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8.78k
ALEX_SCAN
agm002317810
Dy4SiTe3
data_[Dy8Si2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.9870] _cell_length_b [5.9870] _cell_length_c [12.0700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy4SiTe3] _chemical_formula_sum '[Dy8 Si2 Te6]' _cell_volume [432.6382] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.2308 1 Dy Dy1 4 0.0000 0.5000 0.0000 1 Si Si2 2 0.0000 0.0000 0.0000 1 Te Te3 4 0.0000 0.5000 0.2500 1 Te Te4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002092183
LiCaNi
data_[Li4Ca4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.2470] _cell_length_b [5.5890] _cell_length_c [7.6404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LiCaNi] _chemical_formula_sum '[Li4 Ca4 Ni4]' _cell_volume [224.0602] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2436 0.5000 0.4289 1 Ca Ca1 2 0.0000 0.0000 0.5586 1 Ca Ca2 2 0.0000 0.5000 0.8193 1 Ni Ni3 4 0.0000 0.2222 0.1859 1 ]
ALEX_PBE
agm001053012
PmPPd
data_[Pm4P4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7770] _cell_length_b [6.5138] _cell_length_c [7.3247] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3057] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [PmPPd] _chemical_formula_sum '[Pm4 P4 Pd4]' _cell_volume [242.6730] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2187 0.6655 0.4021 1 P P1 4 0.3271 0.0779 0.2622 1 Pd Pd2 4 0.2575 0.1157 0.5668 1 ]
QE_TB
JQE-334192
Cd2In
data_[Cd2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.3937] _cell_length_b [4.4157] _cell_length_c [5.5196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Cd2In] _chemical_formula_sum '[Cd2 In1]' _cell_volume [131.4581] _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 [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.4000 0.0000 0.0000 1 In In2 1 0.0000 0.0000 0.4000 1 ]
ALEX_PBE
agm004200690
Be2InMo
data_[Be6In3Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8822] _cell_length_b [2.8822] _cell_length_c [25.0323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Be2InMo] _chemical_formula_sum '[Be6 In3 Mo3]' _cell_volume [180.0836] _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 [ Be Be0 6 0.0000 0.0000 0.7555 1 In In1 3 0.0000 0.0000 0.0000 1 Mo Mo2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm006118188
Cs5TlCl8
data_[Cs10Tl2Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [10.1830] _cell_length_b [10.1830] _cell_length_c [11.2482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Cs5TlCl8] _chemical_formula_sum '[Cs10 Tl2 Cl16]' _cell_volume [1166.3599] _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 8 0.1360 0.7767 0.6295 1 Cs Cs1 2 0.0000 0.5000 0.2500 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 Cl Cl3 8 0.0479 0.7673 0.9391 1 Cl Cl4 8 0.0985 0.8120 0.3223 1 ]
ALEX_PBE
agm003440970
Rb2PaS4
data_[Rb4Pa2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pa 1.5000 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [8.1433] _cell_length_b [13.7226] _cell_length_c [4.2419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Rb2PaS4] _chemical_formula_sum '[Rb4 Pa2 S8]' _cell_volume [474.0261] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0624 0.6789 0.5000 1 Pa Pa1 2 0.0000 0.0000 0.0000 1 S S2 4 0.1238 0.1700 0.0000 1 S S3 4 0.1955 0.9536 0.5000 1 ]
ALEX_PBE
agm005962554
Sc(MnGa)3
data_[Sc8Mn24Ga24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2827] _cell_length_b [11.2827] _cell_length_c [11.2827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc(MnGa)3] _chemical_formula_sum '[Sc8 Mn24 Ga24]' _cell_volume [1436.2856] _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 [ Sc Sc0 8 0.2500 0.2500 0.2500 1 Mn Mn1 24 0.0000 0.0000 0.3632 1 Ga Ga2 24 0.0000 0.0000 0.1613 1 ]
ALEX_PBE
agm001359236
HfZrCoNi
data_[Hf4Zr4Co4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3613] _cell_length_b [6.3613] _cell_length_c [6.3613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfZrCoNi] _chemical_formula_sum '[Hf4 Zr4 Co4 Ni4]' _cell_volume [257.4123] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.0000 0.0000 0.5000 1 ]
JARVIS-DFT
JVASP-157380
Mg2TlZn
data_[Mg8Tl4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9676] _cell_length_b [6.9676] _cell_length_c [6.9676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2TlZn] _chemical_formula_sum '[Mg8 Tl4 Zn4]' _cell_volume [338.2529] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002054406
RbTlAsCl
data_[Rb2Tl2As2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1034] _cell_length_b [4.0046] _cell_length_c [16.1545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [RbTlAsCl] _chemical_formula_sum '[Rb2 Tl2 As2 Cl2]' _cell_volume [265.4599] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.5000 0.0000 0.3244 1 Tl Tl1 2 0.0000 0.0000 0.0839 1 As As2 2 0.5000 0.0000 0.6219 1 Cl Cl3 2 0.0000 0.0000 0.9067 1 ]
ALEX_PBE
agm002300226
YbClO
data_[Yb4Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4795] _cell_length_b [4.0315] _cell_length_c [9.7990] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1399] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YbClO] _chemical_formula_sum '[Yb4 Cl4 O4]' _cell_volume [249.2708] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.1901 0.0000 0.3428 1 Cl Cl1 4 0.2151 0.0000 0.8119 1 O O2 4 0.0612 0.5000 0.4422 1 ]
OQMD
1441530
Mg(CuS)2
data_[Mg1Cu2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7929] _cell_length_b [3.7929] _cell_length_c [6.2577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg(CuS)2] _chemical_formula_sum '[Mg1 Cu2 S2]' _cell_volume [77.9625] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.3333 0.6667 0.3860 1 S S2 2 0.3333 0.6667 0.7673 1 ]
ALEX_PBE
agm005519171
NiP3
data_[Ni4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4007] _cell_length_b [9.6515] _cell_length_c [5.3968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NiP3] _chemical_formula_sum '[Ni4 P12]' _cell_volume [281.3078] _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 0.0755 0.2500 0.4823 1 P P1 8 0.2167 0.1321 0.1346 1 P P2 4 0.0365 0.7500 0.1263 1 ]
ALEX_PBE
agm003566948
Ce5SiGe3
data_[Ce10Si2Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.0458] _cell_length_b [9.0458] _cell_length_c [6.1900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ce5SiGe3] _chemical_formula_sum '[Ce10 Si2 Ge6]' _cell_volume [438.6484] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.2705 0.7500 1 Ce Ce1 4 0.3333 0.6667 0.5000 1 Si Si2 2 0.0000 0.0000 0.0000 1 Ge Ge3 6 0.0000 0.3779 0.2500 1 ]
OQMD
743702
AlZnRe2
data_[Al4Zn4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1249] _cell_length_b [6.1249] _cell_length_c [6.1249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlZnRe2] _chemical_formula_sum '[Al4 Zn4 Re8]' _cell_volume [229.7749] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.0000 0.0000 0.5000 1 Re Re3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003901108
KAgOs
data_[K1Ag1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.8221] _cell_length_b [2.8221] _cell_length_c [8.3207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [KAgOs] _chemical_formula_sum '[K1 Ag1 Os1]' _cell_volume [57.3914] _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 0.6667 0.3333 0.3415 1 Ag Ag1 1 0.0000 0.0000 0.9763 1 Os Os2 1 0.3333 0.6667 0.6822 1 ]
ALEX_SCAN
agm002937562
Zr2Ni2Ag
data_[Zr4Ni4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2870] _cell_length_b [3.2870] _cell_length_c [15.7993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr2Ni2Ag] _chemical_formula_sum '[Zr4 Ni4 Ag2]' _cell_volume [170.7047] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.3784 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004565091
Rb2Tc(BrF2)2
data_[Rb4Tc2Br4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tc 1.9000 1.3500 0.7417 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2106] _cell_length_b [6.3294] _cell_length_c [5.4026] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0940] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Tc(BrF2)2] _chemical_formula_sum '[Rb4 Tc2 Br4 F8]' _cell_volume [451.4342] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1293 0.5000 0.1266 1 Tc Tc1 2 0.0000 0.0000 0.5000 1 Br Br2 4 0.1815 0.0000 0.3539 1 F F3 8 0.0376 0.2269 0.7358 1 ]
ALEX_PBE
agm001073878
Li(AgI2)2
data_[Li2Ag4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.6123] _cell_length_b [5.6123] _cell_length_c [15.8271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li(AgI2)2] _chemical_formula_sum '[Li2 Ag4 I8]' _cell_volume [498.5112] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.0000 0.4112 1 I I2 4 0.0000 0.0000 0.2409 1 I I3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003011212
Sn2RuPb2
data_[Sn4Ru2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0181] _cell_length_b [7.0181] _cell_length_c [5.2995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sn2RuPb2] _chemical_formula_sum '[Sn4 Ru2 Pb4]' _cell_volume [261.0217] _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 [ Sn Sn0 4 0.1546 0.3454 0.0000 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.1721 0.6721 0.5000 1 ]
ALEX_PBE
agm005052401
UCuSnS4
data_[U2Cu2Sn2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.4572] _cell_length_b [5.9019] _cell_length_c [8.1489] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1378] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [UCuSnS4] _chemical_formula_sum '[U2 Cu2 Sn2 S8]' _cell_volume [295.1241] _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 [ U U0 2 0.2389 0.2500 0.0509 1 Cu Cu1 2 0.2372 0.7500 0.8330 1 Sn Sn2 2 0.2871 0.2500 0.5445 1 S S3 4 0.0278 0.5125 0.2209 1 S S4 2 0.4301 0.7500 0.6359 1 S S5 2 0.4523 0.7500 0.1076 1 ]
ALEX_PBE
agm003515789
Mg2AlAg8
data_[Mg4Al2Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [C2/m] _cell_length_a [7.5157] _cell_length_b [13.1696] _cell_length_c [5.0091] _cell_angle_alpha [90.0000] _cell_angle_beta [123.8282] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg2AlAg8] _chemical_formula_sum '[Mg4 Al2 Ag16]' _cell_volume [411.8603] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.3038 0.5000 1 Al Al1 2 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.2196 0.1149 0.6292 1 Ag Ag3 4 0.0000 0.2044 0.0000 1 Ag Ag4 4 0.1046 0.5000 0.8207 1 ]
ALEX_PBE
agm002327592
Pu3AlCl3
data_[Pu3Al1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8217] _cell_length_b [5.8217] _cell_length_c [5.8217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Pu3AlCl3] _chemical_formula_sum '[Pu3 Al1 Cl3]' _cell_volume [197.3133] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 3 0.0000 0.0000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Cl Cl2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003349464
Tb2(DyHo2)3
data_[Tb4Dy6Ho12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6865] _cell_length_b [4.6865] _cell_length_c [32.9812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb2(DyHo2)3] _chemical_formula_sum '[Tb4 Dy6 Ho12]' _cell_volume [724.3605] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.4541 1 Dy Dy1 4 0.0000 0.0000 0.2006 1 Dy Dy2 2 0.0000 0.0000 0.0000 1 Ho Ho3 8 0.0000 0.5000 0.1214 1 Ho Ho4 4 0.0000 0.0000 0.3040 1 ]
ALEX_PBE
agm005416530
NiC4
data_[Ni2C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4200] _cell_length_b [3.4200] _cell_length_c [5.7161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NiC4] _chemical_formula_sum '[Ni2 C8]' _cell_volume [66.8567] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.3630 1 C C2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003666062
Tb4CdHg7
data_[Tb8Cd2Hg14] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0230] _cell_length_b [5.3764] _cell_length_c [10.8096] _cell_angle_alpha [90.0000] _cell_angle_beta [121.2047] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb4CdHg7] _chemical_formula_sum '[Tb8 Cd2 Hg14]' _cell_volume [647.3579] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0796 0.5000 0.7767 1 Tb Tb1 4 0.2366 0.5000 0.3189 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0746 0.0000 0.3439 1 Hg Hg4 4 0.1397 0.5000 0.5360 1 Hg Hg5 4 0.1965 0.0000 0.9176 1 Hg Hg6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003519751
Ta2FePd8
data_[Ta4Fe2Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9985] _cell_length_b [12.4346] _cell_length_c [4.6267] _cell_angle_alpha [90.0000] _cell_angle_beta [116.4136] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ta2FePd8] _chemical_formula_sum '[Ta4 Fe2 Pd16]' _cell_volume [360.6011] _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 0.3067 0.0000 1 Fe Fe1 2 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2129 0.1136 0.1296 1 Pd Pd3 4 0.0000 0.2088 0.5000 1 Pd Pd4 4 0.1115 0.5000 0.3099 1 ]
ALEX_SCAN
agm003915628
LaZnBr2
data_[La2Zn2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2950] _cell_length_b [4.2950] _cell_length_c [10.6012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LaZnBr2] _chemical_formula_sum '[La2 Zn2 Br4]' _cell_volume [195.5589] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Zn Zn1 2 0.0000 0.5000 0.2500 1 Br Br2 2 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm004891490
Nd2CrPO8
data_[Nd2Cr1P1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.3527] _cell_length_b [6.3527] _cell_length_c [4.9444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Nd2CrPO8] _chemical_formula_sum '[Nd2 Cr1 P1 O8]' _cell_volume [172.8048] _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 2 0.3333 0.6667 0.2204 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1243 0.2486 0.2090 1 O O4 2 0.3333 0.6667 0.7164 1 ]
ALEX_PBE
agm003878693
ScBeIn2
data_[Sc2Be2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2265] _cell_length_b [4.2265] _cell_length_c [8.9702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ScBeIn2] _chemical_formula_sum '[Sc2 Be2 In4]' _cell_volume [160.2361] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Be Be1 2 0.0000 0.0000 0.5000 1 In In2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001567466
HfV2SiAs
data_[Hf1V2Si1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7769] _cell_length_b [4.7769] _cell_length_c [4.8977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfV2SiAs] _chemical_formula_sum '[Hf1 V2 Si1 As1]' _cell_volume [111.7603] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.0000 1 V V1 2 0.0000 0.5000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 As As3 1 0.0000 0.0000 0.5000 1 ]
OQMD
415111
Hf2BiOs
data_[Hf8Bi4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8897] _cell_length_b [6.8897] _cell_length_c [6.8897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Hf2BiOs] _chemical_formula_sum '[Hf8 Bi4 Os4]' _cell_volume [327.0412] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005943374
Sc3Al3Zn
data_[Sc6Al6Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2828] _cell_length_b [4.3723] _cell_length_c [18.7534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Sc3Al3Zn] _chemical_formula_sum '[Sc6 Al6 Zn2]' _cell_volume [269.1759] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.1989 1 Sc Sc1 2 0.0000 0.0000 0.7996 1 Sc Sc2 2 0.0000 0.5000 0.0002 1 Al Al3 2 0.0000 0.0000 0.3578 1 Al Al4 2 0.0000 0.0000 0.6408 1 Al Al5 2 0.0000 0.5000 0.4341 1 Zn Zn6 2 0.0000 0.5000 0.5685 1 ]
ALEX_PBE
agm006019312
Ho3ThIr8
data_[Ho3Th1Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.3880] _cell_length_b [5.3880] _cell_length_c [8.7393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Ho3ThIr8] _chemical_formula_sum '[Ho3 Th1 Ir8]' _cell_volume [219.7158] _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 [ Ho Ho0 1 0.0000 0.0000 0.9390 1 Ho Ho1 1 0.6667 0.3333 0.0647 1 Ho Ho2 1 0.6667 0.3333 0.4255 1 Th Th3 1 0.0000 0.0000 0.5707 1 Ir Ir4 3 0.1635 0.3269 0.2483 1 Ir Ir5 3 0.5036 0.0072 0.7520 1 Ir Ir6 1 0.3333 0.6667 0.0004 1 Ir Ir7 1 0.3333 0.6667 0.4988 1 ]
ALEX_PBE
agm004138815
Co2SbIr
data_[Co6Sb3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9153] _cell_length_b [2.9153] _cell_length_c [24.1949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Co2SbIr] _chemical_formula_sum '[Co6 Sb3 Ir3]' _cell_volume [178.0819] _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 [ Co Co0 6 0.0000 0.0000 0.2508 1 Sb Sb1 3 0.0000 0.0000 0.5000 1 Ir Ir2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm005147959
Tb5NdDyTm2
data_[Tb20Nd4Dy4Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6047] _cell_length_b [19.8905] _cell_length_c [10.5206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Tb5NdDyTm2] _chemical_formula_sum '[Tb20 Nd4 Dy4 Tm8]' _cell_volume [1172.8437] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0174 0.0236 1 Tb Tb1 4 0.0000 0.2808 0.3128 1 Tb Tb2 4 0.0000 0.2984 0.7087 1 Tb Tb3 4 0.0000 0.3879 0.0236 1 Tb Tb4 4 0.0000 0.4783 0.7378 1 Nd Nd5 4 0.0000 0.4152 0.4506 1 Dy Dy6 4 0.0000 0.1992 0.0124 1 Tm Tm7 4 0.0000 0.1114 0.7354 1 Tm Tm8 4 0.0000 0.1142 0.3189 1 ]
ALEX_PBE
agm001982752
Tc2PdN
data_[Tc6Pd3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0995] _cell_length_b [3.0995] _cell_length_c [21.3670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tc2PdN] _chemical_formula_sum '[Tc6 Pd3 N3]' _cell_volume [177.7679] _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 [ Tc Tc0 6 0.0000 0.0000 0.8800 1 Pd Pd1 3 0.0000 0.0000 0.0000 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005813855
CoPdI4
data_[Co1Pd1I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9326] _cell_length_b [4.0415] _cell_length_c [7.1022] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0131] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CoPdI4] _chemical_formula_sum '[Co1 Pd1 I4]' _cell_volume [198.8685] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 Pd Pd1 1 0.5000 0.5000 0.0000 1 I I2 2 0.1717 0.5000 0.2164 1 I I3 2 0.3144 0.0000 0.7848 1 ]
ALEX_PBE
agm005820749
Sr2InHg16
data_[Sr6In3Hg48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [10.1504] _cell_length_b [10.1504] _cell_length_c [17.6144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Sr2InHg16] _chemical_formula_sum '[Sr6 In3 Hg48]' _cell_volume [1571.6741] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.3210 1 Sr Sr1 3 0.0000 0.0000 0.6407 1 In In2 3 0.0000 0.0000 0.9418 1 Hg Hg3 18 0.0014 0.3067 0.0023 1 Hg Hg4 9 0.0371 0.5185 0.8660 1 Hg Hg5 9 0.0926 0.5463 0.1405 1 Hg Hg6 9 0.0939 0.5469 0.4828 1 Hg Hg7 3 0.0000 0.0000 0.1152 1 ]
ALEX_PBE
agm004669677
Na3Cu(NiH4)2
data_[Na3Cu1Ni2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.8711] _cell_length_b [4.8711] _cell_length_c [6.5200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Na3Cu(NiH4)2] _chemical_formula_sum '[Na3 Cu1 Ni2 H8]' _cell_volume [133.9783] _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 0.3333 0.6667 0.6533 1 Na Na1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Ni Ni3 2 0.3333 0.6667 0.2104 1 H H4 6 0.1680 0.3360 0.3408 1 H H5 2 0.3333 0.6667 0.9743 1 ]
QE_TB
JQE-404942
CsTe2
data_[Cs1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1070] _cell_length_b [5.1108] _cell_length_c [6.0546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CsTe2] _chemical_formula_sum '[Cs1 Te2]' _cell_volume [127.0852] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Te Te1 2 0.0000 0.0000 0.2143 1 ]
ALEX_PBE
agm005500226
Be3Zn
data_[Be6Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.2866] _cell_length_b [4.2866] _cell_length_c [4.2866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Be3Zn] _chemical_formula_sum '[Be6 Zn2]' _cell_volume [78.7651] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 6 0.0000 0.2500 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003363360
Dy5(TmPd2)2
data_[Dy10Tm4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [23.0277] _cell_length_b [3.7236] _cell_length_c [7.1934] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7814] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy5(TmPd2)2] _chemical_formula_sum '[Dy10 Tm4 Pd8]' _cell_volume [587.3423] _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 0.1209 0.0000 0.3797 1 Dy Dy1 4 0.1347 0.0000 0.8972 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Tm Tm3 4 0.2345 0.5000 0.2793 1 Pd Pd4 4 0.0046 0.0000 0.8061 1 Pd Pd5 4 0.0767 0.5000 0.0768 1 ]
ALEX_PBE
agm004083147
LiReCl2
data_[Li4Re4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0658] _cell_length_b [7.0658] _cell_length_c [7.0658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiReCl2] _chemical_formula_sum '[Li4 Re4 Cl8]' _cell_volume [352.7685] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Re Re1 4 0.2500 0.2500 0.7500 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 Cl Cl3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001761747
HgMoP2O
data_[Hg1Mo1P2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8811] _cell_length_b [4.8811] _cell_length_c [3.8331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HgMoP2O] _chemical_formula_sum '[Hg1 Mo1 P2 O1]' _cell_volume [91.3258] _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 Mo Mo1 1 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004787469
LaY(AgSe2)2
data_[La2Y2Ag4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [7.0304] _cell_length_b [7.1189] _cell_length_c [8.7631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [23] _chemical_formula_structural [LaY(AgSe2)2] _chemical_formula_sum '[La2 Y2 Ag4 Se8]' _cell_volume [438.5862] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Y Y1 2 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.5000 0.1628 1 Se Se3 8 0.2266 0.7528 0.6619 1 ]
ALEX_PBE
agm001523172
ScCr2ClO
data_[Sc1Cr2Cl1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1611] _cell_length_b [4.1611] _cell_length_c [5.0540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScCr2ClO] _chemical_formula_sum '[Sc1 Cr2 Cl1 O1]' _cell_volume [87.5081] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004377365
ZnTc2Sb
data_[Zn2Tc4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.5646] _cell_length_b [8.5222] _cell_length_c [2.9560] _cell_angle_alpha [90.0000] _cell_angle_beta [115.5876] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZnTc2Sb] _chemical_formula_sum '[Zn2 Tc4 Sb2]' _cell_volume [126.4331] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.2500 0.2500 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004631650
LaY2(Ho2Er)3
data_[La2Y4Ho12Er6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1436] _cell_length_b [10.6328] _cell_length_c [11.7671] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9854] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaY2(Ho2Er)3] _chemical_formula_sum '[La2 Y4 Ho12 Er6]' _cell_volume [757.0230] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.3334 0.0000 1 Ho Ho2 8 0.2476 0.3330 0.7457 1 Ho Ho3 4 0.2488 0.0000 0.7457 1 Er Er4 4 0.0000 0.1670 0.5000 1 Er Er5 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003175165
Mg2TlCd
data_[Mg6Tl3Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3496] _cell_length_b [3.3496] _cell_length_c [28.1369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mg2TlCd] _chemical_formula_sum '[Mg6 Tl3 Cd3]' _cell_volume [273.3986] _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 [ Mg Mg0 6 0.0000 0.0000 0.7479 1 Tl Tl1 3 -0.0000 -0.0000 0.5000 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003299887
TbPb7
data_[Tb4Pb28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.9173] _cell_length_b [9.9173] _cell_length_c [9.9173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbPb7] _chemical_formula_sum '[Tb4 Pb28]' _cell_volume [975.4021] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Pb Pb1 24 0.0000 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003460113
Pm4MgRh2
data_[Pm16Mg4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [10.0951] _cell_length_b [11.0584] _cell_length_c [7.9826] _cell_angle_alpha [90.0000] _cell_angle_beta [112.9088] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Pm4MgRh2] _chemical_formula_sum '[Pm16 Mg4 Rh8]' _cell_volume [820.8560] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1009 0.2508 0.2332 1 Pm Pm1 4 0.1249 0.2476 0.7342 1 Pm Pm2 4 0.3362 0.4974 0.0833 1 Pm Pm3 4 0.4127 0.0342 0.3729 1 Mg Mg4 4 0.1177 0.0084 0.9793 1 Rh Rh5 4 0.1221 0.4971 0.7255 1 Rh Rh6 4 0.4081 0.3070 0.3690 1 ]
ALEX_PBE
agm004636396
Rb3La(TmSe3)2
data_[Rb6La2Tm4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4217] _cell_length_b [12.8561] _cell_length_c [8.3712] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2286] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3La(TmSe3)2] _chemical_formula_sum '[Rb6 La2 Tm4 Se12]' _cell_volume [762.8887] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1641 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 La La2 2 0.0000 0.0000 0.0000 1 Tm Tm3 4 0.0000 0.3330 0.0000 1 Se Se4 8 0.2394 0.1739 0.1960 1 Se Se5 4 0.2173 0.5000 0.1952 1 ]
ALEX_PBE
agm003347256
Pm6Pr2Ho3
data_[Pm12Pr4Ho6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8023] _cell_length_b [4.8023] _cell_length_c [34.0630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm6Pr2Ho3] _chemical_formula_sum '[Pm12 Pr4 Ho6]' _cell_volume [785.5579] _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 8 0.0000 0.5000 0.1224 1 Pm Pm1 4 0.0000 0.0000 0.3003 1 Pr Pr2 4 0.0000 0.0000 0.4543 1 Ho Ho3 4 0.0000 0.0000 0.1993 1 Ho Ho4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004822327
LiSm2PaSe4
data_[Li1Sm2Pa1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0643] _cell_length_b [4.0673] _cell_length_c [7.1654] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9717] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiSm2PaSe4] _chemical_formula_sum '[Li1 Sm2 Pa1 Se4]' _cell_volume [194.6986] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Sm Sm1 1 0.5000 0.0000 0.5000 1 Sm Sm2 1 0.5000 0.5000 0.0000 1 Pa Pa3 1 0.0000 0.5000 0.5000 1 Se Se4 2 0.2349 0.5000 0.2403 1 Se Se5 2 0.2383 0.0000 0.7552 1 ]
ALEX_PBE
agm003594820
Ce(ThCo)4
data_[Ce2Th8Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [8.4406] _cell_length_b [8.4406] _cell_length_c [5.7434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [86] _chemical_formula_structural [Ce(ThCo)4] _chemical_formula_sum '[Ce2 Th8 Co8]' _cell_volume [409.1870] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Th Th1 8 0.0830 0.3050 0.5759 1 Co Co2 8 0.1250 0.2785 0.0914 1 ]
OQMD
735584
LiCo2Ag
data_[Li4Co8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8695] _cell_length_b [5.8695] _cell_length_c [5.8695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCo2Ag] _chemical_formula_sum '[Li4 Co8 Ag4]' _cell_volume [202.2069] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm002638685
Zr2CuB
data_[Zr8Cu4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2180] _cell_length_b [6.2180] _cell_length_c [6.2180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zr2CuB] _chemical_formula_sum '[Zr8 Cu4 B4]' _cell_volume [240.4047] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 B B2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006003393
V8CrFe3
data_[V16Cr2Fe6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5585] _cell_length_b [5.5585] _cell_length_c [11.1024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V8CrFe3] _chemical_formula_sum '[V16 Cr2 Fe6]' _cell_volume [343.0292] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 16 0.2495 0.2495 0.3747 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.0000 0.5000 0.2500 1 Fe Fe3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005768519
PmScHg6
data_[Pm1Sc1Hg6] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6837] _cell_length_b [4.6837] _cell_length_c [8.7679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmScHg6] _chemical_formula_sum '[Pm1 Sc1 Hg6]' _cell_volume [192.3427] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.5000 0.2624 1 Hg Hg3 1 0.5000 0.5000 0.0000 1 Hg Hg4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004956613
CdAg2PbF6
data_[Cd2Ag4Pb2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.0862] _cell_length_b [6.2688] _cell_length_c [10.6700] _cell_angle_alpha [90.0000] _cell_angle_beta [124.0595] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CdAg2PbF6] _chemical_formula_sum '[Cd2 Ag4 Pb2 F12]' _cell_volume [337.2573] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2296 0.5663 0.2491 1 Pb Pb2 2 0.5000 0.0000 0.5000 1 F F3 4 0.0945 0.6979 0.9234 1 F F4 4 0.2268 0.1792 0.9247 1 F F5 4 0.3745 0.5767 0.7377 1 ]
ALEX_PBE
agm003924834
CrCo2Pb
data_[Cr2Co4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.2266] _cell_length_b [2.9521] _cell_length_c [4.9650] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9541] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrCo2Pb] _chemical_formula_sum '[Cr2 Co4 Pb2]' _cell_volume [118.3835] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.5000 1 Co Co1 4 0.2374 0.5000 0.6925 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001678875
SrAs2PbSe
data_[Sr1As2Pb1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5122] _cell_length_b [5.5122] _cell_length_c [5.6900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrAs2PbSe] _chemical_formula_sum '[Sr1 As2 Pb1 Se1]' _cell_volume [172.8854] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 As As1 2 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002183433
ScS
data_[Sc2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5566] _cell_length_b [3.5566] _cell_length_c [6.3455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ScS] _chemical_formula_sum '[Sc2 S2]' _cell_volume [69.5124] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 S S1 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm003715001
CrCuSe3
data_[Cr3Cu3Se9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.0721] _cell_length_b [7.0721] _cell_length_c [8.9182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CrCuSe3] _chemical_formula_sum '[Cr3 Cu3 Se9]' _cell_volume [386.2785] _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 [ Cr Cr0 3 0.0000 0.0000 0.7799 1 Cu Cu1 3 0.0000 0.0000 0.1258 1 Se Se2 9 0.1701 0.3402 0.6565 1 ]
ALEX_PBE
agm005825043
Ce2Cu3Ge
data_[Ce16Cu24Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.0206] _cell_length_b [8.7727] _cell_length_c [15.1353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Ce2Cu3Ge] _chemical_formula_sum '[Ce16 Cu24 Ge8]' _cell_volume [932.1803] _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 [ Ce Ce0 8 0.2307 0.0000 0.5000 1 Ce Ce1 8 0.2500 0.2500 0.2500 1 Cu Cu2 16 0.0000 0.2465 0.0831 1 Cu Cu3 8 0.0000 0.0000 0.3329 1 Ge Ge4 8 0.0000 0.0000 0.1647 1 ]
ALEX_SCAN
agm003257808
Ba4Zn3
data_[Ba8Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0424] _cell_length_b [4.0424] _cell_length_c [31.6945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba4Zn3] _chemical_formula_sum '[Ba8 Zn6]' _cell_volume [517.9098] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1724 1 Ba Ba1 4 0.0000 0.0000 0.4405 1 Zn Zn2 4 0.0000 0.0000 0.2723 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002815328
Zr2CrCl
data_[Zr8Cr4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.5745] _cell_length_b [5.5745] _cell_length_c [12.3955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zr2CrCl] _chemical_formula_sum '[Zr8 Cr4 Cl4]' _cell_volume [385.1866] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2015 0.2500 0.1250 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004593456
CaAs2P2Pd7
data_[Ca2As4P4Pd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9599] _cell_length_b [7.1181] _cell_length_c [10.8315] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaAs2P2Pd7] _chemical_formula_sum '[Ca2 As4 P4 Pd14]' _cell_volume [444.5206] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 As As1 4 0.1493 0.0000 0.3409 1 P P2 4 0.0024 0.5000 0.7809 1 Pd Pd3 8 0.1821 0.2062 0.7897 1 Pd Pd4 4 0.2331 0.0000 0.5758 1 Pd Pd5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001352213
LaDyAgPd
data_[La4Dy4Ag4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3349] _cell_length_b [7.3349] _cell_length_c [7.3349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaDyAgPd] _chemical_formula_sum '[La4 Dy4 Ag4 Pd4]' _cell_volume [394.6202] _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 0.2500 0.2500 0.7500 1 Dy Dy1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
OQMD
864244
PrHfCu
data_[Pr4Hf4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6036] _cell_length_b [6.6036] _cell_length_c [6.6036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrHfCu] _chemical_formula_sum '[Pr4 Hf4 Cu4]' _cell_volume [287.9638] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001365147
SmEuGaPb
data_[Sm4Eu4Ga4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Eu 1.2000 1.8500 1.1985 Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6743] _cell_length_b [7.6743] _cell_length_c [7.6743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmEuGaPb] _chemical_formula_sum '[Sm4 Eu4 Ga4 Pb4]' _cell_volume [451.9739] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Eu Eu1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005125181
LaHoP2
data_[La3Ho3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0606] _cell_length_b [4.0606] _cell_length_c [21.1570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaHoP2] _chemical_formula_sum '[La3 Ho3 P6]' _cell_volume [302.1126] _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 0.5025 1 Ho Ho1 3 0.0000 0.0000 0.3315 1 P P2 3 0.0000 0.0000 0.7439 1 P P3 3 0.0000 0.0000 0.9220 1 ]
ALEX_PBE
agm004486128
Rb2NiPF6
data_[Rb4Ni2P2F12] 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 P 2.1900 1.0000 0.5500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.7026] _cell_length_b [5.7026] _cell_length_c [10.3825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2NiPF6] _chemical_formula_sum '[Rb4 Ni2 P2 F12]' _cell_volume [337.6281] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.0000 0.5000 1 F F3 8 0.2407 0.2407 0.5000 1 F F4 4 0.0000 0.0000 0.1881 1 ]
ALEX_PBE
agm001817973
Cd3Au5Br12
data_[Cd24Au40Br96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.5301] _cell_length_b [17.5301] _cell_length_c [17.5301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Cd3Au5Br12] _chemical_formula_sum '[Cd24 Au40 Br96]' _cell_volume [5387.0866] _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 [ Cd Cd0 24 0.0000 0.2500 0.1250 1 Au Au1 24 0.0000 0.2500 0.3750 1 Au Au2 16 0.0000 0.0000 0.0000 1 Br Br3 96 0.0002 0.0082 0.6556 1 ]
ALEX_PBE
agm005917497
Pm3HgPd12
data_[Pm3Hg1Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1562] _cell_length_b [4.1562] _cell_length_c [16.6203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm3HgPd12] _chemical_formula_sum '[Pm3 Hg1 Pd12]' _cell_volume [287.0984] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.2450 1 Pm Pm1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.5000 0.1201 1 Pd Pd4 4 0.0000 0.5000 0.3735 1 Pd Pd5 2 0.5000 0.5000 0.2475 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 Pd Pd7 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002896017
Tc2TeRh
data_[Tc8Te4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7631] _cell_length_b [5.7631] _cell_length_c [11.3857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Tc2TeRh] _chemical_formula_sum '[Tc8 Te4 Rh4]' _cell_volume [378.1607] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 8 0.2170 0.2500 0.6250 1 Te Te1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003284934
Hg2PbAu
data_[Hg4Pb2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.9040] _cell_length_b [3.6673] _cell_length_c [5.9822] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7234] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Hg2PbAu] _chemical_formula_sum '[Hg4 Pb2 Au2]' _cell_volume [188.9261] _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 [ Hg Hg0 2 0.2445 0.5000 0.2178 1 Hg Hg1 2 0.4929 0.5000 0.9837 1 Pb Pb2 2 0.0103 0.5000 0.5251 1 Au Au3 2 0.2523 0.0000 0.7735 1 ]
ALEX_PBE
agm004714837
La8Ga3CuBr4
data_[La24Ga9Cu3Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8453] _cell_length_b [8.8453] _cell_length_c [21.5733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8Ga3CuBr4] _chemical_formula_sum '[La24 Ga9 Cu3 Br12]' _cell_volume [1461.7493] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0005 0.5003 0.7439 1 La La1 6 0.0000 0.0000 0.2546 1 Ga Ga2 9 0.0000 0.5000 0.0000 1 Cu Cu3 3 0.0000 0.0000 0.0000 1 Br Br4 9 -0.0000 0.5000 0.5000 1 Br Br5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN
agm002443736
TlCd3Ir
data_[Tl1Cd3Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1950] _cell_length_b [5.1950] _cell_length_c [5.1950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlCd3Ir] _chemical_formula_sum '[Tl1 Cd3 Ir1]' _cell_volume [140.1997] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1 Cd Cd1 3 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002645741
BeCrP2
data_[Be4Cr4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7187] _cell_length_b [5.7187] _cell_length_c [5.7187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BeCrP2] _chemical_formula_sum '[Be4 Cr4 P8]' _cell_volume [187.0220] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 P P2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1552325
Eu2GaPdRh
data_[Eu4Ga2Pd2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.2278] _cell_length_b [8.8876] _cell_length_c [5.7961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Eu2GaPdRh] _chemical_formula_sum '[Eu4 Ga2 Pd2 Rh2]' _cell_volume [217.7889] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.1976 0.4990 1 Ga Ga1 2 0.0000 0.0000 0.0116 1 Pd Pd2 2 0.0000 0.5000 0.2423 1 Rh Rh3 2 0.0000 0.5000 0.7481 1 ]
ALEX_PBE
agm003856223
Li2CuHg
data_[Li6Cu3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0214] _cell_length_b [3.0214] _cell_length_c [26.0660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2CuHg] _chemical_formula_sum '[Li6 Cu3 Hg3]' _cell_volume [206.0744] _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 0.2582 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
411265
DyY2Er
data_[Dy4Y8Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0073] _cell_length_b [8.0073] _cell_length_c [8.0073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyY2Er] _chemical_formula_sum '[Dy4 Y8 Er4]' _cell_volume [513.4002] _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 8 0.2500 0.2500 0.2500 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Er Er2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003506304
Y2CdAg6
data_[Y2Cd1Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2284] _cell_length_b [6.2284] _cell_length_c [5.7986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Y2CdAg6] _chemical_formula_sum '[Y2 Cd1 Ag6]' _cell_volume [194.8052] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.3333 0.6667 0.1567 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Ag Ag2 6 0.1838 0.3676 0.6714 1 ]
ALEX_PBE
agm004882859
PuBe2NiH8
data_[Pu3Be6Ni3H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.1357] _cell_length_b [4.1357] _cell_length_c [17.4629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [PuBe2NiH8] _chemical_formula_sum '[Pu3 Be6 Ni3 H24]' _cell_volume [258.6743] _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 [ Pu Pu0 3 -0.0000 0.0000 0.5000 1 Be Be1 6 0.0000 0.0000 0.2655 1 Ni Ni2 3 0.0000 0.0000 0.0000 1 H H3 18 0.0077 0.3544 0.2742 1 H H4 6 0.0000 0.0000 0.1788 1 ]
ALEX_PBE
agm004462882
AuN
data_[Au16N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.3855] _cell_length_b [6.8948] _cell_length_c [10.4952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [AuN] _chemical_formula_sum '[Au16 N16]' _cell_volume [462.0718] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Au Au0 16 0.0301 0.2500 0.7500 1 N N1 16 0.0000 0.0000 0.1408 1 ]
OQMD
1476378
Ba(P2C)2
data_[Ba8P32C16] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.6126] _cell_length_b [9.2392] _cell_length_c [15.9354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Ba(P2C)2] _chemical_formula_sum '[Ba8 P32 C16]' _cell_volume [973.5797] _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 [ Ba Ba0 8 0.0000 0.0000 0.0000 1 P P1 32 0.0051 0.1805 0.4304 1 C C2 16 0.0000 0.0000 0.3728 1 ]
ALEX_PBE
agm001916924
GdErMnAg
data_[Gd4Er4Mn4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1958] _cell_length_b [7.1958] _cell_length_c [7.1958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdErMnAg] _chemical_formula_sum '[Gd4 Er4 Mn4 Ag4]' _cell_volume [372.6018] _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 Er Er1 4 0.0000 0.0000 0.0000 1 Mn Mn2 4 0.2500 0.2500 0.7500 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005018168
LaTcP2Pt
data_[La2Tc2P4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0175] _cell_length_b [4.0175] _cell_length_c [11.5132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LaTcP2Pt] _chemical_formula_sum '[La2 Tc2 P4 Pt2]' _cell_volume [185.8252] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Tc Tc1 2 0.0000 0.5000 0.2500 1 P P2 4 0.0000 0.0000 0.3626 1 Pt Pt3 2 0.0000 0.5000 0.7500 1 ]
QE_TB
JQE-638395
NaMo
data_[Na2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.4389] _cell_length_b [3.7175] _cell_length_c [3.7175] _cell_angle_alpha [90.0000] _cell_angle_beta [125.2644] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [NaMo] _chemical_formula_sum '[Na2 Mo2]' _cell_volume [72.6545] _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 [ Na Na0 2 0.0000 0.0000 0.9800 1 Mo Mo1 2 0.2500 0.0000 0.7500 1 ]
ALEX_PBE
agm002815246
Zr2CoCl
data_[Zr8Co4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6820] _cell_length_b [5.6820] _cell_length_c [11.7919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zr2CoCl] _chemical_formula_sum '[Zr8 Co4 Cl4]' _cell_volume [380.6962] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2152 0.2500 0.1250 1 Co Co1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001073901
Ag2PtO4
data_[Ag4Pt2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1824] _cell_length_b [4.1824] _cell_length_c [11.0857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ag2PtO4] _chemical_formula_sum '[Ag4 Pt2 O8]' _cell_volume [193.9193] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.3625 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1707 1 O O3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006121426
Y5ThAs6
data_[Y10Th2As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1912] _cell_length_b [12.4423] _cell_length_c [7.1878] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5014] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y5ThAs6] _chemical_formula_sum '[Y10 Th2 As12]' _cell_volume [606.2378] _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 0.1662 0.5000 1 Y Y1 4 0.0000 0.3333 0.0000 1 Y Y2 2 0.0000 0.5000 0.5000 1 Th Th3 2 0.0000 0.0000 0.0000 1 As As4 8 0.2479 0.3319 0.7475 1 As As5 4 0.2476 0.5000 0.2511 1 ]
ALEX_PBE
agm004830826
Nd2DyPaS4
data_[Nd2Dy1Pa1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Pa 1.5000 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9023] _cell_length_b [3.9570] _cell_length_c [6.9139] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0569] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd2DyPaS4] _chemical_formula_sum '[Nd2 Dy1 Pa1 S4]' _cell_volume [178.4860] _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 0.5000 0.5000 1 Nd Nd1 1 0.5000 0.0000 0.5000 1 Dy Dy2 1 0.0000 0.0000 0.0000 1 Pa Pa3 1 0.5000 0.5000 0.0000 1 S S4 2 0.2452 0.5000 0.2354 1 S S5 2 0.2531 0.0000 0.7626 1 ]
ALEX_PBE
agm002629055
Zr3NbZn
data_[Zr3Nb1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9298] _cell_length_b [4.9298] _cell_length_c [4.9298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zr3NbZn] _chemical_formula_sum '[Zr3 Nb1 Zn1]' _cell_volume [119.8063] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.5000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001039728
NaGaI
data_[Na2Ga2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3053] _cell_length_b [4.3053] _cell_length_c [10.4010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NaGaI] _chemical_formula_sum '[Na2 Ga2 I2]' _cell_volume [192.7921] _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 0.5000 0.3538 1 Ga Ga1 2 0.0000 0.5000 0.9995 1 I I2 2 0.0000 0.5000 0.6734 1 ]
ALEX_PBE
agm006078801
Pu12SiGe5
data_[Pu24Si2Ge10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.3325] _cell_length_b [9.4489] _cell_length_c [9.6802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pu12SiGe5] _chemical_formula_sum '[Pu24 Si2 Ge10]' _cell_volume [853.6182] _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 8 0.0000 0.2669 0.3241 1 Pu Pu1 8 0.1870 0.2672 0.0000 1 Pu Pu2 8 0.1951 0.0000 0.2583 1 Si Si3 2 0.0000 0.0000 0.5000 1 Ge Ge4 4 0.0000 0.5000 0.1308 1 Ge Ge5 4 0.1363 0.5000 0.5000 1 Ge Ge6 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001845388
PmDyLu
data_[Pm2Dy2Lu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5508] _cell_length_b [3.5508] _cell_length_c [15.0786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PmDyLu] _chemical_formula_sum '[Pm2 Dy2 Lu2]' _cell_volume [190.1089] _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 0.0010 1 Dy Dy1 2 0.0000 0.0000 0.3310 1 Lu Lu2 2 0.0000 0.0000 0.6681 1 ]