c-bone/alldb_clean · Datasets at Hugging Face

Database stringclasses 6 values	Material ID stringlengths 4 12	Reduced Formula stringlengths 1 25	CIF stringlengths 759 8.78k
OQMD	1444315	MnS	data_[Mn4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [5.1706] _cell_length_b [6.5306] _cell_length_c [5.1734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [MnS] _chemical_formula_sum '[Mn4 S4]' _cell_volume [174.6906] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 S S1 4 0.0000 0.2500 0.7062 1 ]
ALEX_PBE	agm004954987	InAg2AuBr6	data_[In3Ag6Au3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.2280] _cell_length_b [7.2280] _cell_length_c [20.3966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [InAg2AuBr6] _chemical_formula_sum '[In3 Ag6 Au3 Br18]' _cell_volume [922.8403] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 3 0.0000 0.0000 0.3298 1 Ag Ag1 3 0.0000 0.0000 0.0004 1 Ag Ag2 3 0.0000 0.0000 0.5975 1 Au Au3 3 0.0000 0.0000 0.7405 1 Br Br4 9 0.0355 0.6814 0.0786 1 Br Br5 9 0.0402 0.3477 0.9194 1 ]
MP	mp-774483	Zr2(PO4)3	data_[Zr8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.0687] _cell_length_b [9.1160] _cell_length_c [15.5192] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1955] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Zr2(PO4)3] _chemical_formula_sum '[Zr8 P12 O48]' _cell_volume [1048.4396] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1319 0.5366 0.3813 1 Zr Zr1 4 0.3697 0.5294 0.1199 1 P P2 4 0.0307 0.1041 0.6423 1 P P3 4 0.2512 0.6147 0.6437 1 P P4 4 0.4627 0.2491 0.9937 1 O O5 4 0.0062 0.2367 0.1653 1 O O6 4 0.0619 0.0007 0.7298 1 O O7 4 0.0935 0.5813 0.6526 1 O O8 4 0.1388 0.5550 0.9639 1 O O9 4 0.1955 0.0985 0.6372 1 O O10 4 0.1976 0.5710 0.5336 1 O O11 4 0.2932 0.1521 0.9313 1 O O12 4 0.2960 0.7201 0.1627 1 O O13 4 0.3696 0.6535 0.4325 1 O O14 4 0.4175 0.5238 0.7277 1 O O15 4 0.4421 0.1433 0.5625 1 O O16 4 0.4850 0.1667 0.4157 1 ]
OQMD	477397	BaB2Te	data_[Ba4B8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9979] _cell_length_b [6.9979] _cell_length_c [6.9979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaB2Te] _chemical_formula_sum '[Ba4 B8 Te4]' _cell_volume [342.6979] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 B B1 8 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001450885	Ba2BeVP	data_[Ba2Be1V1P1] 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 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2355] _cell_length_b [6.2355] _cell_length_c [4.5849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2BeVP] _chemical_formula_sum '[Ba2 Be1 V1 P1]' _cell_volume [178.2721] _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 2 0.0000 0.5000 0.0000 1 Be Be1 1 0.5000 0.5000 0.5000 1 V V2 1 0.0000 0.0000 0.5000 1 P P3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005635003	Sc4In2Ag3	data_[Sc8In4Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6714] _cell_length_b [4.5577] _cell_length_c [9.0509] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc4In2Ag3] _chemical_formula_sum '[Sc8 In4 Ag6]' _cell_volume [375.0611] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0290 0.0000 0.8397 1 Sc Sc1 4 0.1570 0.5000 0.3885 1 In In2 4 0.1925 0.5000 0.7420 1 Ag Ag3 4 0.1521 0.5000 0.0579 1 Ag Ag4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004890050	TbPuAl2O8	data_[Tb2Pu2Al4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.8875] _cell_length_b [6.8875] _cell_length_c [6.4330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TbPuAl2O8] _chemical_formula_sum '[Tb2 Pu2 Al4 O16]' _cell_volume [305.1722] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.0000 0.5000 0.7500 1 Al Al2 2 0.0000 0.0000 0.5000 1 Al Al3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.1963 0.6803 1 O O5 8 0.0000 0.3217 0.0556 1 ]
ALEX_PBE	agm005054848	BaLaMnTe4	data_[Ba2La2Mn2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.9362] _cell_length_b [6.5793] _cell_length_c [9.7561] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2330] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaLaMnTe4] _chemical_formula_sum '[Ba2 La2 Mn2 Te8]' _cell_volume [486.5435] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.2579 0.2500 0.0629 1 La La1 2 0.2629 0.2500 0.5605 1 Mn Mn2 2 0.2593 0.7500 0.3195 1 Te Te3 4 0.0152 0.5083 0.7306 1 Te Te4 2 0.4251 0.7500 0.5979 1 Te Te5 2 0.4341 0.7500 0.1276 1 ]
ALEX_PBE	agm001452481	La2FePdS	data_[La2Fe1Pd1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3102] _cell_length_b [5.3102] _cell_length_c [4.4193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2FePdS] _chemical_formula_sum '[La2 Fe1 Pd1 S1]' _cell_volume [124.6158] _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 0.0000 0.5000 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.5000 1 S S3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm005774319	UAsRu2	data_[U2As2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.9347] _cell_length_b [4.7409] _cell_length_c [5.9534] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0357] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [UAsRu2] _chemical_formula_sum '[U2 As2 Ru4]' _cell_volume [137.1462] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.3125 0.2500 0.2609 1 As As1 2 0.2548 0.2500 0.7645 1 Ru Ru2 2 0.1867 0.7500 0.5790 1 Ru Ru3 2 0.2074 0.7500 0.0900 1 ]
OQMD	1610138	CeY(HCl2)2	data_[Ce1Y1H2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.8827] _cell_length_b [3.8827] _cell_length_c [13.3303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CeY(HCl2)2] _chemical_formula_sum '[Ce1 Y1 H2 Cl4]' _cell_volume [174.0319] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 H H2 1 0.3333 0.6667 0.0000 1 H H3 1 0.6667 0.3333 0.5000 1 Cl Cl4 2 0.3333 0.6667 0.3714 1 Cl Cl5 2 0.6667 0.3333 0.1380 1 ]
ALEX_PBE	agm003309011	Rb2Ag2Sn3	data_[Rb4Ag4Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4239] _cell_length_b [4.7236] _cell_length_c [8.9759] _cell_angle_alpha [90.0000] _cell_angle_beta [126.3778] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Ag2Sn3] _chemical_formula_sum '[Rb4 Ag4 Sn6]' _cell_volume [458.2378] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1389 0.0000 0.2666 1 Ag Ag1 4 0.1167 0.0000 0.7054 1 Sn Sn2 4 0.1483 0.5000 0.9399 1 Sn Sn3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm003969161	ZnCdPb	data_[Zn2Cd2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3746] _cell_length_b [3.3746] _cell_length_c [12.4984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ZnCdPb] _chemical_formula_sum '[Zn2 Cd2 Pb2]' _cell_volume [142.3311] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.3450 1 Cd Cd1 2 0.0000 0.0000 0.9790 1 Pb Pb2 2 0.0000 0.0000 0.6760 1 ]
ALEX_PBE	agm004776401	SmTm2RuN4	data_[Sm4Tm8Ru4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3906] _cell_length_b [11.5194] _cell_length_c [11.4709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmTm2RuN4] _chemical_formula_sum '[Sm4 Tm8 Ru4 N16]' _cell_volume [448.0204] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.1237 0.2500 1 Tm Tm1 8 0.0000 0.3690 0.0420 1 Ru Ru2 4 0.0000 0.1392 0.7500 1 N N3 8 0.0000 0.2660 0.6260 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4478 0.2500 1 ]
ALEX_PBE	agm001695092	CdSnNF2	data_[Cd1Sn1N1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3626] _cell_length_b [4.3626] _cell_length_c [4.1152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdSnNF2] _chemical_formula_sum '[Cd1 Sn1 N1 F2]' _cell_volume [78.3231] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN	agm004166959	KLiTe2	data_[K1Li1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5222] _cell_length_b [3.5222] _cell_length_c [9.7990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KLiTe2] _chemical_formula_sum '[K1 Li1 Te2]' _cell_volume [121.5637] _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 0.4786 1 Li Li1 1 0.5000 0.5000 0.9633 1 Te Te2 1 0.0000 0.0000 0.8168 1 Te Te3 1 0.5000 0.5000 0.2413 1 ]
ALEX_PBE	agm003936270	AgTeIr	data_[Ag2Te2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5521] _cell_length_b [3.5521] _cell_length_c [9.5023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AgTeIr] _chemical_formula_sum '[Ag2 Te2 Ir2]' _cell_volume [119.8961] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.0000 0.0054 1 Te Te1 2 0.0000 0.0000 0.2988 1 Ir Ir2 2 0.0000 0.0000 0.6958 1 ]
OQMD	1706057	Na3ScI6	data_[Na6Sc2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5587] _cell_length_b [8.2048] _cell_length_c [13.6107] _cell_angle_alpha [90.0000] _cell_angle_beta [123.3872] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na3ScI6] _chemical_formula_sum '[Na6 Sc2 I12]' _cell_volume [704.8051] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1973 0.6130 0.7465 1 Na Na1 2 0.0000 0.0000 0.5000 1 Sc Sc2 2 0.5000 0.0000 0.0000 1 I I3 4 0.1141 0.6709 0.4288 1 I I4 4 0.2723 0.1930 0.4294 1 I I5 4 0.4138 0.5430 0.2648 1 ]
ALEX_SCAN	agm004100415	LiFeRu2	data_[Li2Fe2Ru4] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.6917] _cell_length_b [2.5838] _cell_length_c [4.4790] _cell_angle_alpha [90.0000] _cell_angle_beta [98.5166] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiFeRu2] _chemical_formula_sum '[Li2 Fe2 Ru4]' _cell_volume [99.4779] _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 0.2482 0.0000 0.7298 1 Fe Fe1 2 0.4941 0.0000 0.5193 1 Ru Ru2 2 0.0058 0.0000 0.0211 1 Ru Ru3 2 0.2519 0.5000 0.2298 1 ]
QE_TB	JQE-63854	AlSe2	data_[Al1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6488] _cell_length_b [4.5768] _cell_length_c [4.0795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AlSe2] _chemical_formula_sum '[Al1 Se2]' _cell_volume [68.1277] _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 0.4000 1 Se Se1 2 0.0000 0.2000 0.0000 1 ]
ALEX_PBE	agm001189352	CsRb4Tl	data_[Cs4Rb16Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [12.4210] _cell_length_b [12.4210] _cell_length_c [12.4210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsRb4Tl] _chemical_formula_sum '[Cs4 Rb16 Tl4]' _cell_volume [1916.3068] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2500 0.2500 0.7500 1 Rb Rb1 16 0.1265 0.1265 0.3735 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm002335010	ZnCu5	data_[Zn2Cu10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0293] _cell_length_b [2.5561] _cell_length_c [5.0727] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2682] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZnCu5] _chemical_formula_sum '[Zn2 Cu10]' _cell_volume [139.1932] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.1676 0.5000 0.8361 1 Cu Cu2 4 0.1682 0.5000 0.3319 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001924459	TlSnGe2	data_[Tl3Sn3Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1510] _cell_length_b [4.1510] _cell_length_c [20.5497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlSnGe2] _chemical_formula_sum '[Tl3 Sn3 Ge6]' _cell_volume [306.6522] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 -0.0000 -0.0000 0.5000 1 Sn Sn1 3 0.0000 0.0000 0.0000 1 Ge Ge2 6 0.0000 0.0000 0.2587 1 ]
ALEX_PBE	agm005840217	Ti2Fe3Co	data_[Ti6Fe9Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7471] _cell_length_b [4.7471] _cell_length_c [11.7282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ti2Fe3Co] _chemical_formula_sum '[Ti6 Fe9 Co3]' _cell_volume [228.8853] _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 [ Ti Ti0 6 0.0000 0.0000 0.3750 1 Fe Fe1 9 0.0000 0.5000 0.5000 1 Co Co2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001462330	MnAsPd2W	data_[Mn1As1Pd2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5886] _cell_length_b [4.5886] _cell_length_c [4.6896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnAsPd2W] _chemical_formula_sum '[Mn1 As1 Pd2 W1]' _cell_volume [98.7414] _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 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.0000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002323516	YAgSb	data_[Y6Ag6Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3591] _cell_length_b [13.4752] _cell_length_c [7.4297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [YAgSb] _chemical_formula_sum '[Y6 Ag6 Sb6]' _cell_volume [436.4221] _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 [ Y Y0 4 0.0000 0.2029 0.8004 1 Y Y1 2 0.0000 0.0000 0.4115 1 Ag Ag2 4 0.5000 0.1327 0.1150 1 Ag Ag3 2 0.5000 0.0000 0.7577 1 Sb Sb4 4 0.5000 0.1621 0.4976 1 Sb Sb5 2 0.0000 0.0000 0.0047 1 ]
QE_TB	JQE-794325	TaC	data_[Ta2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1941] _cell_length_b [3.3278] _cell_length_c [2.7627] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TaC] _chemical_formula_sum '[Ta2 C2]' _cell_volume [43.2692] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.0000 1 C C1 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm006008833	Li5MgBi2	data_[Li10Mg2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9321] _cell_length_b [4.9321] _cell_length_c [18.2342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Li5MgBi2] _chemical_formula_sum '[Li10 Mg2 Bi4]' _cell_volume [384.1300] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.1466 1 Li Li1 4 0.3333 0.6667 0.5647 1 Li Li2 2 0.3333 0.6667 0.7500 1 Mg Mg3 2 0.3333 0.6667 0.2500 1 Bi Bi4 4 0.3333 0.6667 0.0985 1 ]
ALEX_PBE	agm003916715	TeWBr2	data_[Te1W1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2729] _cell_length_b [4.9244] _cell_length_c [5.7930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TeWBr2] _chemical_formula_sum '[Te1 W1 Br2]' _cell_volume [93.3683] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 1 0.5000 0.0000 0.0000 1 W W1 1 0.0000 0.0000 0.5000 1 Br Br2 1 0.0000 0.5000 0.0000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm006117008	CaSm5Hg6	data_[Ca2Sm10Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3595] _cell_length_b [16.0343] _cell_length_c [7.6139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CaSm5Hg6] _chemical_formula_sum '[Ca2 Sm10 Hg12]' _cell_volume [654.3025] _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 Sm Sm1 4 0.0000 0.3331 0.5000 1 Sm Sm2 4 0.0000 0.3359 0.0000 1 Sm Sm3 2 0.0000 0.0000 0.5000 1 Hg Hg4 8 0.0000 0.1675 0.2494 1 Hg Hg5 4 0.0000 0.5000 0.2519 1 ]
OQMD	451355	CeGdRh2	data_[Ce4Gd4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Gd 1.2000 1.8000 1.0750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0252] _cell_length_b [7.0252] _cell_length_c [7.0252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeGdRh2] _chemical_formula_sum '[Ce4 Gd4 Rh8]' _cell_volume [346.7124] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004618367	LiTh2Zr3N6	data_[Li2Th4Zr6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8470] _cell_length_b [3.3640] _cell_length_c [6.9221] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7090] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiTh2Zr3N6] _chemical_formula_sum '[Li2 Th4 Zr6 N12]' _cell_volume [332.8131] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Th Th1 4 0.1602 0.0000 0.3188 1 Zr Zr2 4 0.1586 0.0000 0.8300 1 Zr Zr3 2 0.0000 0.5000 0.5000 1 N N4 4 0.0047 0.0000 0.7307 1 N N5 4 0.1595 0.5000 0.5995 1 N N6 4 0.1686 0.5000 0.0645 1 ]
ALEX_PBE	agm002958699	Fe(BRu)2	data_[Fe2B4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.0064] _cell_length_b [6.0064] _cell_length_c [2.8336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Fe(BRu)2] _chemical_formula_sum '[Fe2 B4 Ru4]' _cell_volume [102.2269] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1 B B1 4 0.1346 0.3654 0.0000 1 Ru Ru2 4 0.1594 0.6594 0.5000 1 ]
QE_TB	JQE-673735	SbPbO	data_[Sb1Pb1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.9749] _cell_length_b [2.9749] _cell_length_c [5.9013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [SbPbO] _chemical_formula_sum '[Sb1 Pb1 O1]' _cell_volume [45.2289] _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 [ Sb Sb0 1 0.6667 0.3333 0.7526 1 Pb Pb1 1 0.3333 0.6667 0.3022 1 O O2 1 0.0000 0.0000 0.9451 1 ]
OQMD	475693	Lu2PaOs	data_[Lu8Pa4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Pa 1.5000 1.8000 1.0400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0172] _cell_length_b [7.0172] _cell_length_c [7.0172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Lu2PaOs] _chemical_formula_sum '[Lu8 Pa4 Os4]' _cell_volume [345.5302] _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 8 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003908902	TlFeP	data_[Tl1Fe1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.8764] _cell_length_b [3.8764] _cell_length_c [4.5304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TlFeP] _chemical_formula_sum '[Tl1 Fe1 P1]' _cell_volume [58.9551] _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 0.3333 0.6667 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 P P2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE	agm002971614	Mn(NbCr)2	data_[Mn2Nb4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.8774] _cell_length_b [5.8774] _cell_length_c [4.2531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mn(NbCr)2] _chemical_formula_sum '[Mn2 Nb4 Cr4]' _cell_volume [146.9153] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.1833 0.6833 0.5000 1 Cr Cr2 4 0.1420 0.3580 0.0000 1 ]
ALEX_PBE	agm004734230	La4Pr3TmTe8	data_[La12Pr9Tm3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0850] _cell_length_b [9.0850] _cell_length_c [22.0721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La4Pr3TmTe8] _chemical_formula_sum '[La12 Pr9 Tm3 Te24]' _cell_volume [1577.6831] _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 9 0.0000 0.5000 0.5000 1 La La1 3 -0.0000 -0.0000 0.5000 1 Pr Pr2 9 0.0000 0.5000 0.0000 1 Tm Tm3 3 -0.0000 -0.0000 0.0000 1 Te Te4 18 0.0097 0.5048 0.7469 1 Te Te5 6 0.0000 0.0000 0.2507 1 ]
ALEX_PBE	agm002955655	Ba(ZrAl)2	data_[Ba2Zr4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.8393] _cell_length_b [8.8393] _cell_length_c [3.1067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba(ZrAl)2] _chemical_formula_sum '[Ba2 Zr4 Al4]' _cell_volume [242.7391] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.1224 0.3776 0.0000 1 Al Al2 4 0.1687 0.6687 0.5000 1 ]
OQMD	546398	BaBeBi2	data_[Ba4Be4Bi8] 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 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8188] _cell_length_b [7.8188] _cell_length_c [7.8188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaBeBi2] _chemical_formula_sum '[Ba4 Be4 Bi8]' _cell_volume [477.9972] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Be Be1 4 0.0000 0.0000 0.0000 1 Bi Bi2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm001446659	V2AgBBr	data_[V2Ag1B1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2129] _cell_length_b [4.2129] _cell_length_c [4.7791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [V2AgBBr] _chemical_formula_sum '[V2 Ag1 B1 Br1]' _cell_volume [84.8210] _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 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005036726	CsSmTmTe3	data_[Cs2Sm2Tm2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.7030] _cell_length_b [5.0313] _cell_length_c [11.3459] _cell_angle_alpha [90.0000] _cell_angle_beta [114.1170] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsSmTmTe3] _chemical_formula_sum '[Cs2 Sm2 Tm2 Te6]' _cell_volume [505.5439] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.4857 0.7500 0.2545 1 Sm Sm1 2 0.0418 0.7500 0.3836 1 Tm Tm2 2 0.0050 0.7500 0.8639 1 Te Te3 2 0.1688 0.2500 0.9634 1 Te Te4 2 0.1776 0.7500 0.6825 1 Te Te5 2 0.2619 0.2500 0.3776 1 ]
ALEX_PBE	agm005038882	LaYPuN3	data_[La2Y2Pu2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.3634] _cell_length_b [3.6181] _cell_length_c [8.6145] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7650] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LaYPuN3] _chemical_formula_sum '[La2 Y2 Pu2 N6]' _cell_volume [226.8268] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.1721 0.7500 0.6472 1 Y Y1 2 0.3683 0.2500 0.3499 1 Pu Pu2 2 0.0670 0.7500 0.0899 1 N N3 2 0.1129 0.7500 0.3482 1 N N4 2 0.2266 0.2500 0.0862 1 N N5 2 0.3947 0.2500 0.6227 1 ]
ALEX_SCAN	agm003173412	CaLa2In	data_[Ca1La2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9856] _cell_length_b [4.9856] _cell_length_c [4.9969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaLa2In] _chemical_formula_sum '[Ca1 La2 In1]' _cell_volume [124.2058] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 La La1 2 0.0000 0.5000 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005199104	CeHoPSe	data_[Ce3Ho3P3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0671] _cell_length_b [4.0671] _cell_length_c [20.3321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeHoPSe] _chemical_formula_sum '[Ce3 Ho3 P3 Se3]' _cell_volume [291.2594] _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 [ Ce Ce0 3 0.0000 0.0000 0.0061 1 Ho Ho1 3 0.0000 0.0000 0.4938 1 P P2 3 0.0000 0.0000 0.7534 1 Se Se3 3 0.0000 0.0000 0.2467 1 ]
ALEX_PBE	agm003580575	In6IrRh3	data_[In12Ir2Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8976] _cell_length_b [6.8355] _cell_length_c [11.0158] _cell_angle_alpha [90.0000] _cell_angle_beta [127.5945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [In6IrRh3] _chemical_formula_sum '[In12 Ir2 Rh6]' _cell_volume [411.5267] _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 [ In In0 4 0.0358 0.5336 0.7539 1 In In1 4 0.2258 0.1538 0.5749 1 In In2 4 0.4173 0.6510 0.5679 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 Rh Rh4 4 0.2965 0.6746 0.2510 1 Rh Rh5 2 0.5000 0.0000 0.5000 1 ]
OQMD	515308	CaBAu2	data_[Ca4B4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6406] _cell_length_b [6.6406] _cell_length_c [6.6406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaBAu2] _chemical_formula_sum '[Ca4 B4 Au8]' _cell_volume [292.8317] _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 0.0000 1 B B1 4 0.0000 0.0000 0.5000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm005599942	La2YCu6	data_[La2Y1Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.4468] _cell_length_b [7.4468] _cell_length_c [3.7710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [La2YCu6] _chemical_formula_sum '[La2 Y1 Cu6]' _cell_volume [181.1060] _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 0.3333 0.6667 0.0000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Cu Cu2 6 0.0000 0.3300 0.5000 1 ]
ALEX_PBE	agm003896521	Zr2Fe	data_[Zr2Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3899] _cell_length_b [4.3899] _cell_length_c [3.3418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Zr2Fe] _chemical_formula_sum '[Zr2 Fe1]' _cell_volume [55.7735] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.3333 0.6667 0.2822 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm003205239	Mn2FeN2	data_[Mn4Fe2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.7946] _cell_length_b [2.7946] _cell_length_c [11.1775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mn2FeN2] _chemical_formula_sum '[Mn4 Fe2 N4]' _cell_volume [87.2958] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.3484 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.1640 1 ]
ALEX_PBE	agm003299059	CsHg5	data_[Cs1Hg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.5818] _cell_length_b [6.5818] _cell_length_c [5.4486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CsHg5] _chemical_formula_sum '[Cs1 Hg5]' _cell_volume [204.4073] _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 0.5000 1 Hg Hg1 3 0.0000 0.5000 0.0000 1 Hg Hg2 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE	agm005605301	Pm3ErPt2	data_[Pm6Er2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.8494] _cell_length_b [9.0461] _cell_length_c [7.2804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Pm3ErPt2] _chemical_formula_sum '[Pm6 Er2 Pt4]' _cell_volume [319.3772] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.3329 0.6440 1 Pm Pm1 2 0.5000 0.1612 0.3550 1 Pm Pm2 2 0.5000 0.4141 0.9937 1 Er Er3 2 0.0000 0.0865 0.0053 1 Pt Pt4 2 0.0000 0.3362 0.2375 1 Pt Pt5 2 0.5000 0.1557 0.7645 1 ]
ALEX_PBE	agm003701414	SrAl7Ag12	data_[Sr2Al14Ag24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.5956] _cell_length_b [9.5956] _cell_length_c [9.5956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [SrAl7Ag12] _chemical_formula_sum '[Sr2 Al14 Ag24]' _cell_volume [883.5237] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.2500 0.2500 0.2500 1 Al Al2 6 0.0000 0.0000 0.5000 1 Ag Ag3 24 0.0000 0.2452 0.3502 1 ]
OQMD	903652	MnCdTc	data_[Mn4Cd4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9248] _cell_length_b [5.9248] _cell_length_c [5.9248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnCdTc] _chemical_formula_sum '[Mn4 Cd4 Tc4]' _cell_volume [207.9819] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004579325	PaGe2(O3F)2	data_[Pa1Ge2O6F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0164] _cell_length_b [6.0164] _cell_length_c [5.9496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [PaGe2(O3F)2] _chemical_formula_sum '[Pa1 Ge2 O6 F2]' _cell_volume [186.5033] _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 [ Pa Pa0 1 0.0000 0.0000 0.0000 1 Ge Ge1 2 0.3333 0.6667 0.7115 1 O O2 6 0.1731 0.3462 0.7999 1 F F3 2 0.3333 0.6667 0.4177 1 ]
ALEX_PBE	agm004570270	Ba2Cd2BiO6	data_[Ba6Cd6Bi3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.5181] _cell_length_b [6.5181] _cell_length_c [17.5693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2Cd2BiO6] _chemical_formula_sum '[Ba6 Cd6 Bi3 O18]' _cell_volume [646.4303] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.2055 1 Cd Cd1 6 0.0000 0.0000 0.4150 1 Bi Bi2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0394 0.5197 0.7532 1 ]
ALEX_PBE	agm004748943	NdMg2Ru2C	data_[Nd1Mg2Ru2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1805] _cell_length_b [4.1805] _cell_length_c [5.9451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdMg2Ru2C] _chemical_formula_sum '[Nd1 Mg2 Ru2 C1]' _cell_volume [103.8992] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.5000 1 Mg Mg1 2 0.5000 0.5000 0.2637 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
OQMD	815139	MnZnBiAu	data_[Mn4Zn4Bi4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8162] _cell_length_b [6.8162] _cell_length_c [6.8162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnZnBiAu] _chemical_formula_sum '[Mn4 Zn4 Bi4 Au4]' _cell_volume [316.6866] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005755359	MgCo2O3	data_[Mg4Co8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2429] _cell_length_b [9.0972] _cell_length_c [5.2402] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2835] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MgCo2O3] _chemical_formula_sum '[Mg4 Co8 O12]' _cell_volume [235.9148] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.3324 0.0000 1 Co Co1 4 0.0000 0.1644 0.5000 1 Co Co2 2 0.0000 0.0000 0.0000 1 Co Co3 2 0.0000 0.5000 0.5000 1 O O4 8 0.2486 0.1683 0.2458 1 O O5 4 0.2434 0.5000 0.2450 1 ]
OQMD	1546778	Cs2YGaBr6	data_[Cs8Y4Ga4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.6683] _cell_length_b [11.6683] _cell_length_c [11.6683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2YGaBr6] _chemical_formula_sum '[Cs8 Y4 Ga4 Br24]' _cell_volume [1588.6432] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2594 1 ]
ALEX_PBE	agm005791734	TePtI6	data_[Te2Pt2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4841] _cell_length_b [11.6528] _cell_length_c [8.0630] _cell_angle_alpha [90.0000] _cell_angle_beta [115.8727] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TePtI6] _chemical_formula_sum '[Te2 Pt2 I12]' _cell_volume [801.7864] _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 [ Te Te0 2 0.0000 0.0000 0.0000 1 Pt Pt1 2 0.0000 0.0000 0.5000 1 I I2 8 0.0704 0.1616 0.7508 1 I I3 4 0.1660 0.5000 0.7341 1 ]
ALEX_PBE	agm005770597	Cd6CuPd2	data_[Cd12Cu2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2205] _cell_length_b [4.2184] _cell_length_c [8.9923] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8351] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd6CuPd2] _chemical_formula_sum '[Cd12 Cu2 Pd4]' _cell_volume [336.4914] _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 4 0.0016 0.0000 0.8123 1 Cd Cd1 4 0.1630 0.5000 0.4009 1 Cd Cd2 4 0.1683 0.5000 0.0613 1 Cu Cu3 2 0.0000 0.0000 0.5000 1 Pd Pd4 4 0.1701 0.5000 0.7199 1 ]
ALEX_PBE	agm005019467	PaSi2MoOs	data_[Pa2Si4Mo2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1790] _cell_length_b [4.1790] _cell_length_c [9.8888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PaSi2MoOs] _chemical_formula_sum '[Pa2 Si4 Mo2 Os2]' _cell_volume [172.6982] _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 [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3791 1 Mo Mo2 2 0.0000 0.5000 0.7500 1 Os Os3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm003495448	K2CrI6	data_[K4Cr2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [7.2421] _cell_length_b [7.5695] _cell_length_c [12.9260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [K2CrI6] _chemical_formula_sum '[K4 Cr2 I12]' _cell_volume [708.5967] _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 4 0.0000 0.0000 0.2472 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 I I2 4 0.0000 0.5000 0.2151 1 I I3 4 0.1755 0.1856 0.5000 1 I I4 4 0.1837 0.1873 0.0000 1 ]
ALEX_SCAN	agm002924288	Co2H2Os	data_[Co4H4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.6263] _cell_length_b [2.6263] _cell_length_c [11.3200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Co2H2Os] _chemical_formula_sum '[Co4 H4 Os2]' _cell_volume [78.0785] _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 [ Co Co0 4 0.0000 0.0000 0.3458 1 H H1 4 0.0000 0.5000 0.2500 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm002492869	In3HO	data_[In3H1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4897] _cell_length_b [4.4897] _cell_length_c [4.4897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [In3HO] _chemical_formula_sum '[In3 H1 O1]' _cell_volume [90.5035] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 3 0.0000 0.0000 0.5000 1 H H1 1 0.0000 0.0000 0.0000 1 O O2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004710702	Pm8Ge3SBr4	data_[Pm24Ge9S3Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4195] _cell_length_b [8.4195] _cell_length_c [21.8249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm8Ge3SBr4] _chemical_formula_sum '[Pm24 Ge9 S3 Br12]' _cell_volume [1339.8419] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0096 0.5048 0.7357 1 Pm Pm1 6 0.0000 0.0000 0.2623 1 Ge Ge2 9 0.0000 0.5000 0.0000 1 S S3 3 -0.0000 -0.0000 0.0000 1 Br Br4 9 0.0000 0.5000 0.5000 1 Br Br5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm002681577	LiTeH2	data_[Li4Te4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7859] _cell_length_b [5.7859] _cell_length_c [5.7859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiTeH2] _chemical_formula_sum '[Li4 Te4 H8]' _cell_volume [193.6927] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.0000 0.5000 1 H H2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm003468065	Tb2Dy5Er	data_[Tb4Dy10Er2] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.0741] _cell_length_b [14.1476] _cell_length_c [4.9935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Tb2Dy5Er] _chemical_formula_sum '[Tb4 Dy10 Er2]' _cell_volume [499.7596] _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 0.2495 0.1248 0.5000 1 Dy Dy1 4 0.0006 0.7502 0.0000 1 Dy Dy2 4 0.2496 0.3751 0.5000 1 Dy Dy3 2 0.0000 0.5000 0.0000 1 Er Er4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003653202	SmTh4Sb5	data_[Sm2Th8Sb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5023] _cell_length_b [4.5023] _cell_length_c [31.7904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SmTh4Sb5] _chemical_formula_sum '[Sm2 Th8 Sb10]' _cell_volume [644.4216] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.0000 0.2000 1 Th Th2 4 0.0000 0.0000 0.4003 1 Sb Sb3 4 0.0000 0.0000 0.0992 1 Sb Sb4 4 0.0000 0.0000 0.3002 1 Sb Sb5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003290142	Hf3Sc4	data_[Hf6Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3720] _cell_length_b [3.1123] _cell_length_c [7.8775] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf3Sc4] _chemical_formula_sum '[Hf6 Sc8]' _cell_volume [331.5390] _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 [ Hf Hf0 4 0.2195 0.0000 0.1342 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.0843 0.0000 0.7030 1 Sc Sc3 4 0.1380 0.5000 0.3986 1 ]
ALEX_PBE	agm002999958	Na2Mg2Os	data_[Na4Mg4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.1060] _cell_length_b [8.1060] _cell_length_c [2.9530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na2Mg2Os] _chemical_formula_sum '[Na4 Mg4 Os2]' _cell_volume [194.0338] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1223 0.3777 0.0000 1 Mg Mg1 4 0.1843 0.6843 0.5000 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
OQMD	31516	Pu(Mg4Al3)4	data_[Pu2Mg32Al24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [10.5206] _cell_length_b [10.5206] _cell_length_c [10.5206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Pu(Mg4Al3)4] _chemical_formula_sum '[Pu2 Mg32 Al24]' _cell_volume [1164.4547] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Mg Mg1 24 0.0385 0.3584 0.3584 1 Mg Mg2 8 0.1779 0.1779 0.8221 1 Al Al3 24 0.0907 0.2764 0.0907 1 ]
ALEX_PBE	agm005073550	AcNiPIr6	data_[Ac4Ni4P4Ir24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.0090] _cell_length_b [9.2644] _cell_length_c [11.7268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [AcNiPIr6] _chemical_formula_sum '[Ac4 Ni4 P4 Ir24]' _cell_volume [652.8269] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.2500 0.8265 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 P P2 4 0.0000 0.0000 0.5000 1 Ir Ir3 16 0.2401 0.0261 0.1339 1 Ir Ir4 4 0.0000 0.2500 0.0888 1 Ir Ir5 4 0.0000 0.2500 0.5644 1 ]
ALEX_PBE	agm003390806	Li2CdSn2	data_[Li8Cd4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.6863] _cell_length_b [11.7813] _cell_length_c [6.0206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Li2CdSn2] _chemical_formula_sum '[Li8 Cd4 Sn8]' _cell_volume [474.2618] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2474 0.3292 0.5000 1 Cd Cd1 4 0.0000 0.5000 0.2500 1 Sn Sn2 8 0.1530 0.0937 0.5000 1 ]
OQMD	1623462	YTm(GaRh2)2	data_[Y1Tm1Ga2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5493] _cell_length_b [4.5493] _cell_length_c [6.4438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YTm(GaRh2)2] _chemical_formula_sum '[Y1 Tm1 Ga2 Rh4]' _cell_volume [133.3651] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.0000 1 Tm Tm1 1 0.0000 0.0000 0.5000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Ga Ga3 1 0.5000 0.5000 0.5000 1 Rh Rh4 4 0.0000 0.5000 0.2532 1 ]
ALEX_PBE	agm004660770	Tb3Ce2Dy6Th	data_[Tb6Ce4Dy12Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1287] _cell_length_b [10.6146] _cell_length_c [11.7078] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0659] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Ce2Dy6Th] _chemical_formula_sum '[Tb6 Ce4 Dy12 Th2]' _cell_volume [749.9143] _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 0.1668 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Ce Ce2 4 0.0000 0.3333 0.0000 1 Dy Dy3 8 0.2490 0.1661 0.2467 1 Dy Dy4 4 0.2493 0.0000 0.7533 1 Th Th5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003320009	K2Pu2Br7	data_[K4Pu4Br14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pu 1.2800 1.7500 0.9675 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.5412] _cell_length_b [11.0094] _cell_length_c [7.7541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [K2Pu2Br7] _chemical_formula_sum '[K4 Pu4 Br14]' _cell_volume [814.5061] _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 4 0.2447 0.0000 0.5000 1 Pu Pu1 4 0.0000 0.2780 0.0000 1 Br Br2 8 0.2500 0.2500 0.2412 1 Br Br3 4 0.0000 0.5000 0.2270 1 Br Br4 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm003190184	SrTe2Mo	data_[Sr2Te4Mo2] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9599] _cell_length_b [3.8261] _cell_length_c [7.0185] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7697] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrTe2Mo] _chemical_formula_sum '[Sr2 Te4 Mo2]' _cell_volume [206.6860] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Te Te1 4 0.2375 0.5000 0.6936 1 Mo Mo2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004955102	Na2TbAgBr6	data_[Na6Tb3Ag3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.3866] _cell_length_b [7.3866] _cell_length_c [19.8230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Na2TbAgBr6] _chemical_formula_sum '[Na6 Tb3 Ag3 Br18]' _cell_volume [936.6758] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.4777 1 Na Na1 3 0.0000 0.0000 0.9865 1 Tb Tb2 3 0.0000 0.0000 0.6756 1 Ag Ag3 3 0.0000 0.0000 0.1874 1 Br Br4 9 0.0377 0.3387 0.7515 1 Br Br5 9 0.0379 0.6791 0.2523 1 ]
ALEX_PBE	agm005195009	CaPrDyZn	data_[Ca1Pr1Dy1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6006] _cell_length_b [3.6006] _cell_length_c [9.2782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaPrDyZn] _chemical_formula_sum '[Ca1 Pr1 Dy1 Zn1]' _cell_volume [120.2854] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.1271 1 Pr Pr1 1 0.5000 0.5000 0.7989 1 Dy Dy2 1 0.0000 0.0000 0.5207 1 Zn Zn3 1 0.5000 0.5000 0.3380 1 ]
ALEX_PBE	agm004545258	K2H2SCl2	data_[K4H4S2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7106] _cell_length_b [3.9295] _cell_length_c [8.7662] _cell_angle_alpha [90.0000] _cell_angle_beta [126.6337] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2H2SCl2] _chemical_formula_sum '[K4 H4 S2 Cl4]' _cell_volume [323.7131] _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 4 0.0200 0.5000 0.3080 1 H H1 4 0.1469 0.0000 0.1431 1 S S2 2 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.1948 0.0000 0.6770 1 ]
ALEX_PBE	agm003934416	KRePb	data_[K1Re1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2132] _cell_length_b [3.2132] _cell_length_c [8.1397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [KRePb] _chemical_formula_sum '[K1 Re1 Pb1]' _cell_volume [72.7796] _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 0.9856 1 Re Re1 1 0.3333 0.6667 0.6397 1 Pb Pb2 1 0.6667 0.3333 0.3747 1 ]
ALEX_PBE	agm005885757	TbTl2F5	data_[Tb4Tl8F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.5290] _cell_length_b [7.4589] _cell_length_c [7.0228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TbTl2F5] _chemical_formula_sum '[Tb4 Tl8 F20]' _cell_volume [603.9121] _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 0.0023 0.7500 0.9400 1 Tl Tl1 8 0.1715 0.5010 0.4780 1 F F2 8 0.0687 0.0356 0.8580 1 F F3 4 0.0199 0.7500 0.6241 1 F F4 4 0.1624 0.7500 0.1159 1 F F5 4 0.1842 0.2500 0.1480 1 ]
ALEX_PBE	agm004910199	BaBiH2F8	data_[Ba2Bi2H4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3406] _cell_length_b [4.8754] _cell_length_c [9.2225] _cell_angle_alpha [90.0000] _cell_angle_beta [94.3182] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaBiH2F8] _chemical_formula_sum '[Ba2 Bi2 H4 F16]' _cell_volume [329.1206] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Bi Bi1 2 0.0000 0.0000 0.5000 1 H H2 4 0.0152 0.5000 0.7143 1 F F3 8 0.0185 0.2630 0.7190 1 F F4 4 0.1559 0.5000 0.0235 1 F F5 4 0.1938 0.5000 0.5022 1 ]
ALEX_PBE	agm002441471	CaInNi3	data_[Ca1In1Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5795] _cell_length_b [4.5795] _cell_length_c [4.5795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaInNi3] _chemical_formula_sum '[Ca1 In1 Ni3]' _cell_volume [96.0384] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Ni Ni2 3 0.0000 0.0000 0.5000 1 ]
MP	mp-1206515	SmSi2Ru3	data_[Sm1Si2Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.6191] _cell_length_b [5.6191] _cell_length_c [3.6178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [SmSi2Ru3] _chemical_formula_sum '[Sm1 Si2 Ru3]' _cell_volume [98.9249] _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 Si Si1 2 0.3333 0.6667 0.0000 1 Ru Ru2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm001338838	AcPrAlSn	data_[Ac4Pr4Al4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8940] _cell_length_b [7.8940] _cell_length_c [7.8940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPrAlSn] _chemical_formula_sum '[Ac4 Pr4 Al4 Sn4]' _cell_volume [491.9161] _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 Pr Pr1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005908636	TbPm4Ag	data_[Tb1Pm4Ag1] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6462] _cell_length_b [3.6462] _cell_length_c [14.1565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbPm4Ag] _chemical_formula_sum '[Tb1 Pm4 Ag1]' _cell_volume [188.2100] _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 0.0000 1 Pm Pm1 2 0.0000 0.0000 0.3618 1 Pm Pm2 2 0.5000 0.5000 0.1775 1 Ag Ag3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003922191	Li2LaPb	data_[Li4La2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9099] _cell_length_b [3.6328] _cell_length_c [5.8845] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0920] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2LaPb] _chemical_formula_sum '[Li4 La2 Pb2]' _cell_volume [208.5705] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2346 0.5000 0.6847 1 La La1 2 0.0000 0.5000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002995297	Mg(TaMo)2	data_[Mg2Ta4Mo4] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5602] _cell_length_b [7.5602] _cell_length_c [3.2320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg(TaMo)2] _chemical_formula_sum '[Mg2 Ta4 Mo4]' _cell_volume [184.7325] _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 Ta Ta1 4 0.1502 0.6502 0.5000 1 Mo Mo2 4 0.1452 0.3548 0.0000 1 ]
ALEX_PBE	agm001262357	YSnHg	data_[Y1Sn1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7727] _cell_length_b [4.7727] _cell_length_c [3.9623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [YSnHg] _chemical_formula_sum '[Y1 Sn1 Hg1]' _cell_volume [78.1619] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.6667 0.3333 0.3084 1 Sn Sn1 1 0.0000 0.0000 0.7249 1 Hg Hg2 1 0.3333 0.6667 0.9666 1 ]
ALEX_PBE	agm005710398	La3Al6Ga5	data_[La6Al12Ga10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.3654] _cell_length_b [13.1163] _cell_length_c [10.2466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [La3Al6Ga5] _chemical_formula_sum '[La6 Al12 Ga10]' _cell_volume [586.6946] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1760 0.2510 1 La La1 2 0.0000 0.5000 0.2433 1 Al Al2 4 0.0000 0.1700 0.8879 1 Al Al3 4 0.0000 0.3483 0.5100 1 Al Al4 2 0.0000 0.0000 0.0302 1 Al Al5 2 0.0000 0.0000 0.4843 1 Ga Ga6 4 0.0000 0.1655 0.6326 1 Ga Ga7 4 0.0000 0.3626 0.9749 1 Ga Ga8 2 0.0000 0.5000 0.7003 1 ]
ALEX_PBE	agm004418842	Cr2CuAs	data_[Cr2Cu1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1179] _cell_length_b [3.1179] _cell_length_c [5.4308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Cr2CuAs] _chemical_formula_sum '[Cr2 Cu1 As1]' _cell_volume [52.7949] _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 [ Cr Cr0 1 0.0000 0.0000 0.0159 1 Cr Cr1 1 0.5000 0.5000 0.2387 1 Cu Cu2 1 0.0000 0.0000 0.4938 1 As As3 1 0.5000 0.5000 0.7516 1 ]
ALEX_PBE	agm004458432	RbMo	data_[Rb8Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [15.7414] _cell_length_b [15.7414] _cell_length_c [3.2545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [RbMo] _chemical_formula_sum '[Rb8 Mo8]' _cell_volume [806.4481] _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 [ Rb Rb0 8 0.0302 0.7400 0.5000 1 Mo Mo1 8 0.1983 0.2517 0.5000 1 ]
ALEX_PBE	agm003332295	Nd2Y3Er4	data_[Nd8Y12Er16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.3031] _cell_length_b [11.6108] _cell_length_c [6.1451] _cell_angle_alpha [90.0000] _cell_angle_beta [96.1466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd2Y3Er4] _chemical_formula_sum '[Nd8 Y12 Er16]' _cell_volume [1156.5316] _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 0.1230 0.3550 0.8211 1 Y Y1 8 0.1645 0.0984 0.0970 1 Y Y2 4 0.0000 0.4012 0.2500 1 Er Er3 8 0.0465 0.1397 0.5162 1 Er Er4 8 0.2166 0.3616 0.3490 1 ]
ALEX_PBE	agm002026290	TiBTeRh	data_[Ti2B2Te2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.0345] _cell_length_b [3.3365] _cell_length_c [6.5106] _cell_angle_alpha [90.0000] _cell_angle_beta [126.7092] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TiBTeRh] _chemical_formula_sum '[Ti2 B2 Te2 Rh2]' _cell_volume [139.9156] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.1391 0.5000 0.0091 1 B B1 2 0.3998 0.5000 0.8901 1 Te Te2 2 0.3598 0.0000 0.4367 1 Rh Rh3 2 0.2227 0.0000 0.7314 1 ]
ALEX_PBE	agm005192626	BaLiCaHg	data_[Ba2Li2Ca2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7421] _cell_length_b [4.5863] _cell_length_c [13.1185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [BaLiCaHg] _chemical_formula_sum '[Ba2 Li2 Ca2 Hg2]' _cell_volume [285.3051] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.7398 1 Li Li1 2 0.0000 0.0000 0.4592 1 Ca Ca2 2 0.5000 0.0000 0.0252 1 Hg Hg3 2 0.5000 0.0000 0.3454 1 ]
OQMD	1234070	Np2O	data_[Np4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.0757] _cell_length_b [6.0757] _cell_length_c [3.7239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Np2O] _chemical_formula_sum '[Np4 O2]' _cell_volume [137.4647] _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 [ Np Np0 4 0.2098 0.7902 0.5000 1 O O1 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm002320955	SrAgSn2	data_[Sr4Ag4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6936] _cell_length_b [11.7173] _cell_length_c [7.4565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrAgSn2] _chemical_formula_sum '[Sr4 Ag4 Sn8]' _cell_volume [410.0851] _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 0.0806 0.7500 1 Ag Ag1 4 0.0000 0.1989 0.2500 1 Sn Sn2 8 0.0000 0.3695 0.5486 1 ]

OQMD

1444315

MnS

data_[Mn4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [5.1706] _cell_length_b [6.5306] _cell_length_c [5.1734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [MnS] _chemical_formula_sum '[Mn4 S4]' _cell_volume [174.6906] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 S S1 4 0.0000 0.2500 0.7062 1 ]

ALEX_PBE

agm004954987

InAg2AuBr6

data_[In3Ag6Au3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.2280] _cell_length_b [7.2280] _cell_length_c [20.3966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [InAg2AuBr6] _chemical_formula_sum '[In3 Ag6 Au3 Br18]' _cell_volume [922.8403] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 3 0.0000 0.0000 0.3298 1 Ag Ag1 3 0.0000 0.0000 0.0004 1 Ag Ag2 3 0.0000 0.0000 0.5975 1 Au Au3 3 0.0000 0.0000 0.7405 1 Br Br4 9 0.0355 0.6814 0.0786 1 Br Br5 9 0.0402 0.3477 0.9194 1 ]

MP

mp-774483

Zr2(PO4)3

data_[Zr8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.0687] _cell_length_b [9.1160] _cell_length_c [15.5192] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1955] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Zr2(PO4)3] _chemical_formula_sum '[Zr8 P12 O48]' _cell_volume [1048.4396] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1319 0.5366 0.3813 1 Zr Zr1 4 0.3697 0.5294 0.1199 1 P P2 4 0.0307 0.1041 0.6423 1 P P3 4 0.2512 0.6147 0.6437 1 P P4 4 0.4627 0.2491 0.9937 1 O O5 4 0.0062 0.2367 0.1653 1 O O6 4 0.0619 0.0007 0.7298 1 O O7 4 0.0935 0.5813 0.6526 1 O O8 4 0.1388 0.5550 0.9639 1 O O9 4 0.1955 0.0985 0.6372 1 O O10 4 0.1976 0.5710 0.5336 1 O O11 4 0.2932 0.1521 0.9313 1 O O12 4 0.2960 0.7201 0.1627 1 O O13 4 0.3696 0.6535 0.4325 1 O O14 4 0.4175 0.5238 0.7277 1 O O15 4 0.4421 0.1433 0.5625 1 O O16 4 0.4850 0.1667 0.4157 1 ]

OQMD

477397

BaB2Te

data_[Ba4B8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9979] _cell_length_b [6.9979] _cell_length_c [6.9979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaB2Te] _chemical_formula_sum '[Ba4 B8 Te4]' _cell_volume [342.6979] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 B B1 8 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001450885

Ba2BeVP

data_[Ba2Be1V1P1] 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 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2355] _cell_length_b [6.2355] _cell_length_c [4.5849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2BeVP] _chemical_formula_sum '[Ba2 Be1 V1 P1]' _cell_volume [178.2721] _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 2 0.0000 0.5000 0.0000 1 Be Be1 1 0.5000 0.5000 0.5000 1 V V2 1 0.0000 0.0000 0.5000 1 P P3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005635003

Sc4In2Ag3

data_[Sc8In4Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6714] _cell_length_b [4.5577] _cell_length_c [9.0509] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc4In2Ag3] _chemical_formula_sum '[Sc8 In4 Ag6]' _cell_volume [375.0611] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0290 0.0000 0.8397 1 Sc Sc1 4 0.1570 0.5000 0.3885 1 In In2 4 0.1925 0.5000 0.7420 1 Ag Ag3 4 0.1521 0.5000 0.0579 1 Ag Ag4 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004890050

TbPuAl2O8

data_[Tb2Pu2Al4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.8875] _cell_length_b [6.8875] _cell_length_c [6.4330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TbPuAl2O8] _chemical_formula_sum '[Tb2 Pu2 Al4 O16]' _cell_volume [305.1722] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.0000 0.5000 0.7500 1 Al Al2 2 0.0000 0.0000 0.5000 1 Al Al3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.1963 0.6803 1 O O5 8 0.0000 0.3217 0.0556 1 ]

ALEX_PBE

agm005054848

BaLaMnTe4

data_[Ba2La2Mn2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.9362] _cell_length_b [6.5793] _cell_length_c [9.7561] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2330] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaLaMnTe4] _chemical_formula_sum '[Ba2 La2 Mn2 Te8]' _cell_volume [486.5435] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.2579 0.2500 0.0629 1 La La1 2 0.2629 0.2500 0.5605 1 Mn Mn2 2 0.2593 0.7500 0.3195 1 Te Te3 4 0.0152 0.5083 0.7306 1 Te Te4 2 0.4251 0.7500 0.5979 1 Te Te5 2 0.4341 0.7500 0.1276 1 ]

ALEX_PBE

agm001452481

La2FePdS

data_[La2Fe1Pd1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3102] _cell_length_b [5.3102] _cell_length_c [4.4193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2FePdS] _chemical_formula_sum '[La2 Fe1 Pd1 S1]' _cell_volume [124.6158] _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 0.0000 0.5000 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.5000 1 S S3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm005774319

UAsRu2

data_[U2As2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.9347] _cell_length_b [4.7409] _cell_length_c [5.9534] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0357] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [UAsRu2] _chemical_formula_sum '[U2 As2 Ru4]' _cell_volume [137.1462] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.3125 0.2500 0.2609 1 As As1 2 0.2548 0.2500 0.7645 1 Ru Ru2 2 0.1867 0.7500 0.5790 1 Ru Ru3 2 0.2074 0.7500 0.0900 1 ]

OQMD

1610138

CeY(HCl2)2

data_[Ce1Y1H2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.8827] _cell_length_b [3.8827] _cell_length_c [13.3303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CeY(HCl2)2] _chemical_formula_sum '[Ce1 Y1 H2 Cl4]' _cell_volume [174.0319] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 H H2 1 0.3333 0.6667 0.0000 1 H H3 1 0.6667 0.3333 0.5000 1 Cl Cl4 2 0.3333 0.6667 0.3714 1 Cl Cl5 2 0.6667 0.3333 0.1380 1 ]

ALEX_PBE

agm003309011

Rb2Ag2Sn3

data_[Rb4Ag4Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4239] _cell_length_b [4.7236] _cell_length_c [8.9759] _cell_angle_alpha [90.0000] _cell_angle_beta [126.3778] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Ag2Sn3] _chemical_formula_sum '[Rb4 Ag4 Sn6]' _cell_volume [458.2378] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1389 0.0000 0.2666 1 Ag Ag1 4 0.1167 0.0000 0.7054 1 Sn Sn2 4 0.1483 0.5000 0.9399 1 Sn Sn3 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm003969161

ZnCdPb

data_[Zn2Cd2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3746] _cell_length_b [3.3746] _cell_length_c [12.4984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ZnCdPb] _chemical_formula_sum '[Zn2 Cd2 Pb2]' _cell_volume [142.3311] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.3450 1 Cd Cd1 2 0.0000 0.0000 0.9790 1 Pb Pb2 2 0.0000 0.0000 0.6760 1 ]

ALEX_PBE

agm004776401

SmTm2RuN4

data_[Sm4Tm8Ru4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3906] _cell_length_b [11.5194] _cell_length_c [11.4709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmTm2RuN4] _chemical_formula_sum '[Sm4 Tm8 Ru4 N16]' _cell_volume [448.0204] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.1237 0.2500 1 Tm Tm1 8 0.0000 0.3690 0.0420 1 Ru Ru2 4 0.0000 0.1392 0.7500 1 N N3 8 0.0000 0.2660 0.6260 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4478 0.2500 1 ]

ALEX_PBE

agm001695092

CdSnNF2

data_[Cd1Sn1N1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3626] _cell_length_b [4.3626] _cell_length_c [4.1152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdSnNF2] _chemical_formula_sum '[Cd1 Sn1 N1 F2]' _cell_volume [78.3231] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]

ALEX_SCAN

agm004166959

KLiTe2

data_[K1Li1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5222] _cell_length_b [3.5222] _cell_length_c [9.7990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KLiTe2] _chemical_formula_sum '[K1 Li1 Te2]' _cell_volume [121.5637] _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 0.4786 1 Li Li1 1 0.5000 0.5000 0.9633 1 Te Te2 1 0.0000 0.0000 0.8168 1 Te Te3 1 0.5000 0.5000 0.2413 1 ]

ALEX_PBE

agm003936270

AgTeIr

data_[Ag2Te2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5521] _cell_length_b [3.5521] _cell_length_c [9.5023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AgTeIr] _chemical_formula_sum '[Ag2 Te2 Ir2]' _cell_volume [119.8961] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.0000 0.0054 1 Te Te1 2 0.0000 0.0000 0.2988 1 Ir Ir2 2 0.0000 0.0000 0.6958 1 ]

OQMD

1706057

Na3ScI6

data_[Na6Sc2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5587] _cell_length_b [8.2048] _cell_length_c [13.6107] _cell_angle_alpha [90.0000] _cell_angle_beta [123.3872] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na3ScI6] _chemical_formula_sum '[Na6 Sc2 I12]' _cell_volume [704.8051] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1973 0.6130 0.7465 1 Na Na1 2 0.0000 0.0000 0.5000 1 Sc Sc2 2 0.5000 0.0000 0.0000 1 I I3 4 0.1141 0.6709 0.4288 1 I I4 4 0.2723 0.1930 0.4294 1 I I5 4 0.4138 0.5430 0.2648 1 ]

ALEX_SCAN

agm004100415

LiFeRu2

data_[Li2Fe2Ru4] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.6917] _cell_length_b [2.5838] _cell_length_c [4.4790] _cell_angle_alpha [90.0000] _cell_angle_beta [98.5166] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiFeRu2] _chemical_formula_sum '[Li2 Fe2 Ru4]' _cell_volume [99.4779] _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 0.2482 0.0000 0.7298 1 Fe Fe1 2 0.4941 0.0000 0.5193 1 Ru Ru2 2 0.0058 0.0000 0.0211 1 Ru Ru3 2 0.2519 0.5000 0.2298 1 ]

QE_TB

JQE-63854

AlSe2

data_[Al1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6488] _cell_length_b [4.5768] _cell_length_c [4.0795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AlSe2] _chemical_formula_sum '[Al1 Se2]' _cell_volume [68.1277] _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 0.4000 1 Se Se1 2 0.0000 0.2000 0.0000 1 ]

ALEX_PBE

agm001189352

CsRb4Tl

data_[Cs4Rb16Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [12.4210] _cell_length_b [12.4210] _cell_length_c [12.4210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsRb4Tl] _chemical_formula_sum '[Cs4 Rb16 Tl4]' _cell_volume [1916.3068] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2500 0.2500 0.7500 1 Rb Rb1 16 0.1265 0.1265 0.3735 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm002335010

ZnCu5

data_[Zn2Cu10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0293] _cell_length_b [2.5561] _cell_length_c [5.0727] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2682] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZnCu5] _chemical_formula_sum '[Zn2 Cu10]' _cell_volume [139.1932] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.1676 0.5000 0.8361 1 Cu Cu2 4 0.1682 0.5000 0.3319 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001924459

TlSnGe2

data_[Tl3Sn3Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1510] _cell_length_b [4.1510] _cell_length_c [20.5497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlSnGe2] _chemical_formula_sum '[Tl3 Sn3 Ge6]' _cell_volume [306.6522] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 -0.0000 -0.0000 0.5000 1 Sn Sn1 3 0.0000 0.0000 0.0000 1 Ge Ge2 6 0.0000 0.0000 0.2587 1 ]

ALEX_PBE

agm005840217

Ti2Fe3Co

data_[Ti6Fe9Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7471] _cell_length_b [4.7471] _cell_length_c [11.7282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ti2Fe3Co] _chemical_formula_sum '[Ti6 Fe9 Co3]' _cell_volume [228.8853] _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 [ Ti Ti0 6 0.0000 0.0000 0.3750 1 Fe Fe1 9 0.0000 0.5000 0.5000 1 Co Co2 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001462330

MnAsPd2W

data_[Mn1As1Pd2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5886] _cell_length_b [4.5886] _cell_length_c [4.6896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnAsPd2W] _chemical_formula_sum '[Mn1 As1 Pd2 W1]' _cell_volume [98.7414] _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 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.0000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 W W3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002323516

YAgSb

data_[Y6Ag6Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3591] _cell_length_b [13.4752] _cell_length_c [7.4297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [YAgSb] _chemical_formula_sum '[Y6 Ag6 Sb6]' _cell_volume [436.4221] _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 [ Y Y0 4 0.0000 0.2029 0.8004 1 Y Y1 2 0.0000 0.0000 0.4115 1 Ag Ag2 4 0.5000 0.1327 0.1150 1 Ag Ag3 2 0.5000 0.0000 0.7577 1 Sb Sb4 4 0.5000 0.1621 0.4976 1 Sb Sb5 2 0.0000 0.0000 0.0047 1 ]

QE_TB

JQE-794325

TaC

data_[Ta2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1941] _cell_length_b [3.3278] _cell_length_c [2.7627] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TaC] _chemical_formula_sum '[Ta2 C2]' _cell_volume [43.2692] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.0000 1 C C1 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm006008833

Li5MgBi2

data_[Li10Mg2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9321] _cell_length_b [4.9321] _cell_length_c [18.2342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Li5MgBi2] _chemical_formula_sum '[Li10 Mg2 Bi4]' _cell_volume [384.1300] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.1466 1 Li Li1 4 0.3333 0.6667 0.5647 1 Li Li2 2 0.3333 0.6667 0.7500 1 Mg Mg3 2 0.3333 0.6667 0.2500 1 Bi Bi4 4 0.3333 0.6667 0.0985 1 ]

ALEX_PBE

agm003916715

TeWBr2

data_[Te1W1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2729] _cell_length_b [4.9244] _cell_length_c [5.7930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TeWBr2] _chemical_formula_sum '[Te1 W1 Br2]' _cell_volume [93.3683] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 1 0.5000 0.0000 0.0000 1 W W1 1 0.0000 0.0000 0.5000 1 Br Br2 1 0.0000 0.5000 0.0000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm006117008

CaSm5Hg6

data_[Ca2Sm10Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3595] _cell_length_b [16.0343] _cell_length_c [7.6139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CaSm5Hg6] _chemical_formula_sum '[Ca2 Sm10 Hg12]' _cell_volume [654.3025] _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 Sm Sm1 4 0.0000 0.3331 0.5000 1 Sm Sm2 4 0.0000 0.3359 0.0000 1 Sm Sm3 2 0.0000 0.0000 0.5000 1 Hg Hg4 8 0.0000 0.1675 0.2494 1 Hg Hg5 4 0.0000 0.5000 0.2519 1 ]

OQMD

451355

CeGdRh2

data_[Ce4Gd4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Gd 1.2000 1.8000 1.0750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0252] _cell_length_b [7.0252] _cell_length_c [7.0252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeGdRh2] _chemical_formula_sum '[Ce4 Gd4 Rh8]' _cell_volume [346.7124] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004618367

LiTh2Zr3N6

data_[Li2Th4Zr6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8470] _cell_length_b [3.3640] _cell_length_c [6.9221] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7090] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiTh2Zr3N6] _chemical_formula_sum '[Li2 Th4 Zr6 N12]' _cell_volume [332.8131] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Th Th1 4 0.1602 0.0000 0.3188 1 Zr Zr2 4 0.1586 0.0000 0.8300 1 Zr Zr3 2 0.0000 0.5000 0.5000 1 N N4 4 0.0047 0.0000 0.7307 1 N N5 4 0.1595 0.5000 0.5995 1 N N6 4 0.1686 0.5000 0.0645 1 ]

ALEX_PBE

agm002958699

Fe(BRu)2

data_[Fe2B4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.0064] _cell_length_b [6.0064] _cell_length_c [2.8336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Fe(BRu)2] _chemical_formula_sum '[Fe2 B4 Ru4]' _cell_volume [102.2269] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1 B B1 4 0.1346 0.3654 0.0000 1 Ru Ru2 4 0.1594 0.6594 0.5000 1 ]

QE_TB

JQE-673735

SbPbO

data_[Sb1Pb1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.9749] _cell_length_b [2.9749] _cell_length_c [5.9013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [SbPbO] _chemical_formula_sum '[Sb1 Pb1 O1]' _cell_volume [45.2289] _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 [ Sb Sb0 1 0.6667 0.3333 0.7526 1 Pb Pb1 1 0.3333 0.6667 0.3022 1 O O2 1 0.0000 0.0000 0.9451 1 ]

OQMD

475693

Lu2PaOs

data_[Lu8Pa4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Pa 1.5000 1.8000 1.0400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0172] _cell_length_b [7.0172] _cell_length_c [7.0172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Lu2PaOs] _chemical_formula_sum '[Lu8 Pa4 Os4]' _cell_volume [345.5302] _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 8 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003908902

TlFeP

data_[Tl1Fe1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.8764] _cell_length_b [3.8764] _cell_length_c [4.5304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TlFeP] _chemical_formula_sum '[Tl1 Fe1 P1]' _cell_volume [58.9551] _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 0.3333 0.6667 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 P P2 1 0.6667 0.3333 0.0000 1 ]

ALEX_PBE

agm002971614

Mn(NbCr)2

data_[Mn2Nb4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.8774] _cell_length_b [5.8774] _cell_length_c [4.2531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mn(NbCr)2] _chemical_formula_sum '[Mn2 Nb4 Cr4]' _cell_volume [146.9153] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.1833 0.6833 0.5000 1 Cr Cr2 4 0.1420 0.3580 0.0000 1 ]

ALEX_PBE

agm004734230

La4Pr3TmTe8

data_[La12Pr9Tm3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0850] _cell_length_b [9.0850] _cell_length_c [22.0721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La4Pr3TmTe8] _chemical_formula_sum '[La12 Pr9 Tm3 Te24]' _cell_volume [1577.6831] _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 9 0.0000 0.5000 0.5000 1 La La1 3 -0.0000 -0.0000 0.5000 1 Pr Pr2 9 0.0000 0.5000 0.0000 1 Tm Tm3 3 -0.0000 -0.0000 0.0000 1 Te Te4 18 0.0097 0.5048 0.7469 1 Te Te5 6 0.0000 0.0000 0.2507 1 ]

ALEX_PBE

agm002955655

Ba(ZrAl)2

data_[Ba2Zr4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.8393] _cell_length_b [8.8393] _cell_length_c [3.1067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba(ZrAl)2] _chemical_formula_sum '[Ba2 Zr4 Al4]' _cell_volume [242.7391] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.1224 0.3776 0.0000 1 Al Al2 4 0.1687 0.6687 0.5000 1 ]

OQMD

546398

BaBeBi2

data_[Ba4Be4Bi8] 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 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8188] _cell_length_b [7.8188] _cell_length_c [7.8188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaBeBi2] _chemical_formula_sum '[Ba4 Be4 Bi8]' _cell_volume [477.9972] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Be Be1 4 0.0000 0.0000 0.0000 1 Bi Bi2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm001446659

V2AgBBr

data_[V2Ag1B1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2129] _cell_length_b [4.2129] _cell_length_c [4.7791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [V2AgBBr] _chemical_formula_sum '[V2 Ag1 B1 Br1]' _cell_volume [84.8210] _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 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005036726

CsSmTmTe3

data_[Cs2Sm2Tm2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.7030] _cell_length_b [5.0313] _cell_length_c [11.3459] _cell_angle_alpha [90.0000] _cell_angle_beta [114.1170] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsSmTmTe3] _chemical_formula_sum '[Cs2 Sm2 Tm2 Te6]' _cell_volume [505.5439] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.4857 0.7500 0.2545 1 Sm Sm1 2 0.0418 0.7500 0.3836 1 Tm Tm2 2 0.0050 0.7500 0.8639 1 Te Te3 2 0.1688 0.2500 0.9634 1 Te Te4 2 0.1776 0.7500 0.6825 1 Te Te5 2 0.2619 0.2500 0.3776 1 ]

ALEX_PBE

agm005038882

LaYPuN3

data_[La2Y2Pu2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.3634] _cell_length_b [3.6181] _cell_length_c [8.6145] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7650] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LaYPuN3] _chemical_formula_sum '[La2 Y2 Pu2 N6]' _cell_volume [226.8268] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.1721 0.7500 0.6472 1 Y Y1 2 0.3683 0.2500 0.3499 1 Pu Pu2 2 0.0670 0.7500 0.0899 1 N N3 2 0.1129 0.7500 0.3482 1 N N4 2 0.2266 0.2500 0.0862 1 N N5 2 0.3947 0.2500 0.6227 1 ]

ALEX_SCAN

agm003173412

CaLa2In

data_[Ca1La2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9856] _cell_length_b [4.9856] _cell_length_c [4.9969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaLa2In] _chemical_formula_sum '[Ca1 La2 In1]' _cell_volume [124.2058] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 La La1 2 0.0000 0.5000 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005199104

CeHoPSe

data_[Ce3Ho3P3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0671] _cell_length_b [4.0671] _cell_length_c [20.3321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeHoPSe] _chemical_formula_sum '[Ce3 Ho3 P3 Se3]' _cell_volume [291.2594] _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 [ Ce Ce0 3 0.0000 0.0000 0.0061 1 Ho Ho1 3 0.0000 0.0000 0.4938 1 P P2 3 0.0000 0.0000 0.7534 1 Se Se3 3 0.0000 0.0000 0.2467 1 ]

ALEX_PBE

agm003580575

In6IrRh3

data_[In12Ir2Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8976] _cell_length_b [6.8355] _cell_length_c [11.0158] _cell_angle_alpha [90.0000] _cell_angle_beta [127.5945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [In6IrRh3] _chemical_formula_sum '[In12 Ir2 Rh6]' _cell_volume [411.5267] _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 [ In In0 4 0.0358 0.5336 0.7539 1 In In1 4 0.2258 0.1538 0.5749 1 In In2 4 0.4173 0.6510 0.5679 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 Rh Rh4 4 0.2965 0.6746 0.2510 1 Rh Rh5 2 0.5000 0.0000 0.5000 1 ]

OQMD

515308

CaBAu2

data_[Ca4B4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6406] _cell_length_b [6.6406] _cell_length_c [6.6406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaBAu2] _chemical_formula_sum '[Ca4 B4 Au8]' _cell_volume [292.8317] _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 0.0000 1 B B1 4 0.0000 0.0000 0.5000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm005599942

La2YCu6

data_[La2Y1Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.4468] _cell_length_b [7.4468] _cell_length_c [3.7710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [La2YCu6] _chemical_formula_sum '[La2 Y1 Cu6]' _cell_volume [181.1060] _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 0.3333 0.6667 0.0000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Cu Cu2 6 0.0000 0.3300 0.5000 1 ]

ALEX_PBE

agm003896521

Zr2Fe

data_[Zr2Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3899] _cell_length_b [4.3899] _cell_length_c [3.3418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Zr2Fe] _chemical_formula_sum '[Zr2 Fe1]' _cell_volume [55.7735] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.3333 0.6667 0.2822 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm003205239

Mn2FeN2

data_[Mn4Fe2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.7946] _cell_length_b [2.7946] _cell_length_c [11.1775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mn2FeN2] _chemical_formula_sum '[Mn4 Fe2 N4]' _cell_volume [87.2958] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.3484 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.1640 1 ]

ALEX_PBE

agm003299059

CsHg5

data_[Cs1Hg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.5818] _cell_length_b [6.5818] _cell_length_c [5.4486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CsHg5] _chemical_formula_sum '[Cs1 Hg5]' _cell_volume [204.4073] _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 0.5000 1 Hg Hg1 3 0.0000 0.5000 0.0000 1 Hg Hg2 2 0.3333 0.6667 0.5000 1 ]

ALEX_PBE

agm005605301

Pm3ErPt2

data_[Pm6Er2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.8494] _cell_length_b [9.0461] _cell_length_c [7.2804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Pm3ErPt2] _chemical_formula_sum '[Pm6 Er2 Pt4]' _cell_volume [319.3772] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.3329 0.6440 1 Pm Pm1 2 0.5000 0.1612 0.3550 1 Pm Pm2 2 0.5000 0.4141 0.9937 1 Er Er3 2 0.0000 0.0865 0.0053 1 Pt Pt4 2 0.0000 0.3362 0.2375 1 Pt Pt5 2 0.5000 0.1557 0.7645 1 ]

ALEX_PBE

agm003701414

SrAl7Ag12

data_[Sr2Al14Ag24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.5956] _cell_length_b [9.5956] _cell_length_c [9.5956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [SrAl7Ag12] _chemical_formula_sum '[Sr2 Al14 Ag24]' _cell_volume [883.5237] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.2500 0.2500 0.2500 1 Al Al2 6 0.0000 0.0000 0.5000 1 Ag Ag3 24 0.0000 0.2452 0.3502 1 ]

OQMD

903652

MnCdTc

data_[Mn4Cd4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9248] _cell_length_b [5.9248] _cell_length_c [5.9248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnCdTc] _chemical_formula_sum '[Mn4 Cd4 Tc4]' _cell_volume [207.9819] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004579325

PaGe2(O3F)2

data_[Pa1Ge2O6F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0164] _cell_length_b [6.0164] _cell_length_c [5.9496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [PaGe2(O3F)2] _chemical_formula_sum '[Pa1 Ge2 O6 F2]' _cell_volume [186.5033] _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 [ Pa Pa0 1 0.0000 0.0000 0.0000 1 Ge Ge1 2 0.3333 0.6667 0.7115 1 O O2 6 0.1731 0.3462 0.7999 1 F F3 2 0.3333 0.6667 0.4177 1 ]

ALEX_PBE

agm004570270

Ba2Cd2BiO6

data_[Ba6Cd6Bi3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.5181] _cell_length_b [6.5181] _cell_length_c [17.5693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2Cd2BiO6] _chemical_formula_sum '[Ba6 Cd6 Bi3 O18]' _cell_volume [646.4303] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.2055 1 Cd Cd1 6 0.0000 0.0000 0.4150 1 Bi Bi2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0394 0.5197 0.7532 1 ]

ALEX_PBE

agm004748943

NdMg2Ru2C

data_[Nd1Mg2Ru2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1805] _cell_length_b [4.1805] _cell_length_c [5.9451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdMg2Ru2C] _chemical_formula_sum '[Nd1 Mg2 Ru2 C1]' _cell_volume [103.8992] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.5000 1 Mg Mg1 2 0.5000 0.5000 0.2637 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.0000 1 ]

OQMD

815139

MnZnBiAu

data_[Mn4Zn4Bi4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8162] _cell_length_b [6.8162] _cell_length_c [6.8162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnZnBiAu] _chemical_formula_sum '[Mn4 Zn4 Bi4 Au4]' _cell_volume [316.6866] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005755359

MgCo2O3

data_[Mg4Co8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2429] _cell_length_b [9.0972] _cell_length_c [5.2402] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2835] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MgCo2O3] _chemical_formula_sum '[Mg4 Co8 O12]' _cell_volume [235.9148] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.3324 0.0000 1 Co Co1 4 0.0000 0.1644 0.5000 1 Co Co2 2 0.0000 0.0000 0.0000 1 Co Co3 2 0.0000 0.5000 0.5000 1 O O4 8 0.2486 0.1683 0.2458 1 O O5 4 0.2434 0.5000 0.2450 1 ]

OQMD

1546778

Cs2YGaBr6

data_[Cs8Y4Ga4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.6683] _cell_length_b [11.6683] _cell_length_c [11.6683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2YGaBr6] _chemical_formula_sum '[Cs8 Y4 Ga4 Br24]' _cell_volume [1588.6432] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2594 1 ]

ALEX_PBE

agm005791734

TePtI6

data_[Te2Pt2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4841] _cell_length_b [11.6528] _cell_length_c [8.0630] _cell_angle_alpha [90.0000] _cell_angle_beta [115.8727] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TePtI6] _chemical_formula_sum '[Te2 Pt2 I12]' _cell_volume [801.7864] _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 [ Te Te0 2 0.0000 0.0000 0.0000 1 Pt Pt1 2 0.0000 0.0000 0.5000 1 I I2 8 0.0704 0.1616 0.7508 1 I I3 4 0.1660 0.5000 0.7341 1 ]

ALEX_PBE

agm005770597

Cd6CuPd2

data_[Cd12Cu2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2205] _cell_length_b [4.2184] _cell_length_c [8.9923] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8351] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd6CuPd2] _chemical_formula_sum '[Cd12 Cu2 Pd4]' _cell_volume [336.4914] _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 4 0.0016 0.0000 0.8123 1 Cd Cd1 4 0.1630 0.5000 0.4009 1 Cd Cd2 4 0.1683 0.5000 0.0613 1 Cu Cu3 2 0.0000 0.0000 0.5000 1 Pd Pd4 4 0.1701 0.5000 0.7199 1 ]

ALEX_PBE

agm005019467

PaSi2MoOs

data_[Pa2Si4Mo2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1790] _cell_length_b [4.1790] _cell_length_c [9.8888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PaSi2MoOs] _chemical_formula_sum '[Pa2 Si4 Mo2 Os2]' _cell_volume [172.6982] _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 [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3791 1 Mo Mo2 2 0.0000 0.5000 0.7500 1 Os Os3 2 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm003495448

K2CrI6

data_[K4Cr2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [7.2421] _cell_length_b [7.5695] _cell_length_c [12.9260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [K2CrI6] _chemical_formula_sum '[K4 Cr2 I12]' _cell_volume [708.5967] _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 4 0.0000 0.0000 0.2472 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 I I2 4 0.0000 0.5000 0.2151 1 I I3 4 0.1755 0.1856 0.5000 1 I I4 4 0.1837 0.1873 0.0000 1 ]

ALEX_SCAN

agm002924288

Co2H2Os

data_[Co4H4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.6263] _cell_length_b [2.6263] _cell_length_c [11.3200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Co2H2Os] _chemical_formula_sum '[Co4 H4 Os2]' _cell_volume [78.0785] _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 [ Co Co0 4 0.0000 0.0000 0.3458 1 H H1 4 0.0000 0.5000 0.2500 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm002492869

In3HO

data_[In3H1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4897] _cell_length_b [4.4897] _cell_length_c [4.4897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [In3HO] _chemical_formula_sum '[In3 H1 O1]' _cell_volume [90.5035] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 3 0.0000 0.0000 0.5000 1 H H1 1 0.0000 0.0000 0.0000 1 O O2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004710702

Pm8Ge3SBr4

data_[Pm24Ge9S3Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4195] _cell_length_b [8.4195] _cell_length_c [21.8249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm8Ge3SBr4] _chemical_formula_sum '[Pm24 Ge9 S3 Br12]' _cell_volume [1339.8419] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0096 0.5048 0.7357 1 Pm Pm1 6 0.0000 0.0000 0.2623 1 Ge Ge2 9 0.0000 0.5000 0.0000 1 S S3 3 -0.0000 -0.0000 0.0000 1 Br Br4 9 0.0000 0.5000 0.5000 1 Br Br5 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm002681577

LiTeH2

data_[Li4Te4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7859] _cell_length_b [5.7859] _cell_length_c [5.7859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiTeH2] _chemical_formula_sum '[Li4 Te4 H8]' _cell_volume [193.6927] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.0000 0.5000 1 H H2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm003468065

Tb2Dy5Er

data_[Tb4Dy10Er2] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.0741] _cell_length_b [14.1476] _cell_length_c [4.9935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Tb2Dy5Er] _chemical_formula_sum '[Tb4 Dy10 Er2]' _cell_volume [499.7596] _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 0.2495 0.1248 0.5000 1 Dy Dy1 4 0.0006 0.7502 0.0000 1 Dy Dy2 4 0.2496 0.3751 0.5000 1 Dy Dy3 2 0.0000 0.5000 0.0000 1 Er Er4 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003653202

SmTh4Sb5

data_[Sm2Th8Sb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5023] _cell_length_b [4.5023] _cell_length_c [31.7904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SmTh4Sb5] _chemical_formula_sum '[Sm2 Th8 Sb10]' _cell_volume [644.4216] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.0000 0.2000 1 Th Th2 4 0.0000 0.0000 0.4003 1 Sb Sb3 4 0.0000 0.0000 0.0992 1 Sb Sb4 4 0.0000 0.0000 0.3002 1 Sb Sb5 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003290142

Hf3Sc4

data_[Hf6Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3720] _cell_length_b [3.1123] _cell_length_c [7.8775] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf3Sc4] _chemical_formula_sum '[Hf6 Sc8]' _cell_volume [331.5390] _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 [ Hf Hf0 4 0.2195 0.0000 0.1342 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.0843 0.0000 0.7030 1 Sc Sc3 4 0.1380 0.5000 0.3986 1 ]

ALEX_PBE

agm002999958

Na2Mg2Os

data_[Na4Mg4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.1060] _cell_length_b [8.1060] _cell_length_c [2.9530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na2Mg2Os] _chemical_formula_sum '[Na4 Mg4 Os2]' _cell_volume [194.0338] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1223 0.3777 0.0000 1 Mg Mg1 4 0.1843 0.6843 0.5000 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]

OQMD

31516

Pu(Mg4Al3)4

data_[Pu2Mg32Al24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [10.5206] _cell_length_b [10.5206] _cell_length_c [10.5206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Pu(Mg4Al3)4] _chemical_formula_sum '[Pu2 Mg32 Al24]' _cell_volume [1164.4547] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Mg Mg1 24 0.0385 0.3584 0.3584 1 Mg Mg2 8 0.1779 0.1779 0.8221 1 Al Al3 24 0.0907 0.2764 0.0907 1 ]

ALEX_PBE

agm005073550

AcNiPIr6

data_[Ac4Ni4P4Ir24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.0090] _cell_length_b [9.2644] _cell_length_c [11.7268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [AcNiPIr6] _chemical_formula_sum '[Ac4 Ni4 P4 Ir24]' _cell_volume [652.8269] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.2500 0.8265 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 P P2 4 0.0000 0.0000 0.5000 1 Ir Ir3 16 0.2401 0.0261 0.1339 1 Ir Ir4 4 0.0000 0.2500 0.0888 1 Ir Ir5 4 0.0000 0.2500 0.5644 1 ]

ALEX_PBE

agm003390806

Li2CdSn2

data_[Li8Cd4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.6863] _cell_length_b [11.7813] _cell_length_c [6.0206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Li2CdSn2] _chemical_formula_sum '[Li8 Cd4 Sn8]' _cell_volume [474.2618] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2474 0.3292 0.5000 1 Cd Cd1 4 0.0000 0.5000 0.2500 1 Sn Sn2 8 0.1530 0.0937 0.5000 1 ]

OQMD

1623462

YTm(GaRh2)2

data_[Y1Tm1Ga2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5493] _cell_length_b [4.5493] _cell_length_c [6.4438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YTm(GaRh2)2] _chemical_formula_sum '[Y1 Tm1 Ga2 Rh4]' _cell_volume [133.3651] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.0000 1 Tm Tm1 1 0.0000 0.0000 0.5000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Ga Ga3 1 0.5000 0.5000 0.5000 1 Rh Rh4 4 0.0000 0.5000 0.2532 1 ]

ALEX_PBE

agm004660770

Tb3Ce2Dy6Th

data_[Tb6Ce4Dy12Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1287] _cell_length_b [10.6146] _cell_length_c [11.7078] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0659] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Ce2Dy6Th] _chemical_formula_sum '[Tb6 Ce4 Dy12 Th2]' _cell_volume [749.9143] _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 0.1668 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Ce Ce2 4 0.0000 0.3333 0.0000 1 Dy Dy3 8 0.2490 0.1661 0.2467 1 Dy Dy4 4 0.2493 0.0000 0.7533 1 Th Th5 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003320009

K2Pu2Br7

data_[K4Pu4Br14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pu 1.2800 1.7500 0.9675 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.5412] _cell_length_b [11.0094] _cell_length_c [7.7541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [K2Pu2Br7] _chemical_formula_sum '[K4 Pu4 Br14]' _cell_volume [814.5061] _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 4 0.2447 0.0000 0.5000 1 Pu Pu1 4 0.0000 0.2780 0.0000 1 Br Br2 8 0.2500 0.2500 0.2412 1 Br Br3 4 0.0000 0.5000 0.2270 1 Br Br4 2 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm003190184

SrTe2Mo

data_[Sr2Te4Mo2] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9599] _cell_length_b [3.8261] _cell_length_c [7.0185] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7697] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrTe2Mo] _chemical_formula_sum '[Sr2 Te4 Mo2]' _cell_volume [206.6860] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Te Te1 4 0.2375 0.5000 0.6936 1 Mo Mo2 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004955102

Na2TbAgBr6

data_[Na6Tb3Ag3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.3866] _cell_length_b [7.3866] _cell_length_c [19.8230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Na2TbAgBr6] _chemical_formula_sum '[Na6 Tb3 Ag3 Br18]' _cell_volume [936.6758] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.4777 1 Na Na1 3 0.0000 0.0000 0.9865 1 Tb Tb2 3 0.0000 0.0000 0.6756 1 Ag Ag3 3 0.0000 0.0000 0.1874 1 Br Br4 9 0.0377 0.3387 0.7515 1 Br Br5 9 0.0379 0.6791 0.2523 1 ]

ALEX_PBE

agm005195009

CaPrDyZn

data_[Ca1Pr1Dy1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6006] _cell_length_b [3.6006] _cell_length_c [9.2782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaPrDyZn] _chemical_formula_sum '[Ca1 Pr1 Dy1 Zn1]' _cell_volume [120.2854] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.1271 1 Pr Pr1 1 0.5000 0.5000 0.7989 1 Dy Dy2 1 0.0000 0.0000 0.5207 1 Zn Zn3 1 0.5000 0.5000 0.3380 1 ]

ALEX_PBE

agm004545258

K2H2SCl2

data_[K4H4S2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7106] _cell_length_b [3.9295] _cell_length_c [8.7662] _cell_angle_alpha [90.0000] _cell_angle_beta [126.6337] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2H2SCl2] _chemical_formula_sum '[K4 H4 S2 Cl4]' _cell_volume [323.7131] _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 4 0.0200 0.5000 0.3080 1 H H1 4 0.1469 0.0000 0.1431 1 S S2 2 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.1948 0.0000 0.6770 1 ]

ALEX_PBE

agm003934416

KRePb

data_[K1Re1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2132] _cell_length_b [3.2132] _cell_length_c [8.1397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [KRePb] _chemical_formula_sum '[K1 Re1 Pb1]' _cell_volume [72.7796] _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 0.9856 1 Re Re1 1 0.3333 0.6667 0.6397 1 Pb Pb2 1 0.6667 0.3333 0.3747 1 ]

ALEX_PBE

agm005885757

TbTl2F5

data_[Tb4Tl8F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.5290] _cell_length_b [7.4589] _cell_length_c [7.0228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TbTl2F5] _chemical_formula_sum '[Tb4 Tl8 F20]' _cell_volume [603.9121] _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 0.0023 0.7500 0.9400 1 Tl Tl1 8 0.1715 0.5010 0.4780 1 F F2 8 0.0687 0.0356 0.8580 1 F F3 4 0.0199 0.7500 0.6241 1 F F4 4 0.1624 0.7500 0.1159 1 F F5 4 0.1842 0.2500 0.1480 1 ]

ALEX_PBE

agm004910199

BaBiH2F8

data_[Ba2Bi2H4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3406] _cell_length_b [4.8754] _cell_length_c [9.2225] _cell_angle_alpha [90.0000] _cell_angle_beta [94.3182] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaBiH2F8] _chemical_formula_sum '[Ba2 Bi2 H4 F16]' _cell_volume [329.1206] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Bi Bi1 2 0.0000 0.0000 0.5000 1 H H2 4 0.0152 0.5000 0.7143 1 F F3 8 0.0185 0.2630 0.7190 1 F F4 4 0.1559 0.5000 0.0235 1 F F5 4 0.1938 0.5000 0.5022 1 ]

ALEX_PBE

agm002441471

CaInNi3

data_[Ca1In1Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5795] _cell_length_b [4.5795] _cell_length_c [4.5795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaInNi3] _chemical_formula_sum '[Ca1 In1 Ni3]' _cell_volume [96.0384] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Ni Ni2 3 0.0000 0.0000 0.5000 1 ]

MP

mp-1206515

SmSi2Ru3

data_[Sm1Si2Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.6191] _cell_length_b [5.6191] _cell_length_c [3.6178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [SmSi2Ru3] _chemical_formula_sum '[Sm1 Si2 Ru3]' _cell_volume [98.9249] _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 Si Si1 2 0.3333 0.6667 0.0000 1 Ru Ru2 3 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm001338838

AcPrAlSn

data_[Ac4Pr4Al4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8940] _cell_length_b [7.8940] _cell_length_c [7.8940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPrAlSn] _chemical_formula_sum '[Ac4 Pr4 Al4 Sn4]' _cell_volume [491.9161] _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 Pr Pr1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005908636

TbPm4Ag

data_[Tb1Pm4Ag1] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6462] _cell_length_b [3.6462] _cell_length_c [14.1565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbPm4Ag] _chemical_formula_sum '[Tb1 Pm4 Ag1]' _cell_volume [188.2100] _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 0.0000 1 Pm Pm1 2 0.0000 0.0000 0.3618 1 Pm Pm2 2 0.5000 0.5000 0.1775 1 Ag Ag3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003922191

Li2LaPb

data_[Li4La2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9099] _cell_length_b [3.6328] _cell_length_c [5.8845] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0920] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2LaPb] _chemical_formula_sum '[Li4 La2 Pb2]' _cell_volume [208.5705] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2346 0.5000 0.6847 1 La La1 2 0.0000 0.5000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002995297

Mg(TaMo)2

data_[Mg2Ta4Mo4] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5602] _cell_length_b [7.5602] _cell_length_c [3.2320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg(TaMo)2] _chemical_formula_sum '[Mg2 Ta4 Mo4]' _cell_volume [184.7325] _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 Ta Ta1 4 0.1502 0.6502 0.5000 1 Mo Mo2 4 0.1452 0.3548 0.0000 1 ]

ALEX_PBE

agm001262357

YSnHg

data_[Y1Sn1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7727] _cell_length_b [4.7727] _cell_length_c [3.9623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [YSnHg] _chemical_formula_sum '[Y1 Sn1 Hg1]' _cell_volume [78.1619] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.6667 0.3333 0.3084 1 Sn Sn1 1 0.0000 0.0000 0.7249 1 Hg Hg2 1 0.3333 0.6667 0.9666 1 ]

ALEX_PBE

agm005710398

La3Al6Ga5

data_[La6Al12Ga10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.3654] _cell_length_b [13.1163] _cell_length_c [10.2466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [La3Al6Ga5] _chemical_formula_sum '[La6 Al12 Ga10]' _cell_volume [586.6946] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1760 0.2510 1 La La1 2 0.0000 0.5000 0.2433 1 Al Al2 4 0.0000 0.1700 0.8879 1 Al Al3 4 0.0000 0.3483 0.5100 1 Al Al4 2 0.0000 0.0000 0.0302 1 Al Al5 2 0.0000 0.0000 0.4843 1 Ga Ga6 4 0.0000 0.1655 0.6326 1 Ga Ga7 4 0.0000 0.3626 0.9749 1 Ga Ga8 2 0.0000 0.5000 0.7003 1 ]

ALEX_PBE

agm004418842

Cr2CuAs

data_[Cr2Cu1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1179] _cell_length_b [3.1179] _cell_length_c [5.4308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Cr2CuAs] _chemical_formula_sum '[Cr2 Cu1 As1]' _cell_volume [52.7949] _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 [ Cr Cr0 1 0.0000 0.0000 0.0159 1 Cr Cr1 1 0.5000 0.5000 0.2387 1 Cu Cu2 1 0.0000 0.0000 0.4938 1 As As3 1 0.5000 0.5000 0.7516 1 ]

ALEX_PBE

agm004458432

RbMo

data_[Rb8Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [15.7414] _cell_length_b [15.7414] _cell_length_c [3.2545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [RbMo] _chemical_formula_sum '[Rb8 Mo8]' _cell_volume [806.4481] _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 [ Rb Rb0 8 0.0302 0.7400 0.5000 1 Mo Mo1 8 0.1983 0.2517 0.5000 1 ]

ALEX_PBE

agm003332295

Nd2Y3Er4

data_[Nd8Y12Er16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.3031] _cell_length_b [11.6108] _cell_length_c [6.1451] _cell_angle_alpha [90.0000] _cell_angle_beta [96.1466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd2Y3Er4] _chemical_formula_sum '[Nd8 Y12 Er16]' _cell_volume [1156.5316] _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 0.1230 0.3550 0.8211 1 Y Y1 8 0.1645 0.0984 0.0970 1 Y Y2 4 0.0000 0.4012 0.2500 1 Er Er3 8 0.0465 0.1397 0.5162 1 Er Er4 8 0.2166 0.3616 0.3490 1 ]

ALEX_PBE

agm002026290

TiBTeRh

data_[Ti2B2Te2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.0345] _cell_length_b [3.3365] _cell_length_c [6.5106] _cell_angle_alpha [90.0000] _cell_angle_beta [126.7092] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TiBTeRh] _chemical_formula_sum '[Ti2 B2 Te2 Rh2]' _cell_volume [139.9156] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.1391 0.5000 0.0091 1 B B1 2 0.3998 0.5000 0.8901 1 Te Te2 2 0.3598 0.0000 0.4367 1 Rh Rh3 2 0.2227 0.0000 0.7314 1 ]

ALEX_PBE

agm005192626

BaLiCaHg

data_[Ba2Li2Ca2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7421] _cell_length_b [4.5863] _cell_length_c [13.1185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [BaLiCaHg] _chemical_formula_sum '[Ba2 Li2 Ca2 Hg2]' _cell_volume [285.3051] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.7398 1 Li Li1 2 0.0000 0.0000 0.4592 1 Ca Ca2 2 0.5000 0.0000 0.0252 1 Hg Hg3 2 0.5000 0.0000 0.3454 1 ]

OQMD

1234070

Np2O

data_[Np4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.0757] _cell_length_b [6.0757] _cell_length_c [3.7239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Np2O] _chemical_formula_sum '[Np4 O2]' _cell_volume [137.4647] _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 [ Np Np0 4 0.2098 0.7902 0.5000 1 O O1 2 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm002320955

SrAgSn2

data_[Sr4Ag4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6936] _cell_length_b [11.7173] _cell_length_c [7.4565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrAgSn2] _chemical_formula_sum '[Sr4 Ag4 Sn8]' _cell_volume [410.0851] _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 0.0806 0.7500 1 Ag Ag1 4 0.0000 0.1989 0.2500 1 Sn Sn2 8 0.0000 0.3695 0.5486 1 ]