _cell_length_b [5.7934] _cell_length_c [8.5373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [SrHfNO2] _chemical_formula_sum '[Sr4 Hf4 N4 O8]' _cell_volume [286.5463] _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 0.5000 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.2500 1 O O3 8 0.1981 0.3019 0.5000 1 ]
ALEX_PBE
agm003313784
Pm5(TlSn)2
data_[Pm20Tl8Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.3270] _cell_length_b [17.7333] _cell_length_c [9.7991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Pm5(TlSn)2] _chemical_formula_sum '[Pm20 Tl8 Sn8]' _cell_volume [1099.4373] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.0000 0.1535 0.1459 1 Pm Pm1 8 0.2500 0.0753 0.7500 1 Pm Pm2 4 0.0000 0.2500 0.5177 1 Tl Tl3 4 0.0000 0.0000 0.0000 1 Tl Tl4 4 0.0000 0.2500 0.8475 1 Sn Sn5 8 0.0000 0.0762 0.4361 1 ]
ALEX_PBE
agm004631453
La3Tb2Pr6Y
data_[La6Tb4Pr12Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3919] _cell_length_b [11.0818] _cell_length_c [12.1830] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1176] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3Tb2Pr6Y] _chemical_formula_sum '[La6 Tb4 Pr12 Y2]' _cell_volume [849.5480] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1669 0.5000 1 Tb Tb1 4 0.0000 0.3333 0.0000 1 La La2 2 0.0000 0.5000 0.5000 1 Pr Pr3 8 0.2488 0.1670 0.2446 1 Pr Pr4 4 0.2479 0.5000 0.2447 1 Y Y5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006070707
Er6In3Pt
data_[Er12In6Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.1187] _cell_length_b [5.2258] _cell_length_c [11.4908] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3099] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Er6In3Pt] _chemical_formula_sum '[Er12 In6 Pt2]' _cell_volume [519.8387] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0385 0.2500 0.9170 1 Er Er1 2 0.1811 0.7500 0.6659 1 Er Er2 2 0.2751 0.2500 0.5027 1 Er Er3 2 0.3555 0.7500 0.3298 1 Er Er4 2 0.3638 0.2500 0.8369 1 Er Er5 2 0.4004 0.2500 0.1384 1 In In6 2 0.0158 0.7500 0.3768 1 In In7 2 0.1062 0.2500 0.2187 1 In In8 2 0.2776 0.7500 0.9723 1 Pt Pt9 2 0.4586 0.7500 0.6036 1 ]
ALEX_PBE
agm004144145
MnAl2Os
data_[Mn2Al4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7588] _cell_length_b [3.7588] _cell_length_c [7.8386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [MnAl2Os] _chemical_formula_sum '[Mn2 Al4 Os2]' _cell_volume [110.7492] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.2500 1 Al Al1 2 0.0000 0.0000 0.5000 1 Al Al2 2 0.0000 0.5000 0.7500 1 Os Os3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001791705
HgIrSe2Br
data_[Hg1Ir1Se2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9013] _cell_length_b [4.9013] _cell_length_c [5.3126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HgIrSe2Br] _chemical_formula_sum '[Hg1 Ir1 Se2 Br1]' _cell_volume [127.6230] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.5000 0.5000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005893002
Na2AlHg8
data_[Na2Al1Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7078] _cell_length_b [4.7078] _cell_length_c [12.4403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2AlHg8] _chemical_formula_sum '[Na2 Al1 Hg8]' _cell_volume [275.7171] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.3163 1 Al Al1 1 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.5000 0.1324 1 Hg Hg3 2 0.0000 0.5000 0.5000 1 Hg Hg4 2 0.5000 0.5000 0.3121 1 ]
QE_TB
JQE-321762
CaP
data_[Ca2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.8920] _cell_length_b [3.9810] _cell_length_c [5.2477] _cell_angle_alpha [99.0367] _cell_angle_beta [109.2130] _cell_angle_gamma [90.6431] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CaP] _chemical_formula_sum '[Ca2 P2]' _cell_volume [75.6545] _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 0.3535 0.2496 0.2325 1 P P1 2 0.1085 0.1954 0.6764 1 ]
ALEX_PBE
agm003579960
Tm6Sn3Rh
data_[Tm12Sn6Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.0448] _cell_length_b [8.5738] _cell_length_c [11.9289] _cell_angle_alpha [90.0000] _cell_angle_beta [118.0998] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Tm6Sn3Rh] _chemical_formula_sum '[Tm12 Sn6 Rh2]' _cell_volume [545.3614] _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 [ Tm Tm0 4 0.0586 0.6591 0.9417 1 Tm Tm1 4 0.3402 0.1968 0.9371 1 Tm Tm2 4 0.4018 0.5501 0.7655 1 Sn Sn3 4 0.1621 0.6126 0.2635 1 Sn Sn4 2 0.0000 0.0000 0.0000 1 Rh Rh5 2 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm001919937
MnBeIrW
data_[Mn4Be4Ir4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9003] _cell_length_b [5.9003] _cell_length_c [5.9003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnBeIrW] _chemical_formula_sum '[Mn4 Be4 Ir4 W4]' _cell_volume [205.4153] _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 0.2500 0.2500 0.2500 1 Be Be1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.7500 1 W W3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001479652
RbNa2CaTi
data_[Rb1Na2Ca1Ti1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.5461] _cell_length_b [6.5461] _cell_length_c [5.9288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbNa2CaTi] _chemical_formula_sum '[Rb1 Na2 Ca1 Ti1]' _cell_volume [254.0608] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Na Na1 2 0.0000 0.5000 0.0000 1 Ca Ca2 1 0.0000 0.0000 0.0000 1 Ti Ti3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004992700
CsNaMgTe2
data_[Cs4Na4Mg4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3998] _cell_length_b [4.8076] _cell_length_c [12.1573] _cell_angle_alpha [90.0000] _cell_angle_beta [123.7380] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsNaMgTe2] _chemical_formula_sum '[Cs4 Na4 Mg4 Te8]' _cell_volume [797.0970] _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 0.1788 0.0000 0.1255 1 Na Na1 4 0.1515 0.5000 0.4199 1 Mg Mg2 4 0.0344 0.0000 0.6723 1 Te Te3 4 0.0583 0.5000 0.8205 1 Te Te4 4 0.1568 0.0000 0.5765 1 ]
ALEX_PBE
agm002684934
NbSi2H
data_[Nb4Si8H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0646] _cell_length_b [6.0646] _cell_length_c [6.0646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbSi2H] _chemical_formula_sum '[Nb4 Si8 H4]' _cell_volume [223.0542] _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 4 0.0000 0.0000 0.5000 1 Si Si1 8 0.2500 0.2500 0.2500 1 H H2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-1097873
NdB4
data_[Nd2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.6123] _cell_length_b [6.6024] _cell_length_c [4.2539] _cell_angle_alpha [90.0000] _cell_angle_beta [129.1181] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdB4] _chemical_formula_sum '[Nd2 B8]' _cell_volume [122.2937] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 B B1 8 0.1304 0.3685 0.2639 1 ]
ALEX_PBE
agm003482833
Ac(Pr3Dy)2
data_[Ac1Pr6Dy2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.7085] _cell_length_b [3.7085] _cell_length_c [27.6416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Ac(Pr3Dy)2] _chemical_formula_sum '[Ac1 Pr6 Dy2]' _cell_volume [329.2215] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.0000 1 Pr Pr1 2 0.0000 0.0000 0.2259 1 Pr Pr2 2 0.0000 0.0000 0.4344 1 Pr Pr3 2 0.3333 0.6667 0.8836 1 Dy Dy4 2 0.3333 0.6667 0.3324 1 ]
ALEX_PBE
agm004640301
PuTl3(AgS3)2
data_[Pu2Tl6Ag4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4631] _cell_length_b [13.9754] _cell_length_c [7.0857] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6158] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PuTl3(AgS3)2] _chemical_formula_sum '[Pu2 Tl6 Ag4 S12]' _cell_volume [606.5332] _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 [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.1816 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Ag Ag3 4 0.0000 0.3888 0.0000 1 S S4 8 0.2282 0.3656 0.7796 1 S S5 4 0.2033 0.0000 0.7343 1 ]
ALEX_PBE
agm004741956
Pm2SmEr2Tm
data_[Pm4Sm2Er4Tm2] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.0973] _cell_length_b [18.2553] _cell_length_c [3.5371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Pm2SmEr2Tm] _chemical_formula_sum '[Pm4 Sm2 Er4 Tm2]' _cell_volume [393.7028] _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 0.1662 0.6562 0.0000 1 Sm Sm1 2 0.0000 0.0000 0.5000 1 Er Er2 4 0.1653 0.8437 0.0000 1 Tm Tm3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005178727
NdYTmTh
data_[Nd3Y3Tm3Th3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5974] _cell_length_b [3.5974] _cell_length_c [34.6708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NdYTmTh] _chemical_formula_sum '[Nd3 Y3 Tm3 Th3]' _cell_volume [388.5614] _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 [ Nd Nd0 3 0.0000 0.0000 0.4141 1 Y Y1 3 0.0000 0.0000 0.6607 1 Tm Tm2 3 0.0000 0.0000 0.8326 1 Th Th3 3 0.0000 0.0000 0.2460 1 ]
ALEX_PBE
agm003576126
Ga3Ag6Hg
data_[Ga12Ag24Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.2237] _cell_length_b [12.5849] _cell_length_c [6.5930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ga3Ag6Hg] _chemical_formula_sum '[Ga12 Ag24 Hg4]' _cell_volume [765.3065] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 8 0.1454 0.3718 0.9305 1 Ga Ga1 4 0.0000 0.0491 0.8272 1 Ag Ag2 8 0.2208 0.0343 0.1225 1 Ag Ag3 8 0.2456 0.1876 0.7965 1 Ag Ag4 4 0.0000 0.2028 0.1175 1 Ag Ag5 4 0.0000 0.4533 0.2926 1 Hg Hg6 4 0.0000 0.2512 0.5490 1 ]
ALEX_PBE
agm006127488
PmSc5P6
data_[Pm2Sc10P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6282] _cell_length_b [11.4797] _cell_length_c [6.6277] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5699] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmSc5P6] _chemical_formula_sum '[Pm2 Sc10 P12]' _cell_volume [475.1726] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.1636 0.5000 1 Sc Sc2 4 0.0000 0.3326 0.0000 1 Sc Sc3 2 0.0000 0.5000 0.5000 1 P P4 8 0.2407 0.3269 0.7415 1 P P5 4 0.2393 0.5000 0.2566 1 ]
ALEX_PBE
agm003613213
UAlFe2
data_[U4Al4Fe8] 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 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1963] _cell_length_b [7.6654] _cell_length_c [5.6785] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0092] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [UAlFe2] _chemical_formula_sum '[U4 Al4 Fe8]' _cell_volume [244.4272] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.2567 0.6102 0.7721 1 Al Al1 4 0.2691 0.0327 0.7807 1 Fe Fe2 4 0.0304 0.2101 0.3442 1 Fe Fe3 4 0.3850 0.1524 0.2330 1 ]
OQMD
378408
Si2SbAs
data_[Si8Sb4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7620] _cell_length_b [6.7620] _cell_length_c [6.7620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Si2SbAs] _chemical_formula_sum '[Si8 Sb4 As4]' _cell_volume [309.1876] _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 [ Si Si0 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003986643
Y2PBr
data_[Y4P2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.1662] _cell_length_b [5.8485] _cell_length_c [8.1068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y2PBr] _chemical_formula_sum '[Y4 P2 Br2]' _cell_volume [197.5312] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.5000 0.2864 1 P P1 2 0.0000 0.0000 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
OQMD
514191
NiHg2Pd
data_[Ni4Hg8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4716] _cell_length_b [6.4716] _cell_length_c [6.4716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NiHg2Pd] _chemical_formula_sum '[Ni4 Hg8 Pd4]' _cell_volume [271.0410] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.0000 0.5000 1 Hg Hg1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1115037
NiHgPd2
data_[Ni4Hg4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3213] _cell_length_b [6.3213] _cell_length_c [6.3213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NiHgPd2] _chemical_formula_sum '[Ni4 Hg4 Pd8]' _cell_volume [252.5930] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
OQMD
790987
LuGaFeCu
data_[Lu4Ga4Fe4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2886] _cell_length_b [6.2886] _cell_length_c [6.2886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuGaFeCu] _chemical_formula_sum '[Lu4 Ga4 Fe4 Cu4]' _cell_volume [248.6864] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Ga Ga1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 Cu Cu3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001967519
Lu2MgN
data_[Lu6Mg3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3910] _cell_length_b [3.3910] _cell_length_c [24.2660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Lu2MgN] _chemical_formula_sum '[Lu6 Mg3 N3]' _cell_volume [241.6494] _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 [ Lu Lu0 6 0.0000 0.0000 0.2793 1 Mg Mg1 3 -0.0000 -0.0000 0.5000 1 N N2 3 0.0000 0.0000 0.0000 1 ]
OQMD
412070
TiCo2Pb
data_[Ti4Co8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1424] _cell_length_b [6.1424] _cell_length_c [6.1424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiCo2Pb] _chemical_formula_sum '[Ti4 Co8 Pb4]' _cell_volume [231.7491] _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 4 0.0000 0.0000 0.0000 1 Co Co1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001552802
AlIn2NiAu
data_[Al1In2Ni1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2571] _cell_length_b [5.2571] _cell_length_c [4.3923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlIn2NiAu] _chemical_formula_sum '[Al1 In2 Ni1 Au1]' _cell_volume [121.3923] _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 In In1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1461843
NdTmB4
data_[Nd1Tm1B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.2944] _cell_length_b [3.2944] _cell_length_c [7.9324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NdTmB4] _chemical_formula_sum '[Nd1 Tm1 B4]' _cell_volume [74.5554] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.5000 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 B B2 4 0.3333 0.6667 0.2342 1 ]
ALEX_PBE
agm001412904
HoErLuTh
data_[Ho4Er4Lu4Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9309] _cell_length_b [7.9309] _cell_length_c [7.9309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoErLuTh] _chemical_formula_sum '[Ho4 Er4 Lu4 Th4]' _cell_volume [498.8557] _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 [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Er Er1 4 0.2500 0.2500 0.2500 1 Lu Lu2 4 0.2500 0.2500 0.7500 1 Th Th3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001193947
Dy5Mg
data_[Dy10Mg2] 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 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.9239] _cell_length_b [14.9647] _cell_length_c [4.9116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Dy5Mg] _chemical_formula_sum '[Dy10 Mg2]' _cell_volume [361.9125] _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 0.1691 0.5000 1 Dy Dy1 4 0.0000 0.3347 0.0000 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Mg Mg3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004711052
Nd8GeSe3S4
data_[Nd24Ge3Se9S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3284] _cell_length_b [8.3284] _cell_length_c [20.4239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd8GeSe3S4] _chemical_formula_sum '[Nd24 Ge3 Se9 S12]' _cell_volume [1226.8557] _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 [ Nd Nd0 18 0.0084 0.5042 0.7539 1 Nd Nd1 6 0.0000 0.0000 0.2427 1 Ge Ge2 3 -0.0000 -0.0000 0.0000 1 Se Se3 9 0.0000 0.5000 0.0000 1 S S4 9 0.0000 0.5000 0.5000 1 S S5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005882845
Na3In2Pd
data_[Na6In4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3761] _cell_length_b [15.8706] _cell_length_c [3.5452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Na3In2Pd] _chemical_formula_sum '[Na6 In4 Pd2]' _cell_volume [302.4788] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.3117 0.0000 1 Na Na1 2 0.0000 0.5000 0.5000 1 In In2 4 0.0000 0.1305 0.5000 1 Pd Pd3 2 0.0000 0.0000 0.0000 1 ]
OQMD
302422
CsAc3
data_[Cs2Ac6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ac 1.1000 1.9500 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8355] _cell_length_b [5.8355] _cell_length_c [11.7097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CsAc3] _chemical_formula_sum '[Cs2 Ac6]' _cell_volume [398.7543] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Ac Ac1 4 0.0000 0.5000 0.2500 1 Ac Ac2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005652131
Ac6Pm5Y2
data_[Ac12Pm10Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [11.4210] _cell_length_b [23.9874] _cell_length_c [3.7652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ac6Pm5Y2] _chemical_formula_sum '[Ac12 Pm10 Y4]' _cell_volume [1031.5081] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0204 0.1127 0.0000 1 Ac Ac1 4 0.1455 0.3854 0.0000 1 Ac Ac2 4 0.1661 0.6332 0.5000 1 Pm Pm3 4 0.0850 0.2497 0.5000 1 Pm Pm4 4 0.1640 0.9961 0.5000 1 Pm Pm5 2 0.0000 0.5000 0.5000 1 Y Y6 4 0.1651 0.7667 0.0000 1 ]
ALEX_PBE
agm005002149
LiMgAlAg2
data_[Li2Mg2Al2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2266] _cell_length_b [4.1155] _cell_length_c [6.7444] _cell_angle_alpha [90.0000] _cell_angle_beta [94.4733] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiMgAlAg2] _chemical_formula_sum '[Li2 Mg2 Al2 Ag4]' _cell_volume [172.3060] _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 0.3362 0.2500 0.4425 1 Mg Mg1 2 0.2435 0.7500 0.7365 1 Al Al2 2 0.1645 0.2500 0.0501 1 Ag Ag3 2 0.0587 0.7500 0.3299 1 Ag Ag4 2 0.4625 0.7500 0.1536 1 ]
ALEX_PBE
agm003427940
Pm2Cu3Sn
data_[Pm16Cu24Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.6619] _cell_length_b [8.9615] _cell_length_c [15.2916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Pm2Cu3Sn] _chemical_formula_sum '[Pm16 Cu24 Sn8]' _cell_volume [1049.9471] _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 [ Pm Pm0 8 0.2319 0.0000 0.0000 1 Pm Pm1 8 0.2500 0.2500 0.2500 1 Cu Cu2 16 0.0000 0.2429 0.0814 1 Cu Cu3 8 0.0000 0.0000 0.1629 1 Sn Sn4 8 0.0000 0.0000 0.3365 1 ]
ALEX_PBE
agm003587016
Zr3ScAl8
data_[Zr9Sc3Al24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.3306] _cell_length_b [5.3306] _cell_length_c [26.0878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Zr3ScAl8] _chemical_formula_sum '[Zr9 Sc3 Al24]' _cell_volume [641.9755] _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 [ Zr Zr0 3 0.0000 0.0000 0.0002 1 Zr Zr1 3 0.0000 0.0000 0.3751 1 Zr Zr2 3 0.0000 0.0000 0.4996 1 Sc Sc3 3 0.0000 0.0000 0.8754 1 Al Al4 9 0.0000 0.5000 0.9378 1 Al Al5 9 0.1669 0.3339 0.7705 1 Al Al6 3 0.0000 0.0000 0.1875 1 Al Al7 3 0.0000 0.0000 0.6874 1 ]
ALEX_PBE
agm003464471
La4PmAu2
data_[La12Pm3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7349] _cell_length_b [4.7349] _cell_length_c [36.4224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La4PmAu2] _chemical_formula_sum '[La12 Pm3 Au6]' _cell_volume [707.1756] _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 6 0.0000 0.0000 0.1092 1 La La1 6 0.0000 0.0000 0.3008 1 Pm Pm2 3 -0.0000 -0.0000 0.5000 1 Au Au3 6 0.0000 0.0000 0.4037 1 ]
ALEX_SCAN
agm002838517
MnCo2H
data_[Mn4Co8H4] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.5444] _cell_length_b [5.5444] _cell_length_c [4.4658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MnCo2H] _chemical_formula_sum '[Mn4 Co8 H4]' _cell_volume [137.2790] _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 Co Co1 8 0.1534 0.7500 0.1250 1 H H2 4 0.0000 0.0000 0.0000 1 ]