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alldb_clean

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8.78k
ALEX_PBE
agm002392701
Al3TlSn
data_[Al3Tl1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2433] _cell_length_b [5.2433] _cell_length_c [5.2433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Al3TlSn] _chemical_formula_sum '[Al3 Tl1 Sn1]' _cell_volume [144.1504] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 3 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm004129682
CdAg2P
data_[Cd2Ag4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0220] _cell_length_b [4.0220] _cell_length_c [8.4159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CdAg2P] _chemical_formula_sum '[Cd2 Ag4 P2]' _cell_volume [136.1383] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Ag Ag1 2 0.0000 0.0000 0.5000 1 Ag Ag2 2 0.0000 0.5000 0.7500 1 P P3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003535321
Er8ScSn2
data_[Er16Sc2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6527] _cell_length_b [14.8093] _cell_length_c [5.6218] _cell_angle_alpha [90.0000] _cell_angle_beta [115.7636] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er8ScSn2] _chemical_formula_sum '[Er16 Sc2 Sn4]' _cell_volume [648.7666] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2092 0.1137 0.1166 1 Er Er1 4 0.0000 0.2142 0.5000 1 Er Er2 4 0.1025 0.5000 0.3005 1 Sc Sc3 2 0.0000 0.0000 0.5000 1 Sn Sn4 4 0.0000 0.3047 0.0000 1 ]
ALEX_PBE
agm001408436
CaNdGdEr
data_[Ca4Nd4Gd4Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1925] _cell_length_b [8.1925] _cell_length_c [8.1925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaNdGdEr] _chemical_formula_sum '[Ca4 Nd4 Gd4 Er4]' _cell_volume [549.8624] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Nd Nd1 4 0.2500 0.2500 0.2500 1 Gd Gd2 4 0.2500 0.2500 0.7500 1 Er Er3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004198357
Ta2HgMo
data_[Ta6Hg3Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9161] _cell_length_b [2.9161] _cell_length_c [30.2156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ta2HgMo] _chemical_formula_sum '[Ta6 Hg3 Mo3]' _cell_volume [222.5147] _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 [ Ta Ta0 3 0.0000 0.0000 0.0014 1 Ta Ta1 3 0.0000 0.0000 0.2510 1 Hg Hg2 3 0.0000 0.0000 0.4986 1 Mo Mo3 3 0.0000 0.0000 0.7490 1 ]
ALEX_PBE
agm005148946
TbDyAs2Rh5
data_[Tb1Dy1As2Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2330] _cell_length_b [4.2330] _cell_length_c [8.7977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbDyAs2Rh5] _chemical_formula_sum '[Tb1 Dy1 As2 Rh5]' _cell_volume [157.6426] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Dy Dy1 1 0.0000 0.0000 0.0000 1 As As2 2 0.5000 0.5000 0.1459 1 Rh Rh3 4 0.0000 0.5000 0.2677 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002871614
CsHf2O
data_[Cs8Hf16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.7207] _cell_length_b [9.7207] _cell_length_c [9.7207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CsHf2O] _chemical_formula_sum '[Cs8 Hf16 O8]' _cell_volume [918.5384] _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 [ Cs Cs0 8 0.0000 0.0000 0.5000 1 Hf Hf1 16 0.1250 0.1250 0.1250 1 O O2 8 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005911415
La5Os2Pt
data_[La20Os8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.8904] _cell_length_b [7.8904] _cell_length_c [13.8611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [La5Os2Pt] _chemical_formula_sum '[La20 Os8 Pt4]' _cell_volume [862.9731] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 16 0.1680 0.3320 0.8635 1 La La1 4 0.0000 0.0000 0.0000 1 Os Os2 8 0.1327 0.3673 0.5000 1 Pt Pt3 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm003609949
KAgHg
data_[K4Ag4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7855] _cell_length_b [4.7970] _cell_length_c [6.5647] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0897] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KAgHg] _chemical_formula_sum '[K4 Ag4 Hg4]' _cell_volume [382.7212] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1070 0.0000 0.7967 1 Ag Ag1 4 0.2192 0.0000 0.3801 1 Hg Hg2 4 0.0981 0.5000 0.2009 1 ]
ALEX_PBE
agm003517318
CaDy2Cl8
data_[Ca2Dy4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.2721] _cell_length_b [9.2137] _cell_length_c [7.1650] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5017] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaDy2Cl8] _chemical_formula_sum '[Ca2 Dy4 Cl16]' _cell_volume [926.3998] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.1876 0.0000 0.6669 1 Cl Cl2 8 0.0999 0.1965 0.8141 1 Cl Cl3 4 0.1398 0.5000 0.2311 1 Cl Cl4 4 0.1518 0.0000 0.3047 1 ]
ALEX_PBE
agm004754065
RbPu(SbAu)2
data_[Rb1Pu1Sb2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.7288] _cell_length_b [4.7288] _cell_length_c [9.3699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [RbPu(SbAu)2] _chemical_formula_sum '[Rb1 Pu1 Sb2 Au2]' _cell_volume [181.4527] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Pu Pu1 1 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.3333 0.6667 0.7111 1 Au Au3 2 0.3333 0.6667 0.3154 1 ]
ALEX_PBE
agm002883000
Ca2FeS
data_[Ca8Fe4S4] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6166] _cell_length_b [7.6166] _cell_length_c [7.3726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ca2FeS] _chemical_formula_sum '[Ca8 Fe4 S4]' _cell_volume [427.7104] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2205 0.7500 0.6250 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002178828
TlPRh5
data_[Tl1P1Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9819] _cell_length_b [3.9819] _cell_length_c [6.7860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlPRh5] _chemical_formula_sum '[Tl1 P1 Rh5]' _cell_volume [107.5977] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.5000 0.3026 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005856452
Tb2ThPd3
data_[Tb4Th2Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0324] _cell_length_b [15.1373] _cell_length_c [3.5797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb2ThPd3] _chemical_formula_sum '[Tb4 Th2 Pd6]' _cell_volume [272.6909] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.3285 0.5000 1 Th Th1 2 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.1635 0.0000 1 Pd Pd3 2 0.0000 0.5000 0.0000 1 ]
MP
mp-768204
Li2Fe2S3
data_[Li16Fe16S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.0739] _cell_length_b [12.0028] _cell_length_c [6.5158] _cell_angle_alpha [90.0000] _cell_angle_beta [116.9782] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2Fe2S3] _chemical_formula_sum '[Li16 Fe16 S24]' _cell_volume [980.9060] _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 [ Li Li0 8 0.0927 0.0836 0.5449 1 Li Li1 4 0.0000 0.2774 0.2500 1 Li Li2 4 0.0000 0.4232 0.7500 1 Fe Fe3 8 0.1891 0.2520 0.1012 1 Fe Fe4 8 0.2076 0.4211 0.6247 1 S S5 8 0.1108 0.1038 0.1889 1 S S6 8 0.1231 0.2711 0.7025 1 S S7 8 0.1384 0.4198 0.2180 1 ]
ALEX_PBE
agm005816995
LiNd2Ge3
data_[Li8Nd16Ge24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [8.3786] _cell_length_b [8.5369] _cell_length_c [14.7052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [LiNd2Ge3] _chemical_formula_sum '[Li8 Nd16 Ge24]' _cell_volume [1051.8183] _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 [ Li Li0 8 0.0000 0.0000 0.3338 1 Nd Nd1 8 0.2394 0.0000 0.0000 1 Nd Nd2 8 0.2500 0.2500 0.2500 1 Ge Ge3 16 0.0000 0.2404 0.4150 1 Ge Ge4 8 0.0000 0.0000 0.1697 1 ]
ALEX_PBE
agm002661851
Ti2TlCl
data_[Ti8Tl4Cl4] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7348] _cell_length_b [6.7348] _cell_length_c [6.7348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ti2TlCl] _chemical_formula_sum '[Ti8 Tl4 Cl4]' _cell_volume [305.4691] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003370939
Tm12Tl5Ir2
data_[Tm24Tl10Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7294] _cell_length_b [7.5246] _cell_length_c [9.5697] _cell_angle_alpha [90.0000] _cell_angle_beta [104.9388] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm12Tl5Ir2] _chemical_formula_sum '[Tm24 Tl10 Ir4]' _cell_volume [1163.9331] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.1489 0.2508 0.5723 1 Tm Tm1 8 0.1639 0.2600 0.0927 1 Tm Tm2 4 0.0045 0.5000 0.2433 1 Tm Tm3 4 0.0129 0.0000 0.8292 1 Tl Tl4 4 0.1891 0.5000 0.8382 1 Tl Tl5 4 0.2002 0.5000 0.3622 1 Tl Tl6 2 0.0000 0.0000 0.5000 1 Ir Ir7 4 0.0000 0.2902 0.0000 1 ]
ALEX_PBE
agm004438656
AlCr2Ag
data_[Al3Cr6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.6831] _cell_length_b [2.6831] _cell_length_c [27.1427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AlCr2Ag] _chemical_formula_sum '[Al3 Cr6 Ag3]' _cell_volume [169.2229] _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 [ Al Al0 3 0.0000 0.0000 0.0000 1 Cr Cr1 6 0.0000 0.0000 0.2543 1 Ag Ag2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001259649
ScTiN
data_[Sc1Ti1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.1136] _cell_length_b [3.1136] _cell_length_c [5.0961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ScTiN] _chemical_formula_sum '[Sc1 Ti1 N1]' _cell_volume [42.7859] _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 0.6667 0.3333 0.7607 1 Ti Ti1 1 0.0000 0.0000 0.2259 1 N N2 1 0.3333 0.6667 0.0135 1 ]
ALEX_PBE
agm002182077
VS2
data_[V6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1872] _cell_length_b [3.1872] _cell_length_c [39.3490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [VS2] _chemical_formula_sum '[V6 S12]' _cell_volume [346.1657] _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 [ V V0 6 0.0000 0.0000 0.4175 1 S S1 6 0.0000 0.0000 0.1215 1 S S2 6 0.0000 0.0000 0.2865 1 ]
ALEX_PBE
agm001944807
LaHo2Cu
data_[La3Ho6Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6607] _cell_length_b [3.6607] _cell_length_c [29.7198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaHo2Cu] _chemical_formula_sum '[La3 Ho6 Cu3]' _cell_volume [344.9153] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 -0.0000 -0.0000 0.5000 1 Ho Ho1 6 0.0000 0.0000 0.2685 1 Cu Cu2 3 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-701395
HPd
data_[H2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7912] _cell_length_b [2.4864] _cell_length_c [4.8232] _cell_angle_alpha [90.0000] _cell_angle_beta [96.5093] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [HPd] _chemical_formula_sum '[H2 Pd2]' _cell_volume [33.2577] _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 [ Pd Pd0 2 0.2133 0.0000 0.2757 1 H H1 2 0.3316 0.0000 0.8925 1 ]
OQMD
448692
ZnCrMo2
data_[Zn4Cr4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1079] _cell_length_b [6.1079] _cell_length_c [6.1079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnCrMo2] _chemical_formula_sum '[Zn4 Cr4 Mo8]' _cell_volume [227.8683] _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 [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Mo Mo2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001645839
TiInTc2C
data_[Ti1In1Tc2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1670] _cell_length_b [4.1670] _cell_length_c [4.1624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiInTc2C] _chemical_formula_sum '[Ti1 In1 Tc2 C1]' _cell_volume [72.2739] _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 0.0000 0.0000 0.5000 1 In In1 1 0.5000 0.5000 0.5000 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001063267
HfThTc
data_[Hf3Th3Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Th 1.3000 1.8000 1.0800 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5002] _cell_length_b [7.5002] _cell_length_c [4.2330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [HfThTc] _chemical_formula_sum '[Hf3 Th3 Tc3]' _cell_volume [206.2163] _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 0.2404 0.0000 1 Th Th1 3 0.0000 0.5702 0.5000 1 Tc Tc2 2 0.3333 0.6667 0.0000 1 Tc Tc3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005024336
CeNdY3Er
data_[Ce4Nd4Y12Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0701] _cell_length_b [15.1303] _cell_length_c [10.1192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeNdY3Er] _chemical_formula_sum '[Ce4 Nd4 Y12 Er4]' _cell_volume [776.2626] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.4991 0.7500 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Y Y2 8 0.0000 0.3348 0.5004 1 Y Y3 4 0.0000 0.1671 0.7500 1 Er Er4 4 0.0000 0.1665 0.2500 1 ]
ALEX_PBE
agm004265582
BaBeNi
data_[Ba1Be1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.9932] _cell_length_b [3.9932] _cell_length_c [4.8035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BaBeNi] _chemical_formula_sum '[Ba1 Be1 Ni1]' _cell_volume [66.3317] _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 0.6667 0.3333 0.0000 1 Be Be1 1 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm003581706
La3TbY7
data_[La3Tb1Y7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.1547] _cell_length_b [7.1547] _cell_length_c [8.8054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [La3TbY7] _chemical_formula_sum '[La3 Tb1 Y7]' _cell_volume [390.3588] _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 3 0.5003 0.0007 0.2174 1 Tb Tb1 1 0.6667 0.3333 0.5558 1 Y Y2 3 0.1672 0.8328 0.5557 1 Y Y3 3 0.3349 0.1675 0.8774 1 Y Y4 1 0.3333 0.6667 0.8777 1 ]
ALEX_PBE
agm001257369
Ba3Tl5I12
data_[Ba24Tl40I96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [20.2472] _cell_length_b [20.2472] _cell_length_c [20.2472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ba3Tl5I12] _chemical_formula_sum '[Ba24 Tl40 I96]' _cell_volume [8300.3789] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 24 0.0000 0.2500 0.1250 1 Tl Tl1 24 0.0000 0.2500 0.3750 1 Tl Tl2 16 0.0000 0.0000 0.0000 1 I I3 96 0.0171 0.0715 0.6532 1 ]
ALEX_PBE
agm004652177
Ca3Ce(ZrP3)2
data_[Ca6Ce2Zr4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8518] _cell_length_b [11.8748] _cell_length_c [7.0036] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0922] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3Ce(ZrP3)2] _chemical_formula_sum '[Ca6 Ce2 Zr4 P12]' _cell_volume [538.4915] _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 4 0.0000 0.1646 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.5000 1 Ce Ce2 2 0.0000 0.0000 0.0000 1 Zr Zr3 4 0.0000 0.3329 0.0000 1 P P4 8 0.2478 0.1720 0.2266 1 P P5 4 0.2313 0.5000 0.2261 1 ]
ALEX_PBE
agm005932328
Ho4Cd3Pd
data_[Ho4Cd3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6439] _cell_length_b [3.6439] _cell_length_c [14.8294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho4Cd3Pd] _chemical_formula_sum '[Ho4 Cd3 Pd1]' _cell_volume [196.9080] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.5000 0.5000 0.1110 1 Ho Ho1 2 0.5000 0.5000 0.3704 1 Cd Cd2 2 0.0000 0.0000 0.2437 1 Cd Cd3 1 0.0000 0.0000 0.5000 1 Pd Pd4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001182136
TbZn4Ni
data_[Tb4Zn16Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3120] _cell_length_b [7.3120] _cell_length_c [7.3120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbZn4Ni] _chemical_formula_sum '[Tb4 Zn16 Ni4]' _cell_volume [390.9394] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.7500 1 Zn Zn1 16 0.1261 0.1261 0.3739 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006134027
Ta6MnCr5
data_[Ta12Mn2Cr10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3617] _cell_length_b [6.1830] _cell_length_c [13.1568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ta6MnCr5] _chemical_formula_sum '[Ta12 Mn2 Cr10]' _cell_volume [354.8137] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 8 0.0000 0.2495 0.1661 1 Ta Ta1 4 0.0000 0.2510 0.5000 1 Mn Mn2 2 0.0000 0.0000 0.0000 1 Cr Cr3 4 0.0000 0.0000 0.3337 1 Cr Cr4 4 0.0000 0.5000 0.3333 1 Cr Cr5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002398532
Al3AsRh
data_[Al3As1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6833] _cell_length_b [4.6833] _cell_length_c [4.6833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Al3AsRh] _chemical_formula_sum '[Al3 As1 Rh1]' _cell_volume [102.7207] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 3 0.0000 0.0000 0.5000 1 As As1 1 0.5000 0.5000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001230392
VIrRh2
data_[V1Ir1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8073] _cell_length_b [3.8073] _cell_length_c [3.8430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VIrRh2] _chemical_formula_sum '[V1 Ir1 Rh2]' _cell_volume [55.7066] _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 [ V V0 1 0.0000 0.0000 0.5000 1 Ir Ir1 1 0.5000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004971093
Rb2TbAuI6
data_[Rb4Tb2Au2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.8212] _cell_length_b [13.0266] _cell_length_c [10.7032] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5549] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2TbAuI6] _chemical_formula_sum '[Rb4 Tb2 Au2 I12]' _cell_volume [975.4407] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0371 0.7076 0.3886 1 Tb Tb1 2 0.5000 0.0000 0.5000 1 Au Au2 2 0.0000 0.0000 0.5000 1 I I3 4 0.1602 0.5597 0.7265 1 I I4 4 0.3107 0.5886 0.1821 1 I I5 4 0.3353 0.2129 0.4854 1 ]
ALEX_PBE
agm001440088
NbCo2PtI
data_[Nb1Co2Pt1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4797] _cell_length_b [4.4797] _cell_length_c [5.0104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbCo2PtI] _chemical_formula_sum '[Nb1 Co2 Pt1 I1]' _cell_volume [100.5483] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 I I3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003908945
LaPBr2
data_[La3P3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6777] _cell_length_b [3.6777] _cell_length_c [29.8785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaPBr2] _chemical_formula_sum '[La3 P3 Br6]' _cell_volume [349.9727] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 -0.0000 -0.0000 0.5000 1 P P1 3 0.0000 0.0000 0.0000 1 Br Br2 6 0.0000 0.0000 0.7639 1 ]
ALEX_PBE
agm004024020
Sr2PRu
data_[Sr8P4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0230] _cell_length_b [7.0230] _cell_length_c [7.0230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr2PRu] _chemical_formula_sum '[Sr8 P4 Ru4]' _cell_volume [346.3958] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Sr Sr1 4 0.2500 0.2500 0.2500 1 P P2 4 0.2500 0.2500 0.7500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005010322
LiSnBrF2
data_[Li2Sn2Br2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9484] _cell_length_b [4.3320] _cell_length_c [7.8821] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0031] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiSnBrF2] _chemical_formula_sum '[Li2 Sn2 Br2 F4]' _cell_volume [215.0225] _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 0.3463 0.7500 0.4324 1 Sn Sn1 2 0.2554 0.2500 0.7219 1 Br Br2 2 0.3040 0.7500 0.0849 1 F F3 2 0.2076 0.7500 0.5960 1 F F4 2 0.3511 0.2500 0.4853 1 ]
ALEX_PBE
agm005594896
Ag4Br2Cl3
data_[Ag8Br4Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9358] _cell_length_b [3.8324] _cell_length_c [9.7430] _cell_angle_alpha [90.0000] _cell_angle_beta [112.6038] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag4Br2Cl3] _chemical_formula_sum '[Ag8 Br4 Cl6]' _cell_volume [445.9125] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0923 0.5000 0.3839 1 Ag Ag1 4 0.2043 0.0000 0.8036 1 Br Br2 4 0.0980 0.5000 0.8944 1 Cl Cl3 4 0.2113 0.0000 0.3148 1 Cl Cl4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001394958
HoMgSbPd
data_[Ho4Mg4Sb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0516] _cell_length_b [7.0516] _cell_length_c [7.0516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoMgSbPd] _chemical_formula_sum '[Ho4 Mg4 Sb4 Pd4]' _cell_volume [350.6476] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.2500 0.2500 0.7500 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005893563
Pu2In8Pd
data_[Pu2In8Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7024] _cell_length_b [4.7024] _cell_length_c [12.1705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pu2In8Pd] _chemical_formula_sum '[Pu2 In8 Pd1]' _cell_volume [269.1228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.3097 1 In In1 4 0.0000 0.5000 0.1263 1 In In2 2 0.0000 0.5000 0.5000 1 In In3 2 0.5000 0.5000 0.3102 1 Pd Pd4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005428400
LaHg4Te
data_[La4Hg16Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.7286] _cell_length_b [8.7286] _cell_length_c [8.7286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaHg4Te] _chemical_formula_sum '[La4 Hg16 Te4]' _cell_volume [665.0133] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1 Hg Hg1 16 0.1255 0.1255 0.6255 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006111283
DyMg5Tl6
data_[Dy2Mg10Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1598] _cell_length_b [15.8662] _cell_length_c [7.3533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [DyMg5Tl6] _chemical_formula_sum '[Dy2 Mg10 Tl12]' _cell_volume [601.9960] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.3263 0.5000 1 Mg Mg2 4 0.0000 0.3370 0.0000 1 Mg Mg3 2 0.0000 0.0000 0.5000 1 Tl Tl4 8 0.0000 0.1676 0.2519 1 Tl Tl5 4 0.0000 0.5000 0.2684 1 ]
OQMD
990466
RbYMg
data_[Rb4Y4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0234] _cell_length_b [8.0234] _cell_length_c [8.0234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbYMg] _chemical_formula_sum '[Rb4 Y4 Mg4]' _cell_volume [516.5090] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003527016
Cr2Pd8Pt
data_[Cr4Pd16Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1309] _cell_length_b [3.8354] _cell_length_c [6.1690] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6173] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cr2Pd8Pt] _chemical_formula_sum '[Cr4 Pd16 Pt2]' _cell_volume [323.5231] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.2309 0.0000 0.6121 1 Pd Pd1 4 0.0493 0.0000 0.7294 1 Pd Pd2 4 0.0972 0.5000 0.4597 1 Pd Pd3 4 0.1430 0.0000 0.1977 1 Pd Pd4 4 0.1841 0.5000 0.9111 1 Pt Pt5 2 0.0000 0.5000 0.0000 1 ]
OQMD
747556
SnPt2Rh
data_[Sn4Pt8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4129] _cell_length_b [6.4129] _cell_length_c [6.4129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SnPt2Rh] _chemical_formula_sum '[Sn4 Pt8 Rh4]' _cell_volume [263.7296] _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 [ Sn Sn0 4 0.0000 0.0000 0.5000 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
QE_TB
JQE-512938
IF
data_[I2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4906] _cell_length_b [4.1585] _cell_length_c [3.4524] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [IF] _chemical_formula_sum '[I2 F2]' _cell_volume [84.4325] _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 [ I I0 2 0.0000 0.0000 0.0000 1 F F1 2 0.0000 0.5000 0.5000 1 ]
OQMD
1729337
CrIn2(IBr2)2
data_[Cr2In4I4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.6815] _cell_length_b [7.6815] _cell_length_c [9.8381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CrIn2(IBr2)2] _chemical_formula_sum '[Cr2 In4 I4 Br8]' _cell_volume [580.5082] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.5000 0.2500 1 I I2 4 0.0000 0.0000 0.2724 1 Br Br3 8 0.2278 0.2278 0.0000 1 ]
ALEX_SCAN
agm002447402
Ca3ZnCl
data_[Ca3Zn1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6313] _cell_length_b [5.6313] _cell_length_c [5.6313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3ZnCl] _chemical_formula_sum '[Ca3 Zn1 Cl1]' _cell_volume [178.5814] _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 Zn Zn1 1 0.0000 0.0000 0.0000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001667595
Hf2CoAuN
data_[Hf2Co1Au1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4285] _cell_length_b [4.4285] _cell_length_c [3.8345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2CoAuN] _chemical_formula_sum '[Hf2 Co1 Au1 N1]' _cell_volume [75.2026] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.5000 0.0000 1 Co Co1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001119522
CsAcPt2
data_[Cs1Ac1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ac 1.1000 1.9500 1.2600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8494] _cell_length_b [3.8494] _cell_length_c [8.4060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsAcPt2] _chemical_formula_sum '[Cs1 Ac1 Pt2]' _cell_volume [124.5571] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Ac Ac1 1 0.5000 0.5000 0.0000 1 Pt Pt2 2 0.0000 0.0000 0.1864 1 ]
ALEX_PBE
agm003678368
Tb5PmIn6
data_[Tb10Pm2In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.3623] _cell_length_b [7.5278] _cell_length_c [16.1050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb5PmIn6] _chemical_formula_sum '[Tb10 Pm2 In12]' _cell_volume [650.0966] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.3327 1 Tb Tb1 4 0.0000 0.5000 0.3353 1 Tb Tb2 2 0.0000 0.5000 0.0000 1 Pm Pm3 2 0.0000 0.0000 0.0000 1 In In4 8 0.0000 0.2531 0.1683 1 In In5 4 0.0000 0.2440 0.5000 1 ]
ALEX_PBE
agm002195876
Yb3MnAl3Ge2
data_[Yb3Mn1Al3Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9452] _cell_length_b [6.9452] _cell_length_c [4.3062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Yb3MnAl3Ge2] _chemical_formula_sum '[Yb3 Mn1 Al3 Ge2]' _cell_volume [179.8844] _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 [ Yb Yb0 3 0.0000 0.5796 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Al Al2 3 0.0000 0.2347 0.5000 1 Ge Ge3 2 0.3333 0.6667 0.5000 1 ]
OQMD
362674
Sc2TlRe
data_[Sc8Tl4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7523] _cell_length_b [6.7523] _cell_length_c [6.7523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2TlRe] _chemical_formula_sum '[Sc8 Tl4 Re4]' _cell_volume [307.8677] _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 [ Sc Sc0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-699564
PdBr2
data_[Pd1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.4061] _cell_length_b [3.4061] _cell_length_c [6.4656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PdBr2] _chemical_formula_sum '[Pd1 Br2]' _cell_volume [64.9597] _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 [ Pd Pd0 1 0.0000 0.0000 0.0000 1 Br Br1 2 0.3333 0.6667 0.2424 1 ]
ALEX_PBE
agm003315128
Nd2Sm5Dy2
data_[Nd8Sm20Dy8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [14.9965] _cell_length_b [11.9461] _cell_length_c [6.8332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Nd2Sm5Dy2] _chemical_formula_sum '[Nd8 Sm20 Dy8]' _cell_volume [1224.1642] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.1265 0.0025 0.9405 1 Sm Sm1 8 0.0524 0.7493 0.2920 1 Sm Sm2 8 0.1433 0.2346 0.6183 1 Sm Sm3 4 0.2500 0.7424 0.5916 1 Dy Dy4 4 0.0000 0.0000 0.4716 1 Dy Dy5 4 0.2500 0.0086 0.3992 1 ]
OQMD
367511
Na2LaBe
data_[Na8La4Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2905] _cell_length_b [7.2905] _cell_length_c [7.2905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2LaBe] _chemical_formula_sum '[Na8 La4 Be4]' _cell_volume [387.5079] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 La La1 4 0.0000 0.0000 0.0000 1 Be Be2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004746010
KTl(InBi)2
data_[K1Tl1In2Bi2] 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 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.5024] _cell_length_b [5.5024] _cell_length_c [7.8634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [KTl(InBi)2] _chemical_formula_sum '[K1 Tl1 In2 Bi2]' _cell_volume [206.1821] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 In In2 2 0.3333 0.6667 0.6626 1 Bi Bi3 2 0.3333 0.6667 0.2661 1 ]
ALEX_PBE
agm001349104
DyZnAgRh
data_[Dy4Zn4Ag4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6545] _cell_length_b [6.6545] _cell_length_c [6.6545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyZnAgRh] _chemical_formula_sum '[Dy4 Zn4 Ag4 Rh4]' _cell_volume [294.6743] _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 [ Dy Dy0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm002337541
TmGa2Pd3
data_[Tm1Ga2Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.4568] _cell_length_b [5.4568] _cell_length_c [3.9340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [TmGa2Pd3] _chemical_formula_sum '[Tm1 Ga2 Pd3]' _cell_volume [101.4475] _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 [ Tm Tm0 1 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.3333 0.6667 0.0000 1 Pd Pd2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004517107
Th2Ga4NiPt3
data_[Th2Ga4Ni1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2758] _cell_length_b [4.2758] _cell_length_c [10.3882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Th2Ga4NiPt3] _chemical_formula_sum '[Th2 Ga4 Ni1 Pt3]' _cell_volume [189.9207] _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 [ Th Th0 2 0.0000 0.5000 0.7486 1 Ga Ga1 2 0.0000 0.5000 0.3777 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Ga Ga3 1 0.5000 0.5000 0.0000 1 Ni Ni4 1 0.5000 0.5000 0.5000 1 Pt Pt5 2 0.0000 0.5000 0.1388 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006022318
Na6TlIn3
data_[Na12Tl2In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [12.4151] _cell_length_b [3.4718] _cell_length_c [13.7834] _cell_angle_alpha [90.0000] _cell_angle_beta [101.1906] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Na6TlIn3] _chemical_formula_sum '[Na12 Tl2 In6]' _cell_volume [582.8057] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0035 0.2500 0.1906 1 Na Na1 2 0.1556 0.7500 0.3871 1 Na Na2 2 0.2266 0.2500 0.7903 1 Na Na3 2 0.2846 0.2500 0.2171 1 Na Na4 2 0.3092 0.2500 0.5795 1 Na Na5 2 0.3675 0.7500 0.0167 1 Tl Tl6 2 0.4589 0.7500 0.7786 1 In In7 2 0.0690 0.7500 0.5916 1 In In8 2 0.1157 0.2500 0.0028 1 In In9 2 0.4275 0.7500 0.4081 1 ]
ALEX_PBE
agm003333598
Pm4Sm2Dy3
data_[Pm16Sm8Dy12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.4278] _cell_length_b [11.7624] _cell_length_c [6.2097] _cell_angle_alpha [90.0000] _cell_angle_beta [96.1483] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pm4Sm2Dy3] _chemical_formula_sum '[Pm16 Sm8 Dy12]' _cell_volume [1193.0061] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.0473 0.1404 0.0139 1 Pm Pm1 8 0.2136 0.3592 0.8472 1 Sm Sm2 8 0.1190 0.3602 0.3189 1 Dy Dy3 8 0.1670 0.0993 0.5819 1 Dy Dy4 4 0.0000 0.4006 0.7500 1 ]
ALEX_PBE
agm004617389
Ce2Pm3ThTe6
data_[Ce4Pm6Th2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.5580] _cell_length_b [4.4493] _cell_length_c [8.9998] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0547] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Pm3ThTe6] _chemical_formula_sum '[Ce4 Pm6 Th2 Te12]' _cell_volume [759.7225] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1660 0.0000 0.3322 1 Pm Pm1 4 0.1655 0.0000 0.8339 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Th Th3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.0004 0.0000 0.7478 1 Te Te5 4 0.1666 0.5000 0.5845 1 Te Te6 4 0.1678 0.5000 0.0828 1 ]
ALEX_PBE
agm001395876
HfZrInPd
data_[Hf4Zr4In4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8902] _cell_length_b [6.8902] _cell_length_c [6.8902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfZrInPd] _chemical_formula_sum '[Hf4 Zr4 In4 Pd4]' _cell_volume [327.1155] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 In In2 4 0.2500 0.2500 0.7500 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005553487
Nd2Ga2Pt3
data_[Nd8Ga8Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1561] _cell_length_b [19.3737] _cell_length_c [7.2634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nd2Ga2Pt3] _chemical_formula_sum '[Nd8 Ga8 Pt12]' _cell_volume [584.8434] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0581 0.2500 1 Nd Nd1 4 0.0000 0.1519 0.7500 1 Ga Ga2 8 0.0000 0.3079 0.5553 1 Pt Pt3 8 0.0000 0.4344 0.0523 1 Pt Pt4 4 0.0000 0.2249 0.2500 1 ]
ALEX_PBE
agm005968755
Pr2CuCl2
data_[Pr6Cu3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1079] _cell_length_b [4.1079] _cell_length_c [31.6540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2CuCl2] _chemical_formula_sum '[Pr6 Cu3 Cl6]' _cell_volume [462.5872] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.0000 0.3898 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 Cl Cl2 6 0.0000 0.0000 0.7771 1 ]
ALEX_PBE
agm003285951
Tl13As2
data_[Tl13As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5876] _cell_length_b [8.2482] _cell_length_c [9.3159] _cell_angle_alpha [65.1358] _cell_angle_beta [86.6000] _cell_angle_gamma [84.6216] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Tl13As2] _chemical_formula_sum '[Tl13 As2]' _cell_volume [457.1361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0353 0.4749 0.6997 1 Tl Tl1 2 0.2364 0.0023 0.6061 1 Tl Tl2 2 0.2411 0.1941 0.1887 1 Tl Tl3 2 0.2680 0.6395 0.9544 1 Tl Tl4 2 0.4685 0.1894 0.8340 1 Tl Tl5 2 0.4716 0.3789 0.3967 1 Tl Tl6 1 0.0000 0.0000 0.0000 1 As As7 2 0.1699 0.8025 0.3834 1 ]
ALEX_PBE
agm001169271
Ho5(HgBi4)3
data_[Ho40Hg24Bi96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [18.3320] _cell_length_b [18.3320] _cell_length_c [18.3320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ho5(HgBi4)3] _chemical_formula_sum '[Ho40 Hg24 Bi96]' _cell_volume [6160.6981] _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 [ Ho Ho0 24 0.0000 0.2500 0.3750 1 Ho Ho1 16 0.0000 0.0000 0.0000 1 Hg Hg2 24 0.0000 0.2500 0.1250 1 Bi Bi3 96 0.0370 0.0920 0.6389 1 ]
ALEX_PBE
agm004749333
TbGa2CuPd2
data_[Tb1Ga2Cu1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5128] _cell_length_b [4.5128] _cell_length_c [5.5491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbGa2CuPd2] _chemical_formula_sum '[Tb1 Ga2 Cu1 Pd2]' _cell_volume [113.0106] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Pd Pd3 2 0.5000 0.5000 0.2584 1 ]
ALEX_PBE
agm002033828
ZrHgBi
data_[Zr2Hg2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [3.3175] _cell_length_b [5.4517] _cell_length_c [8.3930] _cell_angle_alpha [90.0000] _cell_angle_beta [101.1895] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [ZrHgBi] _chemical_formula_sum '[Zr2 Hg2 Bi2]' _cell_volume [148.9129] _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 0.0901 0.1881 0.6829 1 Hg Hg1 2 0.2536 0.5246 0.0073 1 Bi Bi2 2 0.4303 0.1802 0.3546 1 ]
OQMD
373484
Sm2MnHg
data_[Sm8Mn4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2193] _cell_length_b [7.2193] _cell_length_c [7.2193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sm2MnHg] _chemical_formula_sum '[Sm8 Mn4 Hg4]' _cell_volume [376.2645] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.2500 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002378718
YCoP
data_[Y4Co4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [3.8414] _cell_length_b [3.8414] _cell_length_c [13.1674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [YCoP] _chemical_formula_sum '[Y4 Co4 P4]' _cell_volume [194.2986] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.2503 1 Co Co1 4 0.0000 0.0000 0.8376 1 P P2 4 0.0000 0.0000 0.6696 1 ]
ALEX_PBE
agm002344596
Mg(MnGe)2
data_[Mg2Mn4Ge4] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0641] _cell_length_b [7.0641] _cell_length_c [2.8963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg(MnGe)2] _chemical_formula_sum '[Mg2 Mn4 Ge4]' _cell_volume [144.5288] _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 0.0000 1 Mn Mn1 4 0.1452 0.6452 0.5000 1 Ge Ge2 4 0.1470 0.3530 0.0000 1 ]
ALEX_PBE
agm005614094
AlCrGa
data_[Al8Cr8Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [4.8114] _cell_length_b [8.6198] _cell_length_c [8.0888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [AlCrGa] _chemical_formula_sum '[Al8 Cr8 Ga8]' _cell_volume [335.4654] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.0000 0.0000 0.6449 1 Cr Cr1 8 0.0000 0.0000 0.3155 1 Ga Ga2 8 0.0000 0.0000 0.9889 1 ]
OQMD
1354926
RbDyHgSe3
data_[Rb4Dy4Hg4Se12] 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 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4559] _cell_length_b [4.2252] _cell_length_c [9.3685] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2925] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbDyHgSe3] _chemical_formula_sum '[Rb4 Dy4 Hg4 Se12]' _cell_volume [713.8075] _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 0.1447 0.0000 0.5665 1 Dy Dy1 4 0.1718 0.0000 0.0762 1 Hg Hg2 4 0.0162 0.5000 0.2223 1 Se Se3 4 0.1686 0.5000 0.2809 1 Se Se4 4 0.1707 0.5000 0.8693 1 Se Se5 2 0.0000 0.0000 0.0000 1 Se Se6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001464829
Tl2BiPC
data_[Tl2Bi1P1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1613] _cell_length_b [6.1613] _cell_length_c [3.4898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2BiPC] _chemical_formula_sum '[Tl2 Bi1 P1 C1]' _cell_volume [132.4787] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004071108
SrTeSe
data_[Sr1Te1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.1219] _cell_length_b [5.1219] _cell_length_c [4.3344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SrTeSe] _chemical_formula_sum '[Sr1 Te1 Se1]' _cell_volume [98.4730] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.6667 0.3333 0.0000 1 Te Te1 1 0.3333 0.6667 0.5000 1 Se Se2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005698320
Ac6CdNi2
data_[Ac24Cd4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.1369] _cell_length_b [10.8010] _cell_length_c [11.1390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac6CdNi2] _chemical_formula_sum '[Ac24 Cd4 Ni8]' _cell_volume [1219.5806] _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 8 0.0000 0.1965 0.2717 1 Ac Ac1 8 0.1854 0.5000 0.3274 1 Ac Ac2 8 0.2031 0.6769 0.0000 1 Cd Cd3 2 0.0000 0.0000 0.0000 1 Cd Cd4 2 0.0000 0.0000 0.5000 1 Ni Ni5 4 0.0000 0.3539 0.5000 1 Ni Ni6 4 0.0000 0.5000 0.1198 1 ]
OQMD
1230409
SnN
data_[Sn1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.2672] _cell_length_b [3.2672] _cell_length_c [3.0998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SnN] _chemical_formula_sum '[Sn1 N1]' _cell_volume [28.6556] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.0000 0.0000 0.0000 1 N N1 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm004827228
Pm4CSCl2
data_[Pm4C1S1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9294] _cell_length_b [3.8828] _cell_length_c [7.1907] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0786] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pm4CSCl2] _chemical_formula_sum '[Pm4 C1 S1 Cl2]' _cell_volume [183.9179] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.2689 0.5000 0.7059 1 Pm Pm1 2 0.2910 0.0000 0.3008 1 C C2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.5000 1 Cl Cl4 1 0.0000 0.5000 0.0000 1 Cl Cl5 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm002577787
CsPtRh3
data_[Cs1Pt1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8672] _cell_length_b [4.8672] _cell_length_c [4.8672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsPtRh3] _chemical_formula_sum '[Cs1 Pt1 Rh3]' _cell_volume [115.3039] _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 Rh Rh1 3 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004463327
MnTe
data_[Mn4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.3265] _cell_length_b [6.3265] _cell_length_c [4.6920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [MnTe] _chemical_formula_sum '[Mn4 Te4]' _cell_volume [187.7929] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.1058 0.1058 0.5000 1 Te Te1 4 0.2237 0.2237 0.0000 1 ]
ALEX_PBE
agm003834904
BaMgAs2
data_[Ba1Mg1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8335] _cell_length_b [3.8335] _cell_length_c [6.8855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaMgAs2] _chemical_formula_sum '[Ba1 Mg1 As2]' _cell_volume [101.1848] _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 Mg Mg1 1 0.0000 0.0000 0.5000 1 As As2 2 0.5000 0.5000 0.3133 1 ]
ALEX_PBE
agm004750506
Tb2HoPaRu2
data_[Tb8Ho4Pa4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Pa 1.5000 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.8086] _cell_length_b [13.6173] _cell_length_c [6.7179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Tb2HoPaRu2] _chemical_formula_sum '[Tb8 Ho4 Pa4 Ru8]' _cell_volume [622.8389] _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 0.2079 0.3058 0.5000 1 Ho Ho1 4 0.0000 0.0000 0.2500 1 Pa Pa2 4 0.0000 0.5000 0.2500 1 Ru Ru3 8 0.2077 0.6027 0.5000 1 ]
JARVIS-DFT
JVASP-67101
MnBe2Tc
data_[Mn1Be2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9189] _cell_length_b [2.9189] _cell_length_c [4.8660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnBe2Tc] _chemical_formula_sum '[Mn1 Be2 Tc1]' _cell_volume [41.4571] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Be Be1 2 0.5000 0.5000 0.2301 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 ]
OQMD
922608
AcCeDy
data_[Ac4Ce4Dy4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0022] _cell_length_b [8.0022] _cell_length_c [8.0022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcCeDy] _chemical_formula_sum '[Ac4 Ce4 Dy4]' _cell_volume [512.4145] _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 0.7500 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 Dy Dy2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003099647
KMgNb
data_[K2Mg2Nb2] 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 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.1413] _cell_length_b [4.7254] _cell_length_c [13.0256] _cell_angle_alpha [89.4466] _cell_angle_beta [83.5955] _cell_angle_gamma [85.2264] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KMgNb] _chemical_formula_sum '[K2 Mg2 Nb2]' _cell_volume [191.4798] _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 0.1611 0.7489 0.1502 1 Mg Mg1 2 0.4302 0.7522 0.6519 1 Nb Nb2 2 0.0215 0.7494 0.4607 1 ]
ALEX_PBE
agm004011495
AlCdCu
data_[Al1Cd1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3792] _cell_length_b [4.3792] _cell_length_c [3.0832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AlCdCu] _chemical_formula_sum '[Al1 Cd1 Cu1]' _cell_volume [51.2068] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.3333 0.6667 0.0000 1 Cu Cu2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm002507653
Li3NbFe
data_[Li3Nb1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1772] _cell_length_b [4.1772] _cell_length_c [4.1772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Li3NbFe] _chemical_formula_sum '[Li3 Nb1 Fe1]' _cell_volume [72.8880] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.5000 0.5000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Fe Fe2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005057711
BaAcCuSe4
data_[Ba4Ac4Cu4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.4567] _cell_length_b [18.5626] _cell_length_c [6.3857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaAcCuSe4] _chemical_formula_sum '[Ba4 Ac4 Cu4 Se16]' _cell_volume [765.3478] _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 0.1084 0.7500 1 Ac Ac1 4 0.0000 0.3967 0.7500 1 Cu Cu2 4 0.0000 0.1983 0.2500 1 Se Se3 8 0.2500 0.2500 0.0000 1 Se Se4 4 0.0000 0.0700 0.2500 1 Se Se5 4 0.0000 0.4354 0.2500 1 ]
ALEX_PBE
agm004450622
BeCu
data_[Be6Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [6.3472] _cell_length_b [6.3472] _cell_length_c [3.7469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [BeCu] _chemical_formula_sum '[Be6 Cu6]' _cell_volume [130.7273] _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 [ Be Be0 6 0.0428 0.2267 0.7500 1 Cu Cu1 6 0.0932 0.4549 0.2500 1 ]
OQMD
556392
LuZr2Sb
data_[Lu4Zr8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1550] _cell_length_b [7.1550] _cell_length_c [7.1550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LuZr2Sb] _chemical_formula_sum '[Lu4 Zr8 Sb4]' _cell_volume [366.2926] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.5000 1 Zr Zr1 8 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001484848
MgTaBe2V
data_[Mg1Ta1Be2V1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0883] _cell_length_b [4.0883] _cell_length_c [4.4936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgTaBe2V] _chemical_formula_sum '[Mg1 Ta1 Be2 V1]' _cell_volume [75.1078] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 Be Be2 2 0.0000 0.5000 0.0000 1 V V3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001277776
SmPuBi
data_[Sm1Pu1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pu 1.2800 1.7500 0.9675 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.4705] _cell_length_b [5.4705] _cell_length_c [3.3431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SmPuBi] _chemical_formula_sum '[Sm1 Pu1 Bi1]' _cell_volume [86.6437] _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 0.0000 0.0000 0.0000 1 Pu Pu1 1 0.3333 0.6667 0.0000 1 Bi Bi2 1 0.6667 0.3333 0.5000 1 ]
MP
mvc-2235
YCu3(MoO3)4
data_[Y2Cu6Mo8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.7090] _cell_length_b [7.7090] _cell_length_c [7.7090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [YCu3(MoO3)4] _chemical_formula_sum '[Y2 Cu6 Mo8 O24]' _cell_volume [458.1323] _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 0.0000 1 Cu Cu1 6 0.0000 0.0000 0.5000 1 Mo Mo2 8 0.2500 0.2500 0.2500 1 O O3 24 0.0000 0.2983 0.1649 1 ]
ALEX_PBE
agm005607601
La7Er2Tm3
data_[La7Er2Tm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.5009] _cell_length_b [3.5633] _cell_length_c [17.6932] _cell_angle_alpha [90.0000] _cell_angle_beta [95.5819] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La7Er2Tm3] _chemical_formula_sum '[La7 Er2 Tm3]' _cell_volume [407.9176] _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 2 0.2224 0.0000 0.6676 1 La La1 2 0.2375 0.5000 0.0093 1 La La2 2 0.2726 0.5000 0.3263 1 La La3 1 0.5000 0.0000 0.5000 1 Er Er4 2 0.4414 0.5000 0.8301 1 Tm Tm5 2 0.0411 0.0000 0.1617 1 Tm Tm6 1 0.0000 0.5000 0.5000 1 ]