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alldb_clean

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8.78k
OQMD
394312
RbBaMg2
data_[Rb4Ba4Mg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.8959] _cell_length_b [8.8959] _cell_length_c [8.8959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbBaMg2] _chemical_formula_sum '[Rb4 Ba4 Mg8]' _cell_volume [704.0056] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Ba Ba1 4 0.0000 0.0000 0.5000 1 Mg Mg2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002002127
NaEr2S
data_[Na3Er6S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6619] _cell_length_b [3.6619] _cell_length_c [30.5508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaEr2S] _chemical_formula_sum '[Na3 Er6 S3]' _cell_volume [354.7907] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.0000 1 Er Er1 6 0.0000 0.0000 0.1135 1 S S2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005118691
Hf2PaZn
data_[Hf6Pa3Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1779] _cell_length_b [3.1779] _cell_length_c [29.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Hf2PaZn] _chemical_formula_sum '[Hf6 Pa3 Zn3]' _cell_volume [258.9920] _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 [ Hf Hf0 3 0.0000 0.0000 0.7433 1 Hf Hf1 3 0.0000 0.0000 0.9232 1 Pa Pa2 3 0.0000 0.0000 0.5002 1 Zn Zn3 3 0.0000 0.0000 0.3333 1 ]
ALEX_PBE
agm003895834
Be2CoAs
data_[Be2Co1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5027] _cell_length_b [3.5027] _cell_length_c [3.3911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2CoAs] _chemical_formula_sum '[Be2 Co1 As1]' _cell_volume [41.6061] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.0000 1 Co Co1 1 0.5000 0.5000 0.5000 1 As As2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005765485
RbAsO3
data_[Rb12As12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.8406] _cell_length_b [8.0334] _cell_length_c [12.5410] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6438] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbAsO3] _chemical_formula_sum '[Rb12 As12 O36]' _cell_volume [1304.8545] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.0905 0.2298 0.9989 1 Rb Rb1 4 0.2500 0.2500 0.5000 1 As As2 8 0.1196 0.4620 0.7461 1 As As3 4 0.0000 0.1777 0.2500 1 O O4 8 0.0423 0.0812 0.3759 1 O O5 8 0.1033 0.3142 0.2477 1 O O6 8 0.1252 0.4142 0.6190 1 O O7 8 0.2100 0.4138 0.8712 1 O O8 4 0.0000 0.3754 0.7500 1 ]
ALEX_PBE
agm005936220
K8Tl2Ag
data_[K16Tl4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [6.4371] _cell_length_b [8.4807] _cell_length_c [19.5531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [K8Tl2Ag] _chemical_formula_sum '[K16 Tl4 Ag2]' _cell_volume [1067.4354] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0000 0.2382 0.1374 1 K K1 4 0.0000 0.0000 0.3089 1 K K2 4 0.0000 0.2611 0.5000 1 Tl Tl3 4 0.0000 0.5000 0.3127 1 Ag Ag4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001176068
AcGaPt4
data_[Ac4Ga4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7790] _cell_length_b [7.7790] _cell_length_c [7.7790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcGaPt4] _chemical_formula_sum '[Ac4 Ga4 Pt16]' _cell_volume [470.7356] _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 [ Ac Ac0 4 0.2500 0.2500 0.2500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Pt Pt2 16 0.1261 0.3739 0.8739 1 ]
ALEX_PBE
agm004076117
LiRe2Sb
data_[Li2Re4Sb2] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2046] _cell_length_b [8.2245] _cell_length_c [3.0130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiRe2Sb] _chemical_formula_sum '[Li2 Re4 Sb2]' _cell_volume [128.9711] _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 0.5000 1 Re Re1 4 0.2500 0.2500 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005139866
Sm2InAg2Pd5
data_[Sm4In2Ag4Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8707] _cell_length_b [9.8707] _cell_length_c [4.0231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sm2InAg2Pd5] _chemical_formula_sum '[Sm4 In2 Ag4 Pd10]' _cell_volume [391.9772] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1717 0.3283 0.0000 1 In In1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.1268 0.6268 0.0000 1 Pd Pd3 8 0.0577 0.7998 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm006009709
Ca(FeI3)4
data_[Ca2Fe8I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.4791] _cell_length_b [10.7695] _cell_length_c [11.0056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca(FeI3)4] _chemical_formula_sum '[Ca2 Fe8 I24]' _cell_volume [1242.0332] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.5000 1 Fe Fe1 8 0.2500 0.2500 0.2500 1 I I2 8 0.0000 0.1842 0.1931 1 I I3 8 0.1808 0.5000 0.2246 1 I I4 8 0.1859 0.2667 0.5000 1 ]
OQMD
743868
InFe2Au
data_[In4Fe8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3251] _cell_length_b [6.3251] _cell_length_c [6.3251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InFe2Au] _chemical_formula_sum '[In4 Fe8 Au4]' _cell_volume [253.0485] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.2500 0.2500 0.7500 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001669994
NaAlBi2H
data_[Na1Al1Bi2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8948] _cell_length_b [5.8948] _cell_length_c [3.4036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaAlBi2H] _chemical_formula_sum '[Na1 Al1 Bi2 H1]' _cell_volume [118.2706] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.5000 0.0000 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 H H3 1 0.5000 0.5000 0.5000 1 ]
OQMD
736574
Ti2AgSn
data_[Ti8Ag4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6919] _cell_length_b [6.6919] _cell_length_c [6.6919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ti2AgSn] _chemical_formula_sum '[Ti8 Ag4 Sn4]' _cell_volume [299.6767] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1060891
CeTmNO
data_[Ce2Tm2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.9818] _cell_length_b [4.0503] _cell_length_c [7.0821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [CeTmNO] _chemical_formula_sum '[Ce2 Tm2 N2 O2]' _cell_volume [142.9008] _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 0.2500 0.5000 0.6642 1 Tm Tm1 2 0.2500 0.0000 0.1613 1 N N2 2 0.2500 0.0000 0.8509 1 O O3 2 0.2500 0.5000 0.2931 1 ]
ALEX_PBE
agm002457422
CsZnCr3
data_[Cs1Zn1Cr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2715] _cell_length_b [5.2715] _cell_length_c [5.2715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsZnCr3] _chemical_formula_sum '[Cs1 Zn1 Cr3]' _cell_volume [146.4910] _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 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Cr Cr2 3 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002377559
YNi2Pd
data_[Y1Ni2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9243] _cell_length_b [3.9243] _cell_length_c [3.8148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YNi2Pd] _chemical_formula_sum '[Y1 Ni2 Pd1]' _cell_volume [58.7479] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Ni Ni1 2 0.0000 0.5000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002230149
NaOsIO6
data_[Na1Os1I1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Os 2.2000 1.3000 0.6730 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.3447] _cell_length_b [5.3447] _cell_length_c [5.1661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [NaOsIO6] _chemical_formula_sum '[Na1 Os1 I1 O6]' _cell_volume [127.8031] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.3333 0.6667 0.0000 1 Os Os1 1 0.0000 0.0000 0.5000 1 I I2 1 0.6667 0.3333 0.5000 1 O O3 6 0.3222 0.0301 0.2920 1 ]
OQMD
818841
LiNiHgBi
data_[Li4Ni4Hg4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6385] _cell_length_b [6.6385] _cell_length_c [6.6385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNiHgBi] _chemical_formula_sum '[Li4 Ni4 Hg4 Bi4]' _cell_volume [292.5574] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 Bi Bi3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005165758
PrNd2HoEr5
data_[Pr4Nd8Ho4Er20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.7263] _cell_length_b [8.7263] _cell_length_c [15.3941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [PrNd2HoEr5] _chemical_formula_sum '[Pr4 Nd8 Ho4 Er20]' _cell_volume [1172.2383] _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 0.2500 1 Nd Nd1 8 0.1167 0.3833 0.0000 1 Ho Ho2 4 0.0000 0.5000 0.2500 1 Er Er3 16 0.2102 0.2898 0.3624 1 Er Er4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004968456
BaNa2IO6
data_[Ba3Na6I3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.9550] _cell_length_b [5.9550] _cell_length_c [15.5943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [BaNa2IO6] _chemical_formula_sum '[Ba3 Na6 I3 O18]' _cell_volume [478.9196] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.4940 1 Na Na1 3 0.0000 0.0000 0.2238 1 Na Na2 3 0.0000 0.0000 0.7110 1 I I3 3 0.0000 0.0000 0.0069 1 O O4 9 0.0738 0.3931 0.6070 1 O O5 9 0.0822 0.6722 0.7479 1 ]
ALEX_SCAN
agm001267722
DyGaPd
data_[Dy1Ga1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3831] _cell_length_b [4.3831] _cell_length_c [3.4821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [DyGaPd] _chemical_formula_sum '[Dy1 Ga1 Pd1]' _cell_volume [57.9333] _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 [ Dy Dy0 1 0.3333 0.6667 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm001187465
YLuRu4
data_[Y4Lu4Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Lu 1.2700 1.7500 1.0010 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5123] _cell_length_b [7.5123] _cell_length_c [7.5123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YLuRu4] _chemical_formula_sum '[Y4 Lu4 Ru16]' _cell_volume [423.9474] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Ru Ru2 16 0.1252 0.3748 0.8748 1 ]
ALEX_PBE
agm001635325
CoHgHPt2
data_[Co1Hg1H1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0074] _cell_length_b [4.0074] _cell_length_c [4.1101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoHgHPt2] _chemical_formula_sum '[Co1 Hg1 H1 Pt2]' _cell_volume [66.0070] _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 0.5000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Pt Pt3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005795795
UCrBr6
data_[U2Cr2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cr 1.6600 1.4000 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8077] _cell_length_b [13.2310] _cell_length_c [6.8203] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3689] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [UCrBr6] _chemical_formula_sum '[U2 Cr2 Br12]' _cell_volume [575.9094] _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 0.0000 0.5000 0.0000 1 Cr Cr1 2 0.0000 0.0000 0.5000 1 Br Br2 8 0.2322 0.1417 0.7274 1 Br Br3 4 0.2448 0.5000 0.7576 1 ]
ALEX_PBE
agm005871228
Tb4AlPd
data_[Tb64Al16Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.6372] _cell_length_b [13.6372] _cell_length_c [13.6372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Tb4AlPd] _chemical_formula_sum '[Tb64 Al16 Pd16]' _cell_volume [2536.1335] _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 [ Tb Tb0 24 0.0000 0.0000 0.1845 1 Tb Tb1 24 0.0568 0.2500 0.2500 1 Tb Tb2 16 0.1056 0.1056 0.6056 1 Al Al3 16 0.1729 0.1729 0.8271 1 Pd Pd4 16 0.1053 0.1053 0.3947 1 ]
ALEX_PBE
agm005145226
Tb2AgPbO5
data_[Tb4Ag2Pb2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.6101] _cell_length_b [6.6101] _cell_length_c [6.3698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tb2AgPbO5] _chemical_formula_sum '[Tb4 Ag2 Pb2 O10]' _cell_volume [278.3172] _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 0.1739 0.6739 0.5000 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1437 0.3563 0.2765 1 O O4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001977064
AcNdEr2
data_[Ac3Nd3Er6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7032] _cell_length_b [3.7032] _cell_length_c [35.1328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcNdEr2] _chemical_formula_sum '[Ac3 Nd3 Er6]' _cell_volume [417.2554] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 -0.0000 -0.0000 0.5000 1 Nd Nd1 3 0.0000 0.0000 0.0000 1 Er Er2 6 0.0000 0.0000 0.2520 1 ]
ALEX_PBE
agm005887220
Ir(RuRh)3
data_[Ir6Ru18Rh18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3876] _cell_length_b [5.3876] _cell_length_c [25.5868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ir(RuRh)3] _chemical_formula_sum '[Ir6 Ru18 Rh18]' _cell_volume [643.1856] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 18 0.0132 0.5066 0.7109 1 Ir Ir1 6 0.0000 0.0000 0.2936 1 Rh Rh2 18 0.0074 0.5037 0.8734 1 ]
ALEX_PBE
agm001846346
PuCuPt
data_[Pu2Cu2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4105] _cell_length_b [3.4105] _cell_length_c [9.6632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuCuPt] _chemical_formula_sum '[Pu2 Cu2 Pt2]' _cell_volume [112.3948] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.9453 1 Cu Cu1 2 0.0000 0.0000 0.6412 1 Pt Pt2 2 0.0000 0.0000 0.2635 1 ]
ALEX_PBE
agm006068628
La4CoGe2
data_[La8Co2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.5194] _cell_length_b [6.7840] _cell_length_c [8.7635] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7577] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La4CoGe2] _chemical_formula_sum '[La8 Co2 Ge4]' _cell_volume [381.9800] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.3372 0.5003 0.7180 1 La La1 2 0.1695 0.2500 0.0649 1 La La2 2 0.1706 0.7500 0.3528 1 Co Co3 2 0.4748 0.2500 0.4116 1 Ge Ge4 2 0.1101 0.2500 0.3999 1 Ge Ge5 2 0.3221 0.7500 0.0361 1 ]
ALEX_PBE
agm002856691
BaMo2Pd
data_[Ba4Mo8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.7142] _cell_length_b [4.7142] _cell_length_c [19.5895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BaMo2Pd] _chemical_formula_sum '[Ba4 Mo8 Pd4]' _cell_volume [435.3529] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Mo Mo1 8 0.0213 0.2500 0.6250 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005880694
TbMg3Ir
data_[Tb2Mg6Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4366] _cell_length_b [5.8193] _cell_length_c [7.3578] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1282] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbMg3Ir] _chemical_formula_sum '[Tb2 Mg6 Ir2]' _cell_volume [222.4576] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.1114 0.2500 0.4079 1 Mg Mg1 4 0.4970 0.5016 0.7923 1 Mg Mg2 2 0.0231 0.2500 0.8887 1 Ir Ir3 2 0.3244 0.7500 0.4641 1 ]
ALEX_PBE
agm002395244
RbAlTe3
data_[Rb1Al1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5478] _cell_length_b [5.5478] _cell_length_c [5.5478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbAlTe3] _chemical_formula_sum '[Rb1 Al1 Te3]' _cell_volume [170.7541] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Te Te2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002438291
Ca3NbAu
data_[Ca3Nb1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4373] _cell_length_b [5.4373] _cell_length_c [5.4373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3NbAu] _chemical_formula_sum '[Ca3 Nb1 Au1]' _cell_volume [160.7490] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.5000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003397470
Th(InRu)2
data_[Th4In8Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.6356] _cell_length_b [6.4634] _cell_length_c [6.9717] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3710] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Th(InRu)2] _chemical_formula_sum '[Th4 In8 Ru8]' _cell_volume [434.0642] _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 [ Th Th0 4 0.3381 0.6805 0.4693 1 In In1 4 0.0021 0.2485 0.4929 1 In In2 4 0.3038 0.1782 0.5768 1 Ru Ru3 4 0.1701 0.5130 0.7501 1 Ru Ru4 4 0.4795 0.0530 0.2811 1 ]
OQMD
896694
PuZrFe
data_[Pu4Zr4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0823] _cell_length_b [6.0823] _cell_length_c [6.0823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuZrFe] _chemical_formula_sum '[Pu4 Zr4 Fe4]' _cell_volume [225.0144] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002763838
CdPdF2
data_[Cd3Pd3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0525] _cell_length_b [3.0525] _cell_length_c [23.0172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdPdF2] _chemical_formula_sum '[Cd3 Pd3 F6]' _cell_volume [185.7335] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 3 0.0000 0.0000 0.0000 1 Pd Pd1 3 -0.0000 -0.0000 0.5000 1 F F2 6 0.0000 0.0000 0.1040 1 ]
ALEX_PBE
agm005423624
LiCoRu4
data_[Li4Co4Ru16] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1421] _cell_length_b [7.1421] _cell_length_c [7.1421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCoRu4] _chemical_formula_sum '[Li4 Co4 Ru16]' _cell_volume [364.3090] _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 0.2500 0.2500 0.2500 1 Ru Ru2 16 0.1250 0.1250 0.6250 1 ]
ALEX_PBE
agm001435545
ScMnRh2Pb
data_[Sc1Mn1Rh2Pb1] 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 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5243] _cell_length_b [4.5243] _cell_length_c [4.9126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScMnRh2Pb] _chemical_formula_sum '[Sc1 Mn1 Rh2 Pb1]' _cell_volume [100.5562] _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 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004796232
KMg(CdIn2)2
data_[K3Mg3Cd6In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0164] _cell_length_b [5.0164] _cell_length_c [32.3227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KMg(CdIn2)2] _chemical_formula_sum '[K3 Mg3 Cd6 In12]' _cell_volume [704.3965] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Mg Mg1 3 -0.0000 -0.0000 0.5000 1 Cd Cd2 6 0.0000 0.0000 0.2387 1 In In3 6 0.0000 0.0000 0.1304 1 In In4 6 0.0000 0.0000 0.4025 1 ]
ALEX_PBE
agm005029776
CsTlAuI3
data_[Cs2Tl2Au2I6] 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 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [9.3833] _cell_length_b [9.3833] _cell_length_c [8.4090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CsTlAuI3] _chemical_formula_sum '[Cs2 Tl2 Au2 I6]' _cell_volume [641.1938] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.7500 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Au Au2 2 0.3333 0.6667 0.2500 1 I I3 6 0.1669 0.3338 0.2500 1 ]
ALEX_PBE
agm003382864
Li5Pd3Au4
data_[Li10Pd6Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5485] _cell_length_b [4.6684] _cell_length_c [7.6643] _cell_angle_alpha [90.0000] _cell_angle_beta [122.5842] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li5Pd3Au4] _chemical_formula_sum '[Li10 Pd6 Au8]' _cell_volume [378.3142] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0684 0.5000 0.7293 1 Li Li1 4 0.1806 0.5000 0.3711 1 Li Li2 2 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.2190 0.0000 0.2452 1 Pd Pd4 2 0.0000 0.5000 0.0000 1 Au Au5 4 0.0733 0.0000 0.4157 1 Au Au6 4 0.2247 0.0000 0.8771 1 ]
ALEX_PBE
agm004973831
PaAl(CoH3)2
data_[Pa3Al3Co6H18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2141] _cell_length_b [4.2141] _cell_length_c [15.2678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaAl(CoH3)2] _chemical_formula_sum '[Pa3 Al3 Co6 H18]' _cell_volume [234.8053] _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 [ Pa Pa0 3 0.0000 0.0000 0.0000 1 Al Al1 3 -0.0000 -0.0000 0.5000 1 Co Co2 6 0.0000 0.0000 0.2080 1 H H3 18 0.0081 0.5041 0.0618 1 ]
ALEX_SCAN
agm002473622
BaPdF3
data_[Ba1Pd1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9791] _cell_length_b [4.9791] _cell_length_c [4.9791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaPdF3] _chemical_formula_sum '[Ba1 Pd1 F3]' _cell_volume [123.4363] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 F F2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001312268
AcTmIrRu
data_[Ac4Tm4Ir4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0733] _cell_length_b [7.0733] _cell_length_c [7.0733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcTmIrRu] _chemical_formula_sum '[Ac4 Tm4 Ir4 Ru4]' _cell_volume [353.8906] _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 [ Ac Ac0 4 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.2500 0.2500 0.7500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004749551
PmIn2GaNi2
data_[Pm1In2Ga1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5000] _cell_length_b [4.5000] _cell_length_c [5.9648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmIn2GaNi2] _chemical_formula_sum '[Pm1 In2 Ga1 Ni2]' _cell_volume [120.7852] _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 0.5000 1 In In1 2 0.5000 0.5000 0.2572 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Ni Ni3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004516407
K2Sn3SbPt4
data_[K2Sn3Sb1Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.7936] _cell_length_b [4.7936] _cell_length_c [10.5557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [K2Sn3SbPt4] _chemical_formula_sum '[K2 Sn3 Sb1 Pt4]' _cell_volume [242.5594] _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 2 0.0000 0.5000 0.2441 1 Sn Sn1 2 0.0000 0.5000 0.8802 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.6231 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
OQMD
1493238
TiTlCuSeS2
data_[Ti2Tl2Cu2Se2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.9893] _cell_length_b [3.6417] _cell_length_c [9.6709] _cell_angle_alpha [90.0000] _cell_angle_beta [114.0527] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TiTlCuSeS2] _chemical_formula_sum '[Ti2 Tl2 Cu2 Se2 S4]' _cell_volume [256.9422] _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 [ Ti Ti0 2 0.1901 0.2500 0.6642 1 Tl Tl1 2 0.2200 0.7500 0.2133 1 Cu Cu2 2 0.4220 0.7500 0.8958 1 Se Se3 2 0.4088 0.7500 0.6418 1 S S4 2 0.0353 0.2500 0.3775 1 S S5 2 0.2597 0.2500 0.9284 1 ]
ALEX_PBE
agm003909330
TlSeCl
data_[Tl2Se2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4090] _cell_length_b [3.4090] _cell_length_c [14.4822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TlSeCl] _chemical_formula_sum '[Tl2 Se2 Cl2]' _cell_volume [168.3030] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.3423 1 Se Se1 2 0.0000 0.0000 0.6957 1 Cl Cl2 2 0.0000 0.0000 0.9620 1 ]
ALEX_PBE
agm005196263
AcPrSmTh
data_[Ac1Pr1Sm1Th1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7048] _cell_length_b [3.7048] _cell_length_c [10.6753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AcPrSmTh] _chemical_formula_sum '[Ac1 Pr1 Sm1 Th1]' _cell_volume [146.5233] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.0745 1 Pr Pr1 1 0.5000 0.5000 0.7981 1 Sm Sm2 1 0.5000 0.5000 0.3436 1 Th Th3 1 0.0000 0.0000 0.5686 1 ]
ALEX_PBE
agm003417086
Co2AsO3
data_[Co8As4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.4634] _cell_length_b [5.0195] _cell_length_c [6.4932] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2832] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Co2AsO3] _chemical_formula_sum '[Co8 As4 O12]' _cell_volume [323.8136] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 8 0.1834 0.4467 0.8356 1 As As1 4 0.0000 0.0234 0.2500 1 O O2 8 0.2092 0.0335 0.8533 1 O O3 4 0.0000 0.3891 0.2500 1 ]
ALEX_PBE
agm004481959
Rb2PRhBr6
data_[Rb8P4Rh4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.5303] _cell_length_b [10.5303] _cell_length_c [10.5303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2PRhBr6] _chemical_formula_sum '[Rb8 P4 Rh4 Br24]' _cell_volume [1167.6737] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 P P1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2472 1 ]
ALEX_PBE
agm005502358
CuTe2
data_[Cu3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [7.0724] _cell_length_b [7.0724] _cell_length_c [5.1701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [CuTe2] _chemical_formula_sum '[Cu3 Te6]' _cell_volume [223.9525] _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 [ Cu Cu0 2 0.3333 0.6667 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Te Te2 6 0.0000 0.3485 0.2310 1 ]
MP
mp-1246090
Zr(CoN)4
data_[Zr2Co8N8] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.8459] _cell_length_b [5.1855] _cell_length_c [8.1602] _cell_angle_alpha [74.6163] _cell_angle_beta [73.2602] _cell_angle_gamma [71.3006] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Zr(CoN)4] _chemical_formula_sum '[Zr2 Co8 N8]' _cell_volume [182.5851] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.1152 0.3452 0.2025 1 Co Co1 2 0.0381 0.7636 0.4036 1 Co Co2 2 0.2112 0.8712 0.0642 1 Co Co3 2 0.3955 0.1771 0.7618 1 Co Co4 2 0.4644 0.7364 0.5892 1 N N5 2 0.1044 0.2382 0.9617 1 N N6 2 0.2216 0.4600 0.5840 1 N N7 2 0.2861 0.0261 0.4183 1 N N8 2 0.3700 0.5983 0.2321 1 ]
ALEX_PBE
agm002474871
Fe3CuPt
data_[Fe3Cu1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3005] _cell_length_b [4.3005] _cell_length_c [4.3005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Fe3CuPt] _chemical_formula_sum '[Fe3 Cu1 Pt1]' _cell_volume [79.5351] _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 [ Fe Fe0 3 0.0000 0.0000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001941155
TmCoSn2
data_[Tm3Co3Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3243] _cell_length_b [4.3243] _cell_length_c [15.7605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TmCoSn2] _chemical_formula_sum '[Tm3 Co3 Sn6]' _cell_volume [255.2261] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 3 -0.0000 -0.0000 0.5000 1 Co Co1 3 0.0000 0.0000 0.0000 1 Sn Sn2 6 0.0000 0.0000 0.2769 1 ]
ALEX_PBE
agm001175610
LuPuGa4
data_[Lu4Pu4Ga16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7657] _cell_length_b [7.7657] _cell_length_c [7.7657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuPuGa4] _chemical_formula_sum '[Lu4 Pu4 Ga16]' _cell_volume [468.3153] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.2500 0.2500 0.7500 1 Ga Ga2 16 0.1247 0.3753 0.1247 1 ]
ALEX_PBE
agm004050327
Zn2SiAs
data_[Zn2Si1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9684] _cell_length_b [2.9684] _cell_length_c [7.6176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zn2SiAs] _chemical_formula_sum '[Zn2 Si1 As1]' _cell_volume [67.1210] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.2719 1 Si Si1 1 0.5000 0.5000 0.5000 1 As As2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001968337
HoVP2
data_[Ho3V3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0616] _cell_length_b [4.0616] _cell_length_c [22.5421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoVP2] _chemical_formula_sum '[Ho3 V3 P6]' _cell_volume [322.0543] _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 [ Ho Ho0 3 -0.0000 -0.0000 0.5000 1 V V1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.8996 1 ]
ALEX_PBE
agm001201395
Ce2DyLu
data_[Ce2Dy1Lu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8911] _cell_length_b [4.8911] _cell_length_c [4.9880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2DyLu] _chemical_formula_sum '[Ce2 Dy1 Lu1]' _cell_volume [119.3274] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.0000 1 Dy Dy1 1 0.5000 0.5000 0.5000 1 Lu Lu2 1 0.0000 0.0000 0.5000 1 ]
OQMD
1077610
MgTiPO
data_[Mg2Ti2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7144] _cell_length_b [3.7144] _cell_length_c [8.1566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [MgTiPO] _chemical_formula_sum '[Mg2 Ti2 P2 O2]' _cell_volume [112.5373] _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 2 0.0000 0.0000 0.5000 1 Ti Ti1 2 0.0000 0.5000 0.1167 1 P P2 2 0.0000 0.5000 0.7078 1 O O3 2 0.0000 0.0000 0.0000 1 ]
OQMD
306470
PtSe
data_[Pt1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.2432] _cell_length_b [3.2432] _cell_length_c [3.2432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PtSe] _chemical_formula_sum '[Pt1 Se1]' _cell_volume [34.1133] _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 [ Pt Pt0 1 0.0000 0.0000 0.0000 1 Se Se1 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004685111
Er8Si3Te3S
data_[Er24Si9Te9S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2402] _cell_length_b [8.2402] _cell_length_c [20.7043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er8Si3Te3S] _chemical_formula_sum '[Er24 Si9 Te9 S3]' _cell_volume [1217.5034] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 18 0.0080 0.5040 0.7598 1 Er Er1 6 0.0000 0.0000 0.2393 1 Si Si2 9 0.0000 0.5000 0.5000 1 Te Te3 9 0.0000 0.5000 0.0000 1 S S4 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001247690
ErMnSn2
data_[Er1Mn1Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5525] _cell_length_b [4.5525] _cell_length_c [4.3442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErMnSn2] _chemical_formula_sum '[Er1 Mn1 Sn2]' _cell_volume [90.0364] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004845353
AcLa2UP4
data_[Ac1La2U1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3230] _cell_length_b [4.2128] _cell_length_c [7.3456] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2179] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcLa2UP4] _chemical_formula_sum '[Ac1 La2 U1 P4]' _cell_volume [213.9878] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 La La1 1 0.0000 0.5000 0.0000 1 Ac Ac2 1 0.5000 0.5000 0.5000 1 U U3 1 0.5000 0.0000 0.0000 1 P P4 2 0.2552 0.0000 0.2307 1 P P5 2 0.2641 0.5000 0.7710 1 ]
OQMD
1633897
Pr2In2Pd3Pt
data_[Pr2In2Pd3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6707] _cell_length_b [4.6707] _cell_length_c [9.2608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Pr2In2Pd3Pt] _chemical_formula_sum '[Pr2 In2 Pd3 Pt1]' _cell_volume [174.9593] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.2482 1 Pr Pr1 1 0.6667 0.3333 0.7531 1 In In2 1 0.3333 0.6667 0.4989 1 In In3 1 0.3333 0.6667 0.9981 1 Pd Pd4 1 0.0000 0.0000 0.5800 1 Pd Pd5 1 0.6667 0.3333 0.0885 1 Pd Pd6 1 0.6667 0.3333 0.4179 1 Pt Pt7 1 0.0000 0.0000 0.9153 1 ]
ALEX_PBE
agm001997989
Dy2CrSi
data_[Dy6Cr3Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4473] _cell_length_b [3.4473] _cell_length_c [29.8748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2CrSi] _chemical_formula_sum '[Dy6 Cr3 Si3]' _cell_volume [307.4644] _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 [ Dy Dy0 6 0.0000 0.0000 0.0983 1 Cr Cr1 3 0.0000 0.0000 0.0000 1 Si Si2 3 -0.0000 -0.0000 0.5000 1 ]
QE_TB
JQE-365142
LiCoSi3
data_[Li2Co2Si6] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4363] _cell_length_b [3.4363] _cell_length_c [13.6130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LiCoSi3] _chemical_formula_sum '[Li2 Co2 Si6]' _cell_volume [160.7433] _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 0.3962 1 Co Co1 2 0.0000 0.0000 0.0175 1 Si Si2 4 0.0000 0.5000 0.2392 1 Si Si3 2 0.0000 0.0000 0.5868 1 ]
ALEX_PBE
agm002131593
TiCrIrS
data_[Ti1Cr1Ir1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.2871] _cell_length_b [2.8430] _cell_length_c [4.6850] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1559] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TiCrIrS] _chemical_formula_sum '[Ti1 Cr1 Ir1 S1]' _cell_volume [55.3686] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.8607 0.0000 0.4401 1 Cr Cr1 1 0.2687 0.0000 0.0612 1 Ir Ir2 1 0.7288 0.5000 0.9111 1 S S3 1 0.3359 0.5000 0.4412 1 ]
ALEX_PBE
agm001283238
Th3P
data_[Th6P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.7500] _cell_length_b [9.5156] _cell_length_c [6.4254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Th3P] _chemical_formula_sum '[Th6 P2]' _cell_volume [229.2793] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.3047 0.6525 1 Th Th1 2 0.0000 0.5000 0.0959 1 P P2 2 0.0000 0.0000 0.9325 1 ]
ALEX_PBE
agm003010250
Hg(RhAu)2
data_[Hg2Rh4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7641] _cell_length_b [7.7641] _cell_length_c [3.0003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hg(RhAu)2] _chemical_formula_sum '[Hg2 Rh4 Au4]' _cell_volume [180.8617] _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 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.1276 0.6276 0.5000 1 Au Au2 4 0.1680 0.3320 0.0000 1 ]
ALEX_PBE
agm004128208
YTc2Br
data_[Y2Tc4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6163] _cell_length_b [5.3248] _cell_length_c [8.8946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [YTc2Br] _chemical_formula_sum '[Y2 Tc4 Br2]' _cell_volume [171.2769] _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 2 0.0000 0.0000 0.4881 1 Tc Tc1 2 0.0000 0.0000 0.9822 1 Tc Tc2 2 0.0000 0.5000 0.3147 1 Br Br3 2 0.0000 0.5000 0.7150 1 ]
ALEX_PBE
agm005050873
KBePbO4
data_[K2Be2Pb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4670] _cell_length_b [5.6393] _cell_length_c [7.0857] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3746] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KBePbO4] _chemical_formula_sum '[K2 Be2 Pb2 O8]' _cell_volume [207.3183] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2941 0.2500 0.0650 1 Be Be1 2 0.2271 0.7500 0.3312 1 Pb Pb2 2 0.1956 0.2500 0.5322 1 O O3 4 0.0231 0.5253 0.3067 1 O O4 2 0.4387 0.7500 0.2151 1 O O5 2 0.4488 0.7500 0.5449 1 ]
ALEX_PBE
agm003945412
ZnOs2Pt
data_[Zn3Os6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7533] _cell_length_b [2.7533] _cell_length_c [26.8329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnOs2Pt] _chemical_formula_sum '[Zn3 Os6 Pt3]' _cell_volume [176.1572] _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 [ Zn Zn0 3 0.0000 0.0000 0.2509 1 Os Os1 3 0.0000 0.0000 0.0016 1 Os Os2 3 0.0000 0.0000 0.7461 1 Pt Pt3 3 0.0000 0.0000 0.5014 1 ]
ALEX_PBE
agm003342774
Sm3(MgPt2)2
data_[Sm6Mg4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2205] _cell_length_b [4.3131] _cell_length_c [9.0868] _cell_angle_alpha [90.0000] _cell_angle_beta [94.9353] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm3(MgPt2)2] _chemical_formula_sum '[Sm6 Mg4 Pt8]' _cell_volume [399.0818] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1247 0.5000 0.3832 1 Sm Sm1 2 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.1759 0.5000 0.7888 1 Pt Pt3 4 0.0859 0.0000 0.6285 1 Pt Pt4 4 0.2054 0.5000 0.0882 1 ]
ALEX_PBE
agm001523161
RbCr2SiPb
data_[Rb1Cr2Si1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3188] _cell_length_b [5.3188] _cell_length_c [6.5331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbCr2SiPb] _chemical_formula_sum '[Rb1 Cr2 Si1 Pb1]' _cell_volume [184.8214] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 Pb Pb3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005630324
Tb3Er5Th2
data_[Tb12Er20Th8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.6385] _cell_length_b [16.7806] _cell_length_c [8.9766] _cell_angle_alpha [90.0000] _cell_angle_beta [126.2958] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tb3Er5Th2] _chemical_formula_sum '[Tb12 Er20 Th8]' _cell_volume [1291.5696] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1464 0.1237 0.0418 1 Tb Tb1 4 0.0000 0.2206 0.2500 1 Er Er2 8 0.2477 0.1199 0.7501 1 Er Er3 4 0.0000 0.0291 0.2500 1 Er Er4 4 0.0000 0.2775 0.7500 1 Er Er5 4 0.0000 0.4680 0.7500 1 Th Th6 8 0.1377 0.3764 0.5259 1 ]
ALEX_PBE
agm005549827
In15(BiPb)2
data_[In45Bi6Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.4767] _cell_length_b [9.4767] _cell_length_c [21.5163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [In15(BiPb)2] _chemical_formula_sum '[In45 Bi6 Pb6]' _cell_volume [1673.4559] _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 [ In In0 18 0.0000 0.3158 0.0000 1 In In1 18 0.0897 0.5449 0.1130 1 In In2 9 0.0000 0.5000 0.5000 1 Bi Bi3 6 0.0000 0.0000 0.0856 1 Pb Pb4 6 0.0000 0.0000 0.2540 1 ]
ALEX_SCAN
agm004217702
TaSbAu2
data_[Ta1Sb1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7772] _cell_length_b [4.3215] _cell_length_c [4.4903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TaSbAu2] _chemical_formula_sum '[Ta1 Sb1 Au2]' _cell_volume [73.2948] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.5000 0.5000 1 Sb Sb1 1 0.5000 0.0000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004056882
Ba2SiRu
data_[Ba4Si2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9910] _cell_length_b [4.9910] _cell_length_c [9.0460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2SiRu] _chemical_formula_sum '[Ba4 Si2 Ru2]' _cell_volume [225.3356] _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 0.5000 0.2500 1 Si Si1 2 0.0000 0.0000 0.5000 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005177672
AcPmDy2Ho5
data_[Ac4Pm4Dy8Ho20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.9217] _cell_length_b [8.9217] _cell_length_c [15.1854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [AcPmDy2Ho5] _chemical_formula_sum '[Ac4 Pm4 Dy8 Ho20]' _cell_volume [1208.7042] _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 [ Ac Ac0 4 0.0000 0.0000 0.2500 1 Pm Pm1 4 0.0000 0.5000 0.2500 1 Dy Dy2 8 0.1143 0.3857 0.0000 1 Ho Ho3 16 0.2020 0.2980 0.3731 1 Ho Ho4 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002160776
K4MgAs2
data_[K12Mg3As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7730] _cell_length_b [5.7730] _cell_length_c [27.6434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K4MgAs2] _chemical_formula_sum '[K12 Mg3 As6]' _cell_volume [797.8541] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.0000 0.0000 0.2083 1 K K1 6 0.0000 0.0000 0.3971 1 Mg Mg2 3 0.0000 0.0000 0.0000 1 As As3 6 0.0000 0.0000 0.0893 1 ]
ALEX_PBE
agm002986022
K(GaIr)2
data_[K2Ga4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7718] _cell_length_b [7.7718] _cell_length_c [2.8499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [K(GaIr)2] _chemical_formula_sum '[K2 Ga4 Ir4]' _cell_volume [172.1356] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.1480 0.6480 0.5000 1 Ir Ir2 4 0.1418 0.3582 0.0000 1 ]
ALEX_PBE
agm005136416
Zn2Cd2HgAu5
data_[Zn4Cd4Hg2Au10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.6347] _cell_length_b [9.6347] _cell_length_c [4.0905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zn2Cd2HgAu5] _chemical_formula_sum '[Zn4 Cd4 Hg2 Au10]' _cell_volume [379.7122] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.1245 0.6245 0.0000 1 Cd Cd1 4 0.1709 0.3291 0.0000 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 Au Au3 8 0.0901 0.8038 0.5000 1 Au Au4 2 0.0000 0.5000 0.5000 1 ]
OQMD
805187
TiFeAgAs
data_[Ti4Fe4Ag4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2008] _cell_length_b [6.2008] _cell_length_c [6.2008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiFeAgAs] _chemical_formula_sum '[Ti4 Fe4 Ag4 As4]' _cell_volume [238.4253] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.2500 0.2500 0.7500 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 As As3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005761611
PrNdCu4
data_[Pr2Nd2Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.3541] _cell_length_b [7.2445] _cell_length_c [7.4832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [PrNdCu4] _chemical_formula_sum '[Pr2 Nd2 Cu8]' _cell_volume [236.0414] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.5313 1 Nd Nd1 2 0.0000 0.0000 0.4696 1 Cu Cu2 4 0.0000 0.2113 0.8340 1 Cu Cu3 4 0.0000 0.2909 0.1656 1 ]
ALEX_PBE
agm001137845
SmHoGa2
data_[Sm1Ho1Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6052] _cell_length_b [3.6052] _cell_length_c [7.1836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmHoGa2] _chemical_formula_sum '[Sm1 Ho1 Ga2]' _cell_volume [93.3662] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.5000 0.5000 0.5000 1 Ho Ho1 1 0.5000 0.5000 0.0000 1 Ga Ga2 2 0.0000 0.0000 0.2391 1 ]
ALEX_SCAN
agm002313843
Sc6Bi2Os
data_[Sc6Bi2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6812] _cell_length_b [7.6812] _cell_length_c [3.9729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Sc6Bi2Os] _chemical_formula_sum '[Sc6 Bi2 Os1]' _cell_volume [202.9969] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.2326 0.0000 1 Sc Sc1 3 0.0000 0.6175 0.5000 1 Bi Bi2 2 0.3333 0.6667 0.0000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004051668
Cd2SiP
data_[Cd4Si2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.3359] _cell_length_b [5.0472] _cell_length_c [10.1119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Cd2SiP] _chemical_formula_sum '[Cd4 Si2 P2]' _cell_volume [170.2537] _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 0.0254 1 Cd Cd1 2 0.0000 0.5000 0.7299 1 Si Si2 2 0.0000 0.5000 0.2960 1 P P3 2 0.0000 0.0000 0.4487 1 ]
ALEX_SCAN
agm004374317
ZrTaCr2
data_[Zr1Ta1Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4227] _cell_length_b [4.4227] _cell_length_c [3.1092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrTaCr2] _chemical_formula_sum '[Zr1 Ta1 Cr2]' _cell_volume [60.8164] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Ta Ta1 1 0.0000 0.0000 0.5000 1 Cr Cr2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004785781
Rb2DyPbO4
data_[Rb4Dy2Pb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.3058] _cell_length_b [6.3058] _cell_length_c [9.3387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Rb2DyPbO4] _chemical_formula_sum '[Rb4 Dy2 Pb2 O8]' _cell_volume [371.3345] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Rb Rb1 2 0.0000 0.5000 0.7500 1 Dy Dy2 2 0.0000 0.5000 0.2500 1 Pb Pb3 2 0.0000 0.0000 0.5000 1 O O4 8 0.1584 0.2580 0.3733 1 ]
ALEX_PBE
agm005880344
Sm4IrPd
data_[Sm8Ir2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mcc] _cell_length_a [7.0367] _cell_length_b [7.0367] _cell_length_c [6.4789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [124] _chemical_formula_structural [Sm4IrPd] _chemical_formula_sum '[Sm8 Ir2 Pd2]' _cell_volume [320.8039] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.1761 0.3125 0.5000 1 Ir Ir1 2 0.0000 0.0000 0.2500 1 Pd Pd2 2 0.5000 0.5000 0.2500 1 ]
MP
mp-1186054
Na3Ga
data_[Na6Ga2] 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 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.8681] _cell_length_b [6.8681] _cell_length_c [5.6737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Na3Ga] _chemical_formula_sum '[Na6 Ga2]' _cell_volume [231.7769] _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 6 0.1741 0.3483 0.2500 1 Ga Ga1 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm005657953
Dy2YZn
data_[Dy4Y2Zn2] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6714] _cell_length_b [5.2531] _cell_length_c [11.3697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Dy2YZn] _chemical_formula_sum '[Dy4 Y2 Zn2]' _cell_volume [219.2799] _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 0.2121 1 Y Y1 2 0.0000 0.5000 0.0000 1 Zn Zn2 2 0.0000 0.5000 0.5000 1 ]
OQMD
1339900
SiRh2
data_[Si8Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [2.8381] _cell_length_b [15.9310] _cell_length_c [7.2651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [SiRh2] _chemical_formula_sum '[Si8 Rh16]' _cell_volume [328.4808] _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 [ Si Si0 4 0.0000 0.2191 0.2893 1 Si Si1 4 0.0000 0.4459 0.2564 1 Rh Rh2 4 0.0000 0.0199 0.4789 1 Rh Rh3 4 0.0000 0.1595 0.9071 1 Rh Rh4 4 0.0000 0.3248 0.0543 1 Rh Rh5 4 0.0000 0.3974 0.6996 1 ]
ALEX_PBE
agm004049547
In2FeSi
data_[In2Fe1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6871] _cell_length_b [3.6871] _cell_length_c [5.4121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [In2FeSi] _chemical_formula_sum '[In2 Fe1 Si1]' _cell_volume [73.5764] _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 [ In In0 2 0.5000 0.5000 0.2533 1 Fe Fe1 1 0.0000 0.0000 0.5000 1 Si Si2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002299176
Sr2MgPtO6
data_[Sr8Mg4Pt4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8712] _cell_length_b [7.8712] _cell_length_c [7.8712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2MgPtO6] _chemical_formula_sum '[Sr8 Mg4 Pt4 O24]' _cell_volume [487.6585] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2545 1 ]
ALEX_PBE
agm003862725
MgMnCr2
data_[Mg1Mn1Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9533] _cell_length_b [2.9533] _cell_length_c [6.3599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgMnCr2] _chemical_formula_sum '[Mg1 Mn1 Cr2]' _cell_volume [55.4702] _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 0.5064 1 Mn Mn1 1 0.5000 0.5000 0.7842 1 Cr Cr2 1 0.0000 0.0000 0.0003 1 Cr Cr3 1 0.5000 0.5000 0.2092 1 ]
OQMD
1284017
V2SiSe4
data_[V16Si8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.6363] _cell_length_b [10.6363] _cell_length_c [10.6363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [V2SiSe4] _chemical_formula_sum '[V16 Si8 Se32]' _cell_volume [1203.2985] _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 [ V V0 16 0.1250 0.1250 0.6250 1 Si Si1 8 0.0000 0.0000 0.0000 1 Se Se2 32 0.1169 0.1169 0.3831 1 ]
ALEX_PBE
agm004631832
Pr6NdSm3Y2
data_[Pr12Nd2Sm6Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3670] _cell_length_b [11.0310] _cell_length_c [12.0924] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1095] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6NdSm3Y2] _chemical_formula_sum '[Pr12 Nd2 Sm6 Y4]' _cell_volume [836.1198] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2497 0.3333 0.7503 1 Pr Pr1 4 0.2497 0.0000 0.7507 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Sm Sm3 4 0.0000 0.1666 0.5000 1 Sm Sm4 2 0.0000 0.5000 0.5000 1 Y Y5 4 0.0000 0.3334 0.0000 1 ]