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
ALEX_PBE	agm003823488	KCoTc2	data_[K2Co2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3037] _cell_length_b [10.0941] _cell_length_c [2.5074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [KCoTc2] _chemical_formula_sum '[K2 Co2 Tc4]' _cell_volume [134.2361] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Co Co1 2 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.2500 0.2500 0.5000 1 ]
ALEX_SCAN	agm002219216	RbLiCoS2	data_[Rb2Li2Co2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8732] _cell_length_b [3.8732] _cell_length_c [13.0846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [RbLiCoS2] _chemical_formula_sum '[Rb2 Li2 Co2 S4]' _cell_volume [196.2907] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.7500 1 Li Li1 2 0.0000 0.0000 0.5000 1 Co Co2 2 0.0000 0.0000 0.0000 1 S S3 4 0.0000 0.5000 0.0936 1 ]
ALEX_SCAN	agm002688139	KCa2Pd	data_[K4Ca8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6501] _cell_length_b [7.6501] _cell_length_c [7.6501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KCa2Pd] _chemical_formula_sum '[K4 Ca8 Pd4]' _cell_volume [447.7127] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Ca Ca1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004663316	Ca3Sn(GeAu3)2	data_[Ca3Sn1Ge2Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8902] _cell_length_b [5.8902] _cell_length_c [9.7479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca3Sn(GeAu3)2] _chemical_formula_sum '[Ca3 Sn1 Ge2 Au6]' _cell_volume [292.8870] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.3333 0.6667 0.6043 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 Ge Ge3 2 0.3333 0.6667 0.0688 1 Au Au4 6 0.1679 0.3358 0.2712 1 ]
ALEX_PBE	agm002652766	NaC2O	data_[Na4C8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5309] _cell_length_b [5.5309] _cell_length_c [5.5309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaC2O] _chemical_formula_sum '[Na4 C8 O4]' _cell_volume [169.1911] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 C C1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005602247	NaLiHg	data_[Na2Li2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3231] _cell_length_b [4.3231] _cell_length_c [7.8534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NaLiHg] _chemical_formula_sum '[Na2 Li2 Hg2]' _cell_volume [146.7756] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.8588 1 Li Li1 2 0.0000 0.0000 0.5000 1 Hg Hg2 2 0.0000 0.5000 0.2710 1 ]
ALEX_PBE	agm004947734	LiTi(InI3)2	data_[Li3Ti3In6I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.0970] _cell_length_b [8.0970] _cell_length_c [19.9223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [LiTi(InI3)2] _chemical_formula_sum '[Li3 Ti3 In6 I18]' _cell_volume [1131.1408] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.1882 1 Ti Ti1 3 0.0000 0.0000 0.6752 1 In In2 3 0.0000 0.0000 0.4603 1 In In3 3 0.0000 0.0000 0.9703 1 I I4 9 0.0117 0.4280 0.4200 1 I I5 9 0.0924 0.7363 0.2562 1 ]
ALEX_PBE	agm002971126	Zr2Nb2Co	data_[Zr4Nb4Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5146] _cell_length_b [6.5146] _cell_length_c [4.5780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zr2Nb2Co] _chemical_formula_sum '[Zr4 Nb4 Co2]' _cell_volume [194.2886] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1669 0.6669 0.5000 1 Nb Nb1 4 0.1506 0.3494 0.0000 1 Co Co2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004915301	K2TlOsCl8	data_[K2Tl1Os1Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.5178] _cell_length_b [9.0690] _cell_length_c [6.8143] _cell_angle_alpha [90.0000] _cell_angle_beta [92.2483] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2TlOsCl8] _chemical_formula_sum '[K2 Tl1 Os1 Cl8]' _cell_volume [402.4819] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.5000 0.2385 0.5000 1 Tl Tl1 1 0.0000 0.5000 0.0000 1 Os Os2 1 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.2141 0.1854 0.8845 1 Cl Cl4 2 0.1847 0.0000 0.3002 1 Cl Cl5 2 0.2863 0.5000 0.3174 1 ]
MP	mp-1202357	CsRe3(Se2Br)2	data_[Cs4Re12Se16Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6826] _cell_length_b [19.3472] _cell_length_c [10.3349] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0058] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsRe3(Se2Br)2] _chemical_formula_sum '[Cs4 Re12 Se16 Br8]' _cell_volume [1210.9466] _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 0.0425 0.6901 0.0477 1 Re Re1 4 0.1409 0.0785 0.1083 1 Re Re2 4 0.1714 0.5591 0.6517 1 Re Re3 4 0.2141 0.5047 0.4296 1 Se Se4 4 0.0953 0.0227 0.3190 1 Se Se5 4 0.1787 0.1250 0.8887 1 Se Se6 4 0.2369 0.6344 0.4708 1 Se Se7 4 0.4891 0.5149 0.3031 1 Br Br8 4 0.3213 0.1909 0.2497 1 Br Br9 4 0.3986 0.6423 0.8587 1 ]
ALEX_PBE	agm002060782	LaZrCu	data_[La4Zr4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.3821] _cell_length_b [5.2068] _cell_length_c [15.9867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LaZrCu] _chemical_formula_sum '[La4 Zr4 Cu4]' _cell_volume [281.5279] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.5000 0.0000 0.6488 1 La La1 2 0.5000 0.0000 0.9779 1 Zr Zr2 2 0.0000 0.0000 0.4482 1 Zr Zr3 2 0.5000 0.0000 0.2946 1 Cu Cu4 2 0.0000 0.0000 0.1526 1 Cu Cu5 2 0.0000 0.0000 0.8165 1 ]
ALEX_PBE	agm003494772	Pr6Sm2Ga	data_[Pr12Sm4Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [10.2418] _cell_length_b [10.5919] _cell_length_c [5.5932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Pr6Sm2Ga] _chemical_formula_sum '[Pr12 Sm4 Ga2]' _cell_volume [606.7463] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0234 0.1947 0.5000 1 Pr Pr1 4 0.1312 0.6067 0.0000 1 Pr Pr2 4 0.1916 0.9353 0.0000 1 Sm Sm3 4 0.1994 0.2593 0.0000 1 Ga Ga4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm001987424	Nd2ScC	data_[Nd6Sc3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5838] _cell_length_b [3.5838] _cell_length_c [28.9743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2ScC] _chemical_formula_sum '[Nd6 Sc3 C3]' _cell_volume [322.2799] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.1171 1 Sc Sc1 3 0.0000 0.0000 0.0000 1 C C2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm001261316	TmSiIr	data_[Tm1Si1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.1702] _cell_length_b [4.1702] _cell_length_c [3.7435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TmSiIr] _chemical_formula_sum '[Tm1 Si1 Ir1]' _cell_volume [56.3783] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.0000 1 Si Si1 1 0.3333 0.6667 0.5000 1 Ir Ir2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE	agm001126268	CaCeCd2	data_[Ca1Ce1Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6718] _cell_length_b [3.6718] _cell_length_c [8.2838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaCeCd2] _chemical_formula_sum '[Ca1 Ce1 Cd2]' _cell_volume [111.6851] _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 Ce Ce1 1 0.5000 0.5000 0.0000 1 Cd Cd2 2 0.0000 0.0000 0.2546 1 ]
ALEX_SCAN	agm002266691	Gd2TlCu2	data_[Gd4Tl2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.2337] _cell_length_b [13.9298] _cell_length_c [3.5934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Gd2TlCu2] _chemical_formula_sum '[Gd4 Tl2 Cu4]' _cell_volume [211.9236] _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 [ Gd Gd0 4 0.0000 0.3666 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.2029 0.0000 1 ]
ALEX_PBE	agm002698966	MgPPb2	data_[Mg4P4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3912] _cell_length_b [7.3912] _cell_length_c [7.3912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgPPb2] _chemical_formula_sum '[Mg4 P4 Pb8]' _cell_volume [403.7853] _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 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004373701	LiTl2Tc	data_[Li1Tl2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7145] _cell_length_b [3.7145] _cell_length_c [5.8330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiTl2Tc] _chemical_formula_sum '[Li1 Tl2 Tc1]' _cell_volume [80.4815] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5030 1 Tl Tl1 1 0.0000 0.0000 0.9423 1 Tl Tl2 1 0.5000 0.5000 0.2873 1 Tc Tc3 1 0.5000 0.5000 0.7673 1 ]
ALEX_PBE	agm004210850	KLa2Tl	data_[K4La8Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2719] _cell_length_b [8.2719] _cell_length_c [8.2719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KLa2Tl] _chemical_formula_sum '[K4 La8 Tl4]' _cell_volume [566.0063] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.2500 1 La La1 4 0.0000 0.0000 0.0000 1 La La2 4 0.2500 0.2500 0.7500 1 Tl Tl3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm002147615	GaF3	data_[Ga1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7759] _cell_length_b [3.7759] _cell_length_c [3.7759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GaF3] _chemical_formula_sum '[Ga1 F3]' _cell_volume [53.8328] _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 [ Ga Ga0 1 0.0000 0.0000 0.0000 1 F F1 3 0.0000 0.0000 0.5000 1 ]
OQMD	747011	SbIr2Ru	data_[Sb4Ir8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3597] _cell_length_b [6.3597] _cell_length_c [6.3597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SbIr2Ru] _chemical_formula_sum '[Sb4 Ir8 Ru4]' _cell_volume [257.2226] _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 [ Sb Sb0 4 0.2500 0.2500 0.7500 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm002704992	BiSN2	data_[Bi4S4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9914] _cell_length_b [5.9914] _cell_length_c [5.9914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BiSN2] _chemical_formula_sum '[Bi4 S4 N8]' _cell_volume [215.0772] _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 [ Bi Bi0 4 0.0000 0.0000 0.5000 1 S S1 4 0.0000 0.0000 0.0000 1 N N2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004110835	TePSe	data_[Te4P4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.2635] _cell_length_b [6.0881] _cell_length_c [15.3170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [TePSe] _chemical_formula_sum '[Te4 P4 Se4]' _cell_volume [304.3286] _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 [ Te Te0 4 0.0000 0.0000 0.3523 1 P P1 4 0.0000 0.0000 0.0203 1 Se Se2 4 0.0000 0.0000 0.6275 1 ]
ALEX_PBE	agm003982941	YInCl	data_[Y2In2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4090] _cell_length_b [3.4090] _cell_length_c [15.6375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [YInCl] _chemical_formula_sum '[Y2 In2 Cl2]' _cell_volume [181.7291] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.6530 1 In In1 2 0.0000 0.0000 0.2950 1 Cl Cl2 2 0.0000 0.0000 0.0520 1 ]
ALEX_PBE	agm004972878	BaSi6GePt2	data_[Ba3Si18Ge3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8593] _cell_length_b [4.8593] _cell_length_c [33.1601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaSi6GePt2] _chemical_formula_sum '[Ba3 Si18 Ge3 Pt6]' _cell_volume [678.1079] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Si Si1 18 0.0024 0.5012 0.7660 1 Ge Ge2 3 -0.0000 -0.0000 0.5000 1 Pt Pt3 6 0.0000 0.0000 0.2610 1 ]
ALEX_PBE	agm003462942	Sm4Sb2Pt	data_[Sm8Sb4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.8674] _cell_length_b [4.3428] _cell_length_c [7.4435] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5501] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm4Sb2Pt] _chemical_formula_sum '[Sm8 Sb4 Pt2]' _cell_volume [458.8312] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1162 0.0000 0.4324 1 Sm Sm1 4 0.1182 0.5000 0.9803 1 Sb Sb2 4 0.2340 0.5000 0.7331 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
MP	mp-675022	CsPbCl3	data_[Cs3Pb3Cl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [8.0656] _cell_length_b [8.0656] _cell_length_c [10.0288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [CsPbCl3] _chemical_formula_sum '[Cs3 Pb3 Cl9]' _cell_volume [565.0051] _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 [ Cs Cs0 3 0.0000 0.0000 0.5000 1 Pb Pb1 3 0.0000 0.0000 0.0000 1 Cl Cl2 9 0.0000 0.5331 0.5000 1 ]
ALEX_PBE	agm001469143	LiZnGaI2	data_[Li1Zn1Ga1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8768] _cell_length_b [5.8768] _cell_length_c [5.5120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZnGaI2] _chemical_formula_sum '[Li1 Zn1 Ga1 I2]' _cell_volume [190.3677] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm001640231	NbSnHPd2	data_[Nb1Sn1H1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0310] _cell_length_b [4.0310] _cell_length_c [4.4372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbSnHPd2] _chemical_formula_sum '[Nb1 Sn1 H1 Pd2]' _cell_volume [72.0986] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.5000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003049388	SrRhBr	data_[Sr4Rh4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.2110] _cell_length_b [5.9975] _cell_length_c [8.0014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrRhBr] _chemical_formula_sum '[Sr4 Rh4 Br4]' _cell_volume [298.0581] _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 0.2101 0.7500 0.5830 1 Rh Rh1 4 0.0376 0.2500 0.7439 1 Br Br2 4 0.2053 0.7500 0.0071 1 ]
ALEX_PBE	agm004689031	Li3Ca3TaSe8	data_[Li9Ca9Ta3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2019] _cell_length_b [8.2019] _cell_length_c [18.8499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3Ca3TaSe8] _chemical_formula_sum '[Li9 Ca9 Ta3 Se24]' _cell_volume [1098.1797] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 9 0.0000 0.5000 0.0000 1 Ca Ca1 9 0.0000 0.5000 0.5000 1 Ta Ta2 3 -0.0000 -0.0000 0.5000 1 Se Se3 18 0.0365 0.5183 0.2479 1 Se Se4 6 0.0000 0.0000 0.2562 1 ]
JARVIS-DFT	JVASP-116497	Tl3SiF7	data_[Tl6Si2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [7.8362] _cell_length_b [7.8362] _cell_length_c [6.9057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Tl3SiF7] _chemical_formula_sum '[Tl6 Si2 F14]' _cell_volume [367.2383] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 6 0.1638 0.8362 0.7702 1 Si Si1 2 0.3333 0.6667 0.2358 1 F F2 6 0.1258 0.5629 0.0920 1 F F3 6 0.2294 0.4589 0.3779 1 F F4 2 0.0000 0.0000 0.0301 1 ]
ALEX_SCAN	agm002775759	ScTeO2	data_[Sc3Te3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2855] _cell_length_b [3.2855] _cell_length_c [19.5270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScTeO2] _chemical_formula_sum '[Sc3 Te3 O6]' _cell_volume [182.5396] _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 [ Sc Sc0 3 -0.0000 -0.0000 0.5000 1 Te Te1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1157 1 ]
ALEX_PBE	agm004957904	DyY(TmS3)2	data_[Dy3Y3Tm6S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.8611] _cell_length_b [6.8611] _cell_length_c [18.4100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [DyY(TmS3)2] _chemical_formula_sum '[Dy3 Y3 Tm6 S18]' _cell_volume [750.5367] _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 [ Y Y0 3 0.0000 0.0000 0.1851 1 Dy Dy1 3 0.0000 0.0000 0.6851 1 Tm Tm2 3 0.0000 0.0000 0.4849 1 Tm Tm3 3 0.0000 0.0000 0.9849 1 S S4 9 0.0078 0.3055 0.0831 1 S S5 9 0.0082 0.7031 0.5832 1 ]
ALEX_PBE	agm005400066	Pm(TlPd)3	data_[Pm2Tl6Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.4149] _cell_length_b [7.4149] _cell_length_c [7.4149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Pm(TlPd)3] _chemical_formula_sum '[Pm2 Tl6 Pd6]' _cell_volume [407.6726] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Tl Tl1 6 0.0000 0.2500 0.5000 1 Pd Pd2 6 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm004889449	SmAl2SbO8	data_[Sm2Al4Sb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.7474] _cell_length_b [6.7474] _cell_length_c [6.5730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SmAl2SbO8] _chemical_formula_sum '[Sm2 Al4 Sb2 O16]' _cell_volume [299.2541] _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 0.5000 0.2500 1 Al Al1 2 0.0000 0.0000 0.0000 1 Al Al2 2 0.0000 0.5000 0.7500 1 Sb Sb3 2 0.0000 0.0000 0.5000 1 O O4 8 0.0000 0.1678 0.2021 1 O O5 8 0.0000 0.3012 0.5672 1 ]
ALEX_PBE	agm001835701	PmLuAg	data_[Pm2Lu2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Lu 1.2700 1.7500 1.0010 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5812] _cell_length_b [3.5812] _cell_length_c [12.6650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PmLuAg] _chemical_formula_sum '[Pm2 Lu2 Ag2]' _cell_volume [162.4316] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0117 1 Lu Lu1 2 0.0000 0.0000 0.3102 1 Ag Ag2 2 0.0000 0.0000 0.6782 1 ]
ALEX_PBE	agm005994812	KBa3Na4	data_[K1Ba3Na4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6506] _cell_length_b [4.6506] _cell_length_c [19.3488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KBa3Na4] _chemical_formula_sum '[K1 Ba3 Na4]' _cell_volume [418.4822] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Ba Ba1 2 0.0000 0.0000 0.2565 1 Ba Ba2 1 0.0000 0.0000 0.5000 1 Na Na3 2 0.5000 0.5000 0.1299 1 Na Na4 2 0.5000 0.5000 0.3777 1 ]
ALEX_PBE	agm002447341	Ca3HfCl	data_[Ca3Hf1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4093] _cell_length_b [5.4093] _cell_length_c [5.4093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3HfCl] _chemical_formula_sum '[Ca3 Hf1 Cl1]' _cell_volume [158.2774] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.5000 0.5000 1 Hf Hf1 1 0.0000 0.0000 0.0000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004695516	Nd3Dy3ScS8	data_[Nd9Dy9Sc3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8738] _cell_length_b [7.8738] _cell_length_c [19.6224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd3Dy3ScS8] _chemical_formula_sum '[Nd9 Dy9 Sc3 S24]' _cell_volume [1053.5524] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 9 0.0000 0.5000 0.5000 1 Dy Dy1 9 0.0000 0.5000 0.0000 1 Sc Sc2 3 -0.0000 -0.0000 0.0000 1 S S3 18 0.0085 0.5042 0.7432 1 S S4 6 0.0000 0.0000 0.2549 1 ]
ALEX_PBE	agm005744160	Nd3AlSn2	data_[Nd12Al4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.6520] _cell_length_b [4.5209] _cell_length_c [12.3012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Nd3AlSn2] _chemical_formula_sum '[Nd12 Al4 Sn8]' _cell_volume [703.6069] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0529 0.2500 0.8802 1 Nd Nd1 4 0.1239 0.7500 0.4395 1 Nd Nd2 4 0.2132 0.2500 0.2054 1 Al Al3 4 0.1315 0.2500 0.6316 1 Sn Sn4 4 0.0162 0.7500 0.6884 1 Sn Sn5 4 0.1899 0.7500 0.0001 1 ]
QE_TB	JQE-318409	CaNb3	data_[Ca1Nb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.7877] _cell_length_b [4.3644] _cell_length_c [5.3767] _cell_angle_alpha [106.1221] _cell_angle_beta [104.3433] _cell_angle_gamma [89.9930] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CaNb3] _chemical_formula_sum '[Ca1 Nb3]' _cell_volume [82.4989] _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 0.9701 0.0244 0.9664 1 Nb Nb1 1 0.0929 0.6168 0.4466 1 Nb Nb2 1 0.5293 0.5455 0.0463 1 Nb Nb3 1 0.6106 0.1406 0.4375 1 ]
ALEX_PBE	agm001632090	La2AlCrC	data_[La2Al1Cr1C1] 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 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3752] _cell_length_b [5.3752] _cell_length_c [3.9129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2AlCrC] _chemical_formula_sum '[La2 Al1 Cr1 C1]' _cell_volume [113.0539] _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 Al Al1 1 0.5000 0.5000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm001534095	ZrCdIn2Co	data_[Zr1Cd1In2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0240] _cell_length_b [5.0240] _cell_length_c [5.3302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrCdIn2Co] _chemical_formula_sum '[Zr1 Cd1 In2 Co1]' _cell_volume [134.5367] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 In In2 2 0.0000 0.5000 0.0000 1 Co Co3 1 0.5000 0.5000 0.5000 1 ]
OQMD	1208970	AgPdSO	data_[Ag4Pd4S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5132] _cell_length_b [12.4675] _cell_length_c [5.3393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AgPdSO] _chemical_formula_sum '[Ag4 Pd4 S4 O4]' _cell_volume [233.8639] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.4277 0.2500 1 Pd Pd1 4 0.0000 0.1443 0.2500 1 S S2 4 0.0000 0.2226 0.7500 1 O O3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005786441	Pm4AlZn	data_[Pm8Al2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9006] _cell_length_b [3.7013] _cell_length_c [7.4547] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7788] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm4AlZn] _chemical_formula_sum '[Pm8 Al2 Zn2]' _cell_volume [340.7968] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1434 0.5000 0.3249 1 Pm Pm1 4 0.1474 0.5000 0.8202 1 Al Al2 2 0.0000 0.0000 0.0000 1 Zn Zn3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004918366	TbY4ErS8	data_[Tb3Y12Er3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.0581] _cell_length_b [8.0581] _cell_length_c [19.6955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbY4ErS8] _chemical_formula_sum '[Tb3 Y12 Er3 S24]' _cell_volume [1107.5437] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.3754 1 Y Y1 9 0.0005 0.5003 0.5001 1 Y Y2 3 0.0000 0.0000 0.6245 1 Er Er3 3 0.0000 0.0000 0.9999 1 S S4 9 0.0232 0.5116 0.7516 1 S S5 9 0.1780 0.3559 0.5819 1 S S6 3 0.0000 0.0000 0.2426 1 S S7 3 0.0000 0.0000 0.7571 1 ]
ALEX_PBE	agm004376993	CuRhW	data_[Cu2Rh2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7563] _cell_length_b [3.8248] _cell_length_c [8.0009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CuRhW] _chemical_formula_sum '[Cu2 Rh2 W2]' _cell_volume [84.3492] _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 [ Cu Cu0 2 0.0000 0.0000 0.0001 1 Rh Rh1 2 0.0000 0.0000 0.6655 1 W W2 2 0.0000 0.0000 0.3344 1 ]
ALEX_PBE	agm004030261	Y2ScCr	data_[Y2Sc1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5374] _cell_length_b [3.5374] _cell_length_c [8.2387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Y2ScCr] _chemical_formula_sum '[Y2 Sc1 Cr1]' _cell_volume [103.0948] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.9806 1 Y Y1 1 0.5000 0.5000 0.2991 1 Sc Sc2 1 0.5000 0.5000 0.6979 1 Cr Cr3 1 0.0000 0.0000 0.5224 1 ]
ALEX_PBE	agm005880045	Tb3Er3Tm	data_[Tb18Er18Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.1179] _cell_length_b [6.1179] _cell_length_c [42.0883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb3Er3Tm] _chemical_formula_sum '[Tb18 Er18 Tm6]' _cell_volume [1364.2615] _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 [ Tb Tb0 18 0.0002 0.3311 0.1322 1 Er Er1 18 0.0001 0.3339 0.9344 1 Tm Tm2 6 0.0000 0.0000 0.3333 1 ]
ALEX_PBE	agm004591270	TbU2Si2Pt7	data_[Tb2U4Si4Pt14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7709] _cell_length_b [5.6693] _cell_length_c [13.8076] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4684] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbU2Si2Pt7] _chemical_formula_sum '[Tb2 U4 Si4 Pt14]' _cell_volume [446.8187] _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 U U1 4 0.1194 0.0000 0.3583 1 Si Si2 4 0.0934 0.5000 0.2565 1 Pt Pt3 8 0.1903 0.2504 0.8377 1 Pt Pt4 4 0.1420 0.5000 0.4302 1 Pt Pt5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm004831194	AcTb2ThS4	data_[Ac1Tb2Th1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9505] _cell_length_b [3.9924] _cell_length_c [7.1433] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8260] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcTb2ThS4] _chemical_formula_sum '[Ac1 Tb2 Th1 S4]' _cell_volume [187.6167] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Ac Ac1 1 0.0000 0.5000 0.0000 1 Tb Tb2 1 0.5000 0.5000 0.5000 1 Th Th3 1 0.5000 0.0000 0.0000 1 S S4 2 0.2513 0.5000 0.7323 1 S S5 2 0.2646 0.0000 0.2733 1 ]
ALEX_PBE	agm001181353	Pm4NdGd	data_[Pm16Nd4Gd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Gd 1.2000 1.8000 1.0750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.4926] _cell_length_b [9.4926] _cell_length_c [9.4926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Pm4NdGd] _chemical_formula_sum '[Pm16 Nd4 Gd4]' _cell_volume [855.3624] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 16 0.1248 0.1248 0.6248 1 Nd Nd1 4 0.2500 0.2500 0.2500 1 Gd Gd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005693409	Cs2RbTe6	data_[Cs4Rb2Te12] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.3351] _cell_length_b [12.4603] _cell_length_c [4.6471] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8645] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2RbTe6] _chemical_formula_sum '[Cs4 Rb2 Te12]' _cell_volume [785.4795] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1637 0.5000 0.7106 1 Rb Rb1 2 0.0000 0.0000 0.0000 1 Te Te2 8 0.1667 0.2472 0.2069 1 Te Te3 4 0.0000 0.2411 0.5000 1 ]
OQMD	909857	HfMnB	data_[Hf4Mn4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.4390] _cell_length_b [5.4390] _cell_length_c [5.4390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfMnB] _chemical_formula_sum '[Hf4 Mn4 B4]' _cell_volume [160.8963] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002417771	BeV3Ge	data_[Be1V3Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0894] _cell_length_b [4.0894] _cell_length_c [4.0894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeV3Ge] _chemical_formula_sum '[Be1 V3 Ge1]' _cell_volume [68.3879] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 V V1 3 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm005681667	Sm2Dy6Mg	data_[Sm4Dy12Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [6.4795] _cell_length_b [15.8400] _cell_length_c [5.5421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Sm2Dy6Mg] _chemical_formula_sum '[Sm4 Dy12 Mg2]' _cell_volume [568.8153] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2298 0.1934 0.0000 1 Dy Dy1 4 0.0793 0.5945 0.5000 1 Dy Dy2 4 0.0900 0.8070 0.5000 1 Dy Dy3 4 0.2470 0.4447 0.0000 1 Mg Mg4 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm002697545	Mg2CdI	data_[Mg8Cd4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5541] _cell_length_b [7.5541] _cell_length_c [7.5541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2CdI] _chemical_formula_sum '[Mg8 Cd4 I4]' _cell_volume [431.0760] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.5000 1 ]
OQMD	323481	CuIr3	data_[Cu2Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4341] _cell_length_b [5.4341] _cell_length_c [4.3775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CuIr3] _chemical_formula_sum '[Cu2 Ir6]' _cell_volume [111.9496] _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 [ Cu Cu0 2 0.3333 0.6667 0.7500 1 Ir Ir1 6 0.1701 0.3403 0.2500 1 ]
ALEX_PBE	agm001116927	DyTi2Tc	data_[Dy1Ti2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1842] _cell_length_b [3.1842] _cell_length_c [7.6166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyTi2Tc] _chemical_formula_sum '[Dy1 Ti2 Tc1]' _cell_volume [77.2263] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.5000 1 Ti Ti1 2 0.5000 0.5000 0.1864 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005895969	LaPm3N3	data_[La1Pm3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1680] _cell_length_b [5.1680] _cell_length_c [5.1680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaPm3N3] _chemical_formula_sum '[La1 Pm3 N3]' _cell_volume [138.0297] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Pm Pm1 3 0.0000 0.0000 0.5000 1 N N2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm002719541	NaY2O	data_[Na4Y8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0810] _cell_length_b [7.0810] _cell_length_c [7.0810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaY2O] _chemical_formula_sum '[Na4 Y8 O4]' _cell_volume [355.0448] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Y Y1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003016538	Tl2SnSe2	data_[Tl4Sn2Se4] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.1489] _cell_length_b [8.1489] _cell_length_c [4.4571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tl2SnSe2] _chemical_formula_sum '[Tl4 Sn2 Se4]' _cell_volume [295.9733] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.1406 0.6406 0.5000 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.1748 0.3252 0.0000 1 ]
OQMD	1443564	CeS	data_[Ce8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.7399] _cell_length_b [5.7405] _cell_length_c [23.0370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [CeS] _chemical_formula_sum '[Ce8 S8]' _cell_volume [759.0700] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.0000 0.0860 0.6956 1 S S1 8 0.0000 0.0860 0.8226 1 ]
OQMD	312603	AgC3	data_[Ag4C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4387] _cell_length_b [5.4387] _cell_length_c [5.4387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgC3] _chemical_formula_sum '[Ag4 C12]' _cell_volume [160.8761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.0000 1 C C1 8 0.2500 0.2500 0.2500 1 C C2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005107741	NaYPb2	data_[Na3Y3Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.8976] _cell_length_b [4.8976] _cell_length_c [18.9089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaYPb2] _chemical_formula_sum '[Na3 Y3 Pb6]' _cell_volume [392.7993] _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 0.5116 1 Y Y1 3 0.0000 0.0000 0.3235 1 Pb Pb2 3 0.0000 0.0000 0.7469 1 Pb Pb3 3 0.0000 0.0000 0.9180 1 ]
OQMD	378709	CrSnAs2	data_[Cr4Sn4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7545] _cell_length_b [6.7545] _cell_length_c [6.7545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrSnAs2] _chemical_formula_sum '[Cr4 Sn4 As8]' _cell_volume [308.1583] _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 [ Cr Cr0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 As As2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm006102722	Ho5AsP4	data_[Ho10As2P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0090] _cell_length_b [5.6695] _cell_length_c [20.0495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ho5AsP4] _chemical_formula_sum '[Ho10 As2 P8]' _cell_volume [455.6994] _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 [ Ho Ho0 4 0.0000 0.5000 0.1996 1 Ho Ho1 4 0.0000 0.5000 0.3969 1 Ho Ho2 2 0.0000 0.5000 0.0000 1 As As3 2 0.0000 0.0000 0.0000 1 P P4 4 0.0000 0.0000 0.2011 1 P P5 4 0.0000 0.0000 0.3998 1 ]
ALEX_PBE	agm005035753	RbVGaTe3	data_[Rb2V2Ga2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.3728] _cell_length_b [3.9533] _cell_length_c [11.2731] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8105] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbVGaTe3] _chemical_formula_sum '[Rb2 V2 Ga2 Te6]' _cell_volume [390.4598] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.2318 0.7500 0.2754 1 V V1 2 0.3555 0.2500 0.8338 1 Ga Ga2 2 0.1114 0.7500 0.5643 1 Te Te3 2 0.1404 0.7500 0.8129 1 Te Te4 2 0.3342 0.2500 0.5865 1 Te Te5 2 0.4194 0.2500 0.0959 1 ]
ALEX_PBE	agm006053796	Ba4Na3N	data_[Ba16Na12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.2020] _cell_length_b [12.8094] _cell_length_c [11.1984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba4Na3N] _chemical_formula_sum '[Ba16 Na12 N4]' _cell_volume [1606.8753] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.1928 0.5888 0.5177 1 Ba Ba1 4 0.0152 0.7500 0.9676 1 Ba Ba2 4 0.1864 0.2500 0.7299 1 Na Na3 8 0.0237 0.5131 0.2023 1 Na Na4 4 0.1345 0.2500 0.3522 1 N N5 4 0.1954 0.2500 0.9548 1 ]
ALEX_PBE	agm004208614	In2PIr	data_[In2P1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4497] _cell_length_b [4.4497] _cell_length_c [3.7319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [In2PIr] _chemical_formula_sum '[In2 P1 Ir1]' _cell_volume [73.8914] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.5000 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm005512818	AlIr2	data_[Al4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.8653] _cell_length_b [5.8653] _cell_length_c [5.8653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [AlIr2] _chemical_formula_sum '[Al4 Ir8]' _cell_volume [201.7813] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Ir Ir1 8 0.1202 0.6202 0.8798 1 ]
ALEX_PBE	agm004603368	Dy6C3SeS2	data_[Dy12C6Se2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7871] _cell_length_b [3.7364] _cell_length_c [7.7453] _cell_angle_alpha [90.0000] _cell_angle_beta [106.2162] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy6C3SeS2] _chemical_formula_sum '[Dy12 C6 Se2 S4]' _cell_volume [466.4876] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0092 0.0000 0.7232 1 Dy Dy1 4 0.1590 0.5000 0.6042 1 Dy Dy2 4 0.1773 0.5000 0.0630 1 C C3 4 0.1674 0.0000 0.8318 1 Se Se4 2 0.0000 0.5000 0.0000 1 C C5 2 0.0000 0.5000 0.5000 1 S S6 4 0.1667 0.0000 0.3333 1 ]
ALEX_PBE	agm005680683	Sm2AlPt3	data_[Sm6Al3Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6322] _cell_length_b [5.6322] _cell_length_c [12.6746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2AlPt3] _chemical_formula_sum '[Sm6 Al3 Pt9]' _cell_volume [348.1997] _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 [ Sm Sm0 6 0.0000 0.0000 0.3754 1 Al Al1 3 0.0000 0.0000 0.0000 1 Pt Pt2 9 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm001122121	Gd2BiRu	data_[Gd2Bi1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4466] _cell_length_b [3.4466] _cell_length_c [8.4549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Gd2BiRu] _chemical_formula_sum '[Gd2 Bi1 Ru1]' _cell_volume [100.4386] _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 [ Gd Gd0 2 0.5000 0.5000 0.2001 1 Bi Bi1 1 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004551321	Ce2Pr(AgHg)2	data_[Ce6Pr3Ag6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9034] _cell_length_b [4.9034] _cell_length_c [25.0247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2Pr(AgHg)2] _chemical_formula_sum '[Ce6 Pr3 Ag6 Hg6]' _cell_volume [521.0720] _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 6 0.0000 0.0000 0.1410 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 Ag Ag2 6 0.0000 0.0000 0.4222 1 Hg Hg3 6 0.0000 0.0000 0.2690 1 ]
QE_TB	JQE-690328	SbOs	data_[Sb2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [3.9598] _cell_length_b [3.8422] _cell_length_c [5.8806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [SbOs] _chemical_formula_sum '[Sb2 Os2]' _cell_volume [89.4704] _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 [ Sb Sb0 2 0.2500 0.5000 0.8341 1 Os Os1 2 0.2500 0.0000 0.5854 1 ]
ALEX_PBE	agm005825862	ThNpF6	data_[Th3Np3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Np 1.3600 1.7500 1.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8020] _cell_length_b [4.8020] _cell_length_c [18.1056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ThNpF6] _chemical_formula_sum '[Th3 Np3 F18]' _cell_volume [361.5704] _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 [ Th Th0 3 -0.0000 -0.0000 0.5000 1 Np Np1 3 0.0000 0.0000 0.0000 1 F F2 18 0.0034 0.5017 0.4324 1 ]
ALEX_PBE	agm005212999	AcCeTePb	data_[Ac3Ce3Te3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.6993] _cell_length_b [4.6993] _cell_length_c [22.8267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AcCeTePb] _chemical_formula_sum '[Ac3 Ce3 Te3 Pb3]' _cell_volume [436.5534] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.3077 1 Ce Ce1 3 0.0000 0.0000 0.8035 1 Te Te2 3 0.0000 0.0000 0.5502 1 Pb Pb3 3 0.0000 0.0000 0.0621 1 ]
ALEX_PBE	agm004547734	Li2Sm(YTl)2	data_[Li6Sm3Y6Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8485] _cell_length_b [4.8485] _cell_length_c [27.1517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Sm(YTl)2] _chemical_formula_sum '[Li6 Sm3 Y6 Tl6]' _cell_volume [552.7675] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.4003 1 Sm Sm1 3 0.0000 0.0000 0.0000 1 Y Y2 6 0.0000 0.0000 0.1274 1 Tl Tl3 6 0.0000 0.0000 0.2607 1 ]
ALEX_PBE	agm005443251	Mg4IrBr	data_[Mg16Ir4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8979] _cell_length_b [7.8979] _cell_length_c [7.8979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg4IrBr] _chemical_formula_sum '[Mg16 Ir4 Br4]' _cell_volume [492.6482] _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 16 0.1264 0.1264 0.6264 1 Ir Ir1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm001641337	TlZnIn2Rh	data_[Tl1Zn1In2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1510] _cell_length_b [5.1510] _cell_length_c [4.9316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlZnIn2Rh] _chemical_formula_sum '[Tl1 Zn1 In2 Rh1]' _cell_volume [130.8511] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002181861	Ni2AgS2	data_[Ni4Ag2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.5745] _cell_length_b [4.8589] _cell_length_c [5.8706] _cell_angle_alpha [90.0000] _cell_angle_beta [96.1892] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [Ni2AgS2] _chemical_formula_sum '[Ni4 Ag2 S4]' _cell_volume [158.0832] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.7999 0.4017 0.2910 1 Ni Ni1 2 0.8939 0.0856 0.9227 1 Ag Ag2 2 0.3419 0.1471 0.3230 1 S S3 2 0.0269 0.2771 0.6178 1 S S4 2 0.5623 0.3163 0.9705 1 ]
ALEX_PBE	agm002827773	CdF3	data_[Cd4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.9473] _cell_length_b [3.9473] _cell_length_c [14.4432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CdF3] _chemical_formula_sum '[Cd4 F12]' _cell_volume [225.0398] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 F F1 8 0.2145 0.2500 0.1250 1 F F2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm006054191	Mg(TiS2)4	data_[Mg2Ti8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8314] _cell_length_b [6.8426] _cell_length_c [8.5484] _cell_angle_alpha [90.0000] _cell_angle_beta [133.1557] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg(TiS2)4] _chemical_formula_sum '[Mg2 Ti8 S16]' _cell_volume [504.8520] _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 0.5000 0.0000 1 Ti Ti1 4 0.0000 0.2408 0.5000 1 Ti Ti2 4 0.2405 0.0000 0.4875 1 S S3 8 0.2174 0.7481 0.2651 1 S S4 4 0.0270 0.5000 0.7242 1 S S5 4 0.0343 0.0000 0.7357 1 ]
ALEX_PBE	agm004783622	NpU2MnN4	data_[Np4U8Mn4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2930] _cell_length_b [11.3871] _cell_length_c [11.2461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NpU2MnN4] _chemical_formula_sum '[Np4 U8 Mn4 N16]' _cell_volume [421.7095] _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 [ Np Np0 4 0.0000 0.3942 0.7500 1 U U1 8 0.0000 0.1329 0.5575 1 Mn Mn2 4 0.0000 0.3429 0.2500 1 N N3 8 0.0000 0.2227 0.1243 1 N N4 4 0.0000 0.0519 0.7500 1 N N5 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm003955593	PtRh2W	data_[Pt1Rh2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7639] _cell_length_b [2.7639] _cell_length_c [7.8622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [PtRh2W] _chemical_formula_sum '[Pt1 Rh2 W1]' _cell_volume [60.0623] _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 [ Rh Rh0 1 0.0000 0.0000 0.0045 1 Rh Rh1 1 0.5000 0.5000 0.2567 1 Pt Pt2 1 0.5000 0.5000 0.7452 1 W W3 1 0.0000 0.0000 0.4936 1 ]
ALEX_PBE	agm003873695	KZrPt2	data_[K1Zr1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5623] _cell_length_b [3.5623] _cell_length_c [8.2449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KZrPt2] _chemical_formula_sum '[K1 Zr1 Pt2]' _cell_volume [104.6295] _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 0.8032 1 Zr Zr1 1 0.5000 0.5000 0.3771 1 Pt Pt2 1 0.0000 0.0000 0.2509 1 Pt Pt3 1 0.5000 0.5000 0.0688 1 ]
ALEX_PBE	agm001225353	AcSmTh2	data_[Ac1Sm1Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1561] _cell_length_b [5.1561] _cell_length_c [5.2740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcSmTh2] _chemical_formula_sum '[Ac1 Sm1 Th2]' _cell_volume [140.2103] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5000 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Th Th2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm001668704	Be2CuNiH	data_[Be2Cu1Ni1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6193] _cell_length_b [3.6193] _cell_length_c [3.1341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2CuNiH] _chemical_formula_sum '[Be2 Cu1 Ni1 H1]' _cell_volume [41.0537] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005839914	La5ZnCd2	data_[La10Zn2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.9756] _cell_length_b [7.9756] _cell_length_c [7.7031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La5ZnCd2] _chemical_formula_sum '[La10 Zn2 Cd4]' _cell_volume [489.9985] _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 8 0.2500 0.2500 0.2500 1 La La1 2 0.0000 0.0000 0.5000 1 Zn Zn2 2 0.0000 0.0000 0.0000 1 Cd Cd3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005621704	La(NdMg3)2	data_[La1Nd2Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [9.2106] _cell_length_b [9.2106] _cell_length_c [3.4044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [La(NdMg3)2] _chemical_formula_sum '[La1 Nd2 Mg6]' _cell_volume [250.1185] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Nd Nd1 2 0.3333 0.6667 0.0000 1 Mg Mg2 6 0.0000 0.3350 0.5000 1 ]
ALEX_PBE	agm004616765	SmEr3(TmTe3)2	data_[Sm2Er6Tm4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.9130] _cell_length_b [4.3069] _cell_length_c [8.7194] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2854] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmEr3(TmTe3)2] _chemical_formula_sum '[Sm2 Er6 Tm4 Te12]' _cell_volume [691.2391] _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 0.5000 0.0000 1 Er Er1 4 0.1608 0.0000 0.8324 1 Er Er2 2 0.0000 0.5000 0.5000 1 Tm Tm3 4 0.1633 0.0000 0.3279 1 Te Te4 4 0.0017 0.0000 0.2584 1 Te Te5 4 0.1688 0.5000 0.5823 1 Te Te6 4 0.1720 0.5000 0.0864 1 ]
ALEX_PBE	agm004503482	Cs2PuMg3Cl12	data_[Cs6Pu3Mg9Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.1661] _cell_length_b [9.1661] _cell_length_c [24.3989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2PuMg3Cl12] _chemical_formula_sum '[Cs6 Pu3 Mg9 Cl36]' _cell_volume [1775.2849] _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 [ Cs Cs0 6 0.0000 0.0000 0.4076 1 Pu Pu1 3 0.0000 0.0000 0.0000 1 Mg Mg2 9 0.0000 0.5000 0.5000 1 Cl Cl3 18 0.0587 0.5294 0.6082 1 Cl Cl4 18 0.0686 0.5343 0.8525 1 ]
ALEX_SCAN	agm002731132	RbOs2S	data_[Rb4Os8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3669] _cell_length_b [6.3669] _cell_length_c [6.3669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbOs2S] _chemical_formula_sum '[Rb4 Os8 S4]' _cell_volume [258.0959] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Os Os1 8 0.2500 0.2500 0.2500 1 S S2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003357299	Pm2Pr3Ho8	data_[Pm4Pr6Ho16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.7139] _cell_length_b [20.4336] _cell_length_c [5.6422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm2Pr3Ho8] _chemical_formula_sum '[Pm4 Pr6 Ho16]' _cell_volume [889.3351] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.2415 0.0000 1 Pr Pr1 4 0.2067 0.5000 0.5000 1 Pr Pr2 2 0.0000 0.0000 0.0000 1 Ho Ho3 8 0.2097 0.3913 0.0000 1 Ho Ho4 4 0.0000 0.1336 0.5000 1 Ho Ho5 4 0.0000 0.3324 0.5000 1 ]
ALEX_PBE	agm004463406	SrMn	data_[Sr6Mn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.6659] _cell_length_b [20.1387] _cell_length_c [4.3366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrMn] _chemical_formula_sum '[Sr6 Mn6]' _cell_volume [407.4888] _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 [ Sr Sr0 4 0.0000 0.1586 0.0000 1 Sr Sr1 2 0.0000 0.5000 0.5000 1 Mn Mn2 4 0.0000 0.2840 0.5000 1 Mn Mn3 2 0.0000 0.0000 0.0000 1 ]
OQMD	506213	NbAg2Mo	data_[Nb4Ag8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4640] _cell_length_b [6.4640] _cell_length_c [6.4640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbAg2Mo] _chemical_formula_sum '[Nb4 Ag8 Mo4]' _cell_volume [270.0865] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.0000 1 Ag Ag1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003025644	Y2V2Ge	data_[Y4V4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7819] _cell_length_b [6.7819] _cell_length_c [4.5359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2V2Ge] _chemical_formula_sum '[Y4 V4 Ge2]' _cell_volume [208.6254] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1723 0.6723 0.5000 1 V V1 4 0.1244 0.3756 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm002783893	HfTlSe2	data_[Hf3Tl3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6279] _cell_length_b [3.6279] _cell_length_c [28.4847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfTlSe2] _chemical_formula_sum '[Hf3 Tl3 Se6]' _cell_volume [324.6855] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 -0.0000 -0.0000 0.5000 1 Tl Tl1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.1100 1 ]

ALEX_PBE

agm003823488

KCoTc2

data_[K2Co2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3037] _cell_length_b [10.0941] _cell_length_c [2.5074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [KCoTc2] _chemical_formula_sum '[K2 Co2 Tc4]' _cell_volume [134.2361] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Co Co1 2 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.2500 0.2500 0.5000 1 ]

ALEX_SCAN

agm002219216

RbLiCoS2

data_[Rb2Li2Co2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8732] _cell_length_b [3.8732] _cell_length_c [13.0846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [RbLiCoS2] _chemical_formula_sum '[Rb2 Li2 Co2 S4]' _cell_volume [196.2907] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.7500 1 Li Li1 2 0.0000 0.0000 0.5000 1 Co Co2 2 0.0000 0.0000 0.0000 1 S S3 4 0.0000 0.5000 0.0936 1 ]

ALEX_SCAN

agm002688139

KCa2Pd

data_[K4Ca8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6501] _cell_length_b [7.6501] _cell_length_c [7.6501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KCa2Pd] _chemical_formula_sum '[K4 Ca8 Pd4]' _cell_volume [447.7127] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Ca Ca1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004663316

Ca3Sn(GeAu3)2

data_[Ca3Sn1Ge2Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8902] _cell_length_b [5.8902] _cell_length_c [9.7479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca3Sn(GeAu3)2] _chemical_formula_sum '[Ca3 Sn1 Ge2 Au6]' _cell_volume [292.8870] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.3333 0.6667 0.6043 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 Ge Ge3 2 0.3333 0.6667 0.0688 1 Au Au4 6 0.1679 0.3358 0.2712 1 ]

ALEX_PBE

agm002652766

NaC2O

data_[Na4C8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5309] _cell_length_b [5.5309] _cell_length_c [5.5309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaC2O] _chemical_formula_sum '[Na4 C8 O4]' _cell_volume [169.1911] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 C C1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005602247

NaLiHg

data_[Na2Li2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3231] _cell_length_b [4.3231] _cell_length_c [7.8534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NaLiHg] _chemical_formula_sum '[Na2 Li2 Hg2]' _cell_volume [146.7756] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.8588 1 Li Li1 2 0.0000 0.0000 0.5000 1 Hg Hg2 2 0.0000 0.5000 0.2710 1 ]

ALEX_PBE

agm004947734

LiTi(InI3)2

data_[Li3Ti3In6I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.0970] _cell_length_b [8.0970] _cell_length_c [19.9223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [LiTi(InI3)2] _chemical_formula_sum '[Li3 Ti3 In6 I18]' _cell_volume [1131.1408] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.1882 1 Ti Ti1 3 0.0000 0.0000 0.6752 1 In In2 3 0.0000 0.0000 0.4603 1 In In3 3 0.0000 0.0000 0.9703 1 I I4 9 0.0117 0.4280 0.4200 1 I I5 9 0.0924 0.7363 0.2562 1 ]

ALEX_PBE

agm002971126

Zr2Nb2Co

data_[Zr4Nb4Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5146] _cell_length_b [6.5146] _cell_length_c [4.5780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zr2Nb2Co] _chemical_formula_sum '[Zr4 Nb4 Co2]' _cell_volume [194.2886] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1669 0.6669 0.5000 1 Nb Nb1 4 0.1506 0.3494 0.0000 1 Co Co2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004915301

K2TlOsCl8

data_[K2Tl1Os1Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.5178] _cell_length_b [9.0690] _cell_length_c [6.8143] _cell_angle_alpha [90.0000] _cell_angle_beta [92.2483] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2TlOsCl8] _chemical_formula_sum '[K2 Tl1 Os1 Cl8]' _cell_volume [402.4819] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.5000 0.2385 0.5000 1 Tl Tl1 1 0.0000 0.5000 0.0000 1 Os Os2 1 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.2141 0.1854 0.8845 1 Cl Cl4 2 0.1847 0.0000 0.3002 1 Cl Cl5 2 0.2863 0.5000 0.3174 1 ]

MP

mp-1202357

CsRe3(Se2Br)2

data_[Cs4Re12Se16Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6826] _cell_length_b [19.3472] _cell_length_c [10.3349] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0058] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsRe3(Se2Br)2] _chemical_formula_sum '[Cs4 Re12 Se16 Br8]' _cell_volume [1210.9466] _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 0.0425 0.6901 0.0477 1 Re Re1 4 0.1409 0.0785 0.1083 1 Re Re2 4 0.1714 0.5591 0.6517 1 Re Re3 4 0.2141 0.5047 0.4296 1 Se Se4 4 0.0953 0.0227 0.3190 1 Se Se5 4 0.1787 0.1250 0.8887 1 Se Se6 4 0.2369 0.6344 0.4708 1 Se Se7 4 0.4891 0.5149 0.3031 1 Br Br8 4 0.3213 0.1909 0.2497 1 Br Br9 4 0.3986 0.6423 0.8587 1 ]

ALEX_PBE

agm002060782

LaZrCu

data_[La4Zr4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.3821] _cell_length_b [5.2068] _cell_length_c [15.9867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LaZrCu] _chemical_formula_sum '[La4 Zr4 Cu4]' _cell_volume [281.5279] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.5000 0.0000 0.6488 1 La La1 2 0.5000 0.0000 0.9779 1 Zr Zr2 2 0.0000 0.0000 0.4482 1 Zr Zr3 2 0.5000 0.0000 0.2946 1 Cu Cu4 2 0.0000 0.0000 0.1526 1 Cu Cu5 2 0.0000 0.0000 0.8165 1 ]

ALEX_PBE

agm003494772

Pr6Sm2Ga

data_[Pr12Sm4Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [10.2418] _cell_length_b [10.5919] _cell_length_c [5.5932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Pr6Sm2Ga] _chemical_formula_sum '[Pr12 Sm4 Ga2]' _cell_volume [606.7463] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0234 0.1947 0.5000 1 Pr Pr1 4 0.1312 0.6067 0.0000 1 Pr Pr2 4 0.1916 0.9353 0.0000 1 Sm Sm3 4 0.1994 0.2593 0.0000 1 Ga Ga4 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm001987424

Nd2ScC

data_[Nd6Sc3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5838] _cell_length_b [3.5838] _cell_length_c [28.9743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2ScC] _chemical_formula_sum '[Nd6 Sc3 C3]' _cell_volume [322.2799] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.1171 1 Sc Sc1 3 0.0000 0.0000 0.0000 1 C C2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm001261316

TmSiIr

data_[Tm1Si1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.1702] _cell_length_b [4.1702] _cell_length_c [3.7435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TmSiIr] _chemical_formula_sum '[Tm1 Si1 Ir1]' _cell_volume [56.3783] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.0000 1 Si Si1 1 0.3333 0.6667 0.5000 1 Ir Ir2 1 0.6667 0.3333 0.5000 1 ]

ALEX_PBE

agm001126268

CaCeCd2

data_[Ca1Ce1Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6718] _cell_length_b [3.6718] _cell_length_c [8.2838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaCeCd2] _chemical_formula_sum '[Ca1 Ce1 Cd2]' _cell_volume [111.6851] _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 Ce Ce1 1 0.5000 0.5000 0.0000 1 Cd Cd2 2 0.0000 0.0000 0.2546 1 ]

ALEX_SCAN

agm002266691

Gd2TlCu2

data_[Gd4Tl2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.2337] _cell_length_b [13.9298] _cell_length_c [3.5934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Gd2TlCu2] _chemical_formula_sum '[Gd4 Tl2 Cu4]' _cell_volume [211.9236] _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 [ Gd Gd0 4 0.0000 0.3666 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.2029 0.0000 1 ]

ALEX_PBE

agm002698966

MgPPb2

data_[Mg4P4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3912] _cell_length_b [7.3912] _cell_length_c [7.3912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgPPb2] _chemical_formula_sum '[Mg4 P4 Pb8]' _cell_volume [403.7853] _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 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004373701

LiTl2Tc

data_[Li1Tl2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7145] _cell_length_b [3.7145] _cell_length_c [5.8330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiTl2Tc] _chemical_formula_sum '[Li1 Tl2 Tc1]' _cell_volume [80.4815] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5030 1 Tl Tl1 1 0.0000 0.0000 0.9423 1 Tl Tl2 1 0.5000 0.5000 0.2873 1 Tc Tc3 1 0.5000 0.5000 0.7673 1 ]

ALEX_PBE

agm004210850

KLa2Tl

data_[K4La8Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2719] _cell_length_b [8.2719] _cell_length_c [8.2719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KLa2Tl] _chemical_formula_sum '[K4 La8 Tl4]' _cell_volume [566.0063] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.2500 1 La La1 4 0.0000 0.0000 0.0000 1 La La2 4 0.2500 0.2500 0.7500 1 Tl Tl3 4 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm002147615

GaF3

data_[Ga1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7759] _cell_length_b [3.7759] _cell_length_c [3.7759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GaF3] _chemical_formula_sum '[Ga1 F3]' _cell_volume [53.8328] _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 [ Ga Ga0 1 0.0000 0.0000 0.0000 1 F F1 3 0.0000 0.0000 0.5000 1 ]

OQMD

747011

SbIr2Ru

data_[Sb4Ir8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3597] _cell_length_b [6.3597] _cell_length_c [6.3597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SbIr2Ru] _chemical_formula_sum '[Sb4 Ir8 Ru4]' _cell_volume [257.2226] _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 [ Sb Sb0 4 0.2500 0.2500 0.7500 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm002704992

BiSN2

data_[Bi4S4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9914] _cell_length_b [5.9914] _cell_length_c [5.9914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BiSN2] _chemical_formula_sum '[Bi4 S4 N8]' _cell_volume [215.0772] _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 [ Bi Bi0 4 0.0000 0.0000 0.5000 1 S S1 4 0.0000 0.0000 0.0000 1 N N2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004110835

TePSe

data_[Te4P4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.2635] _cell_length_b [6.0881] _cell_length_c [15.3170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [TePSe] _chemical_formula_sum '[Te4 P4 Se4]' _cell_volume [304.3286] _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 [ Te Te0 4 0.0000 0.0000 0.3523 1 P P1 4 0.0000 0.0000 0.0203 1 Se Se2 4 0.0000 0.0000 0.6275 1 ]

ALEX_PBE

agm003982941

YInCl

data_[Y2In2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4090] _cell_length_b [3.4090] _cell_length_c [15.6375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [YInCl] _chemical_formula_sum '[Y2 In2 Cl2]' _cell_volume [181.7291] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.6530 1 In In1 2 0.0000 0.0000 0.2950 1 Cl Cl2 2 0.0000 0.0000 0.0520 1 ]

ALEX_PBE

agm004972878

BaSi6GePt2

data_[Ba3Si18Ge3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8593] _cell_length_b [4.8593] _cell_length_c [33.1601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaSi6GePt2] _chemical_formula_sum '[Ba3 Si18 Ge3 Pt6]' _cell_volume [678.1079] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Si Si1 18 0.0024 0.5012 0.7660 1 Ge Ge2 3 -0.0000 -0.0000 0.5000 1 Pt Pt3 6 0.0000 0.0000 0.2610 1 ]

ALEX_PBE

agm003462942

Sm4Sb2Pt

data_[Sm8Sb4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.8674] _cell_length_b [4.3428] _cell_length_c [7.4435] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5501] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm4Sb2Pt] _chemical_formula_sum '[Sm8 Sb4 Pt2]' _cell_volume [458.8312] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1162 0.0000 0.4324 1 Sm Sm1 4 0.1182 0.5000 0.9803 1 Sb Sb2 4 0.2340 0.5000 0.7331 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]

MP

mp-675022

CsPbCl3

data_[Cs3Pb3Cl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [8.0656] _cell_length_b [8.0656] _cell_length_c [10.0288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [CsPbCl3] _chemical_formula_sum '[Cs3 Pb3 Cl9]' _cell_volume [565.0051] _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 [ Cs Cs0 3 0.0000 0.0000 0.5000 1 Pb Pb1 3 0.0000 0.0000 0.0000 1 Cl Cl2 9 0.0000 0.5331 0.5000 1 ]

ALEX_PBE

agm001469143

LiZnGaI2

data_[Li1Zn1Ga1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8768] _cell_length_b [5.8768] _cell_length_c [5.5120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZnGaI2] _chemical_formula_sum '[Li1 Zn1 Ga1 I2]' _cell_volume [190.3677] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 I I3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm001640231

NbSnHPd2

data_[Nb1Sn1H1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0310] _cell_length_b [4.0310] _cell_length_c [4.4372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbSnHPd2] _chemical_formula_sum '[Nb1 Sn1 H1 Pd2]' _cell_volume [72.0986] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.5000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003049388

SrRhBr

data_[Sr4Rh4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.2110] _cell_length_b [5.9975] _cell_length_c [8.0014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrRhBr] _chemical_formula_sum '[Sr4 Rh4 Br4]' _cell_volume [298.0581] _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 0.2101 0.7500 0.5830 1 Rh Rh1 4 0.0376 0.2500 0.7439 1 Br Br2 4 0.2053 0.7500 0.0071 1 ]

ALEX_PBE

agm004689031

Li3Ca3TaSe8

data_[Li9Ca9Ta3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2019] _cell_length_b [8.2019] _cell_length_c [18.8499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3Ca3TaSe8] _chemical_formula_sum '[Li9 Ca9 Ta3 Se24]' _cell_volume [1098.1797] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 9 0.0000 0.5000 0.0000 1 Ca Ca1 9 0.0000 0.5000 0.5000 1 Ta Ta2 3 -0.0000 -0.0000 0.5000 1 Se Se3 18 0.0365 0.5183 0.2479 1 Se Se4 6 0.0000 0.0000 0.2562 1 ]

JARVIS-DFT

JVASP-116497

Tl3SiF7

data_[Tl6Si2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [7.8362] _cell_length_b [7.8362] _cell_length_c [6.9057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Tl3SiF7] _chemical_formula_sum '[Tl6 Si2 F14]' _cell_volume [367.2383] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 6 0.1638 0.8362 0.7702 1 Si Si1 2 0.3333 0.6667 0.2358 1 F F2 6 0.1258 0.5629 0.0920 1 F F3 6 0.2294 0.4589 0.3779 1 F F4 2 0.0000 0.0000 0.0301 1 ]

ALEX_SCAN

agm002775759

ScTeO2

data_[Sc3Te3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2855] _cell_length_b [3.2855] _cell_length_c [19.5270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScTeO2] _chemical_formula_sum '[Sc3 Te3 O6]' _cell_volume [182.5396] _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 [ Sc Sc0 3 -0.0000 -0.0000 0.5000 1 Te Te1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1157 1 ]

ALEX_PBE

agm004957904

DyY(TmS3)2

data_[Dy3Y3Tm6S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.8611] _cell_length_b [6.8611] _cell_length_c [18.4100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [DyY(TmS3)2] _chemical_formula_sum '[Dy3 Y3 Tm6 S18]' _cell_volume [750.5367] _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 [ Y Y0 3 0.0000 0.0000 0.1851 1 Dy Dy1 3 0.0000 0.0000 0.6851 1 Tm Tm2 3 0.0000 0.0000 0.4849 1 Tm Tm3 3 0.0000 0.0000 0.9849 1 S S4 9 0.0078 0.3055 0.0831 1 S S5 9 0.0082 0.7031 0.5832 1 ]

ALEX_PBE

agm005400066

Pm(TlPd)3

data_[Pm2Tl6Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.4149] _cell_length_b [7.4149] _cell_length_c [7.4149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Pm(TlPd)3] _chemical_formula_sum '[Pm2 Tl6 Pd6]' _cell_volume [407.6726] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Tl Tl1 6 0.0000 0.2500 0.5000 1 Pd Pd2 6 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm004889449

SmAl2SbO8

data_[Sm2Al4Sb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.7474] _cell_length_b [6.7474] _cell_length_c [6.5730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SmAl2SbO8] _chemical_formula_sum '[Sm2 Al4 Sb2 O16]' _cell_volume [299.2541] _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 0.5000 0.2500 1 Al Al1 2 0.0000 0.0000 0.0000 1 Al Al2 2 0.0000 0.5000 0.7500 1 Sb Sb3 2 0.0000 0.0000 0.5000 1 O O4 8 0.0000 0.1678 0.2021 1 O O5 8 0.0000 0.3012 0.5672 1 ]

ALEX_PBE

agm001835701

PmLuAg

data_[Pm2Lu2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Lu 1.2700 1.7500 1.0010 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5812] _cell_length_b [3.5812] _cell_length_c [12.6650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PmLuAg] _chemical_formula_sum '[Pm2 Lu2 Ag2]' _cell_volume [162.4316] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0117 1 Lu Lu1 2 0.0000 0.0000 0.3102 1 Ag Ag2 2 0.0000 0.0000 0.6782 1 ]

ALEX_PBE

agm005994812

KBa3Na4

data_[K1Ba3Na4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6506] _cell_length_b [4.6506] _cell_length_c [19.3488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KBa3Na4] _chemical_formula_sum '[K1 Ba3 Na4]' _cell_volume [418.4822] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Ba Ba1 2 0.0000 0.0000 0.2565 1 Ba Ba2 1 0.0000 0.0000 0.5000 1 Na Na3 2 0.5000 0.5000 0.1299 1 Na Na4 2 0.5000 0.5000 0.3777 1 ]

ALEX_PBE

agm002447341

Ca3HfCl

data_[Ca3Hf1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4093] _cell_length_b [5.4093] _cell_length_c [5.4093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3HfCl] _chemical_formula_sum '[Ca3 Hf1 Cl1]' _cell_volume [158.2774] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.5000 0.5000 1 Hf Hf1 1 0.0000 0.0000 0.0000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004695516

Nd3Dy3ScS8

data_[Nd9Dy9Sc3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8738] _cell_length_b [7.8738] _cell_length_c [19.6224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd3Dy3ScS8] _chemical_formula_sum '[Nd9 Dy9 Sc3 S24]' _cell_volume [1053.5524] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 9 0.0000 0.5000 0.5000 1 Dy Dy1 9 0.0000 0.5000 0.0000 1 Sc Sc2 3 -0.0000 -0.0000 0.0000 1 S S3 18 0.0085 0.5042 0.7432 1 S S4 6 0.0000 0.0000 0.2549 1 ]

ALEX_PBE

agm005744160

Nd3AlSn2

data_[Nd12Al4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.6520] _cell_length_b [4.5209] _cell_length_c [12.3012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Nd3AlSn2] _chemical_formula_sum '[Nd12 Al4 Sn8]' _cell_volume [703.6069] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0529 0.2500 0.8802 1 Nd Nd1 4 0.1239 0.7500 0.4395 1 Nd Nd2 4 0.2132 0.2500 0.2054 1 Al Al3 4 0.1315 0.2500 0.6316 1 Sn Sn4 4 0.0162 0.7500 0.6884 1 Sn Sn5 4 0.1899 0.7500 0.0001 1 ]

QE_TB

JQE-318409

CaNb3

data_[Ca1Nb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.7877] _cell_length_b [4.3644] _cell_length_c [5.3767] _cell_angle_alpha [106.1221] _cell_angle_beta [104.3433] _cell_angle_gamma [89.9930] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CaNb3] _chemical_formula_sum '[Ca1 Nb3]' _cell_volume [82.4989] _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 0.9701 0.0244 0.9664 1 Nb Nb1 1 0.0929 0.6168 0.4466 1 Nb Nb2 1 0.5293 0.5455 0.0463 1 Nb Nb3 1 0.6106 0.1406 0.4375 1 ]

ALEX_PBE

agm001632090

La2AlCrC

data_[La2Al1Cr1C1] 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 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3752] _cell_length_b [5.3752] _cell_length_c [3.9129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2AlCrC] _chemical_formula_sum '[La2 Al1 Cr1 C1]' _cell_volume [113.0539] _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 Al Al1 1 0.5000 0.5000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm001534095

ZrCdIn2Co

data_[Zr1Cd1In2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0240] _cell_length_b [5.0240] _cell_length_c [5.3302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrCdIn2Co] _chemical_formula_sum '[Zr1 Cd1 In2 Co1]' _cell_volume [134.5367] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 In In2 2 0.0000 0.5000 0.0000 1 Co Co3 1 0.5000 0.5000 0.5000 1 ]

OQMD

1208970

AgPdSO

data_[Ag4Pd4S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5132] _cell_length_b [12.4675] _cell_length_c [5.3393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AgPdSO] _chemical_formula_sum '[Ag4 Pd4 S4 O4]' _cell_volume [233.8639] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.4277 0.2500 1 Pd Pd1 4 0.0000 0.1443 0.2500 1 S S2 4 0.0000 0.2226 0.7500 1 O O3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005786441

Pm4AlZn

data_[Pm8Al2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9006] _cell_length_b [3.7013] _cell_length_c [7.4547] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7788] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm4AlZn] _chemical_formula_sum '[Pm8 Al2 Zn2]' _cell_volume [340.7968] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1434 0.5000 0.3249 1 Pm Pm1 4 0.1474 0.5000 0.8202 1 Al Al2 2 0.0000 0.0000 0.0000 1 Zn Zn3 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004918366

TbY4ErS8

data_[Tb3Y12Er3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.0581] _cell_length_b [8.0581] _cell_length_c [19.6955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbY4ErS8] _chemical_formula_sum '[Tb3 Y12 Er3 S24]' _cell_volume [1107.5437] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.3754 1 Y Y1 9 0.0005 0.5003 0.5001 1 Y Y2 3 0.0000 0.0000 0.6245 1 Er Er3 3 0.0000 0.0000 0.9999 1 S S4 9 0.0232 0.5116 0.7516 1 S S5 9 0.1780 0.3559 0.5819 1 S S6 3 0.0000 0.0000 0.2426 1 S S7 3 0.0000 0.0000 0.7571 1 ]

ALEX_PBE

agm004376993

CuRhW

data_[Cu2Rh2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7563] _cell_length_b [3.8248] _cell_length_c [8.0009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CuRhW] _chemical_formula_sum '[Cu2 Rh2 W2]' _cell_volume [84.3492] _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 [ Cu Cu0 2 0.0000 0.0000 0.0001 1 Rh Rh1 2 0.0000 0.0000 0.6655 1 W W2 2 0.0000 0.0000 0.3344 1 ]

ALEX_PBE

agm004030261

Y2ScCr

data_[Y2Sc1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5374] _cell_length_b [3.5374] _cell_length_c [8.2387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Y2ScCr] _chemical_formula_sum '[Y2 Sc1 Cr1]' _cell_volume [103.0948] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.9806 1 Y Y1 1 0.5000 0.5000 0.2991 1 Sc Sc2 1 0.5000 0.5000 0.6979 1 Cr Cr3 1 0.0000 0.0000 0.5224 1 ]

ALEX_PBE

agm005880045

Tb3Er3Tm

data_[Tb18Er18Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.1179] _cell_length_b [6.1179] _cell_length_c [42.0883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb3Er3Tm] _chemical_formula_sum '[Tb18 Er18 Tm6]' _cell_volume [1364.2615] _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 [ Tb Tb0 18 0.0002 0.3311 0.1322 1 Er Er1 18 0.0001 0.3339 0.9344 1 Tm Tm2 6 0.0000 0.0000 0.3333 1 ]

ALEX_PBE

agm004591270

TbU2Si2Pt7

data_[Tb2U4Si4Pt14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7709] _cell_length_b [5.6693] _cell_length_c [13.8076] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4684] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbU2Si2Pt7] _chemical_formula_sum '[Tb2 U4 Si4 Pt14]' _cell_volume [446.8187] _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 U U1 4 0.1194 0.0000 0.3583 1 Si Si2 4 0.0934 0.5000 0.2565 1 Pt Pt3 8 0.1903 0.2504 0.8377 1 Pt Pt4 4 0.1420 0.5000 0.4302 1 Pt Pt5 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm004831194

AcTb2ThS4

data_[Ac1Tb2Th1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9505] _cell_length_b [3.9924] _cell_length_c [7.1433] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8260] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcTb2ThS4] _chemical_formula_sum '[Ac1 Tb2 Th1 S4]' _cell_volume [187.6167] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Ac Ac1 1 0.0000 0.5000 0.0000 1 Tb Tb2 1 0.5000 0.5000 0.5000 1 Th Th3 1 0.5000 0.0000 0.0000 1 S S4 2 0.2513 0.5000 0.7323 1 S S5 2 0.2646 0.0000 0.2733 1 ]

ALEX_PBE

agm001181353

Pm4NdGd

data_[Pm16Nd4Gd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Gd 1.2000 1.8000 1.0750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.4926] _cell_length_b [9.4926] _cell_length_c [9.4926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Pm4NdGd] _chemical_formula_sum '[Pm16 Nd4 Gd4]' _cell_volume [855.3624] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 16 0.1248 0.1248 0.6248 1 Nd Nd1 4 0.2500 0.2500 0.2500 1 Gd Gd2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005693409

Cs2RbTe6

data_[Cs4Rb2Te12] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.3351] _cell_length_b [12.4603] _cell_length_c [4.6471] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8645] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2RbTe6] _chemical_formula_sum '[Cs4 Rb2 Te12]' _cell_volume [785.4795] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1637 0.5000 0.7106 1 Rb Rb1 2 0.0000 0.0000 0.0000 1 Te Te2 8 0.1667 0.2472 0.2069 1 Te Te3 4 0.0000 0.2411 0.5000 1 ]

OQMD

909857

HfMnB

data_[Hf4Mn4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.4390] _cell_length_b [5.4390] _cell_length_c [5.4390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfMnB] _chemical_formula_sum '[Hf4 Mn4 B4]' _cell_volume [160.8963] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002417771

BeV3Ge

data_[Be1V3Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0894] _cell_length_b [4.0894] _cell_length_c [4.0894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeV3Ge] _chemical_formula_sum '[Be1 V3 Ge1]' _cell_volume [68.3879] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 V V1 3 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm005681667

Sm2Dy6Mg

data_[Sm4Dy12Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [6.4795] _cell_length_b [15.8400] _cell_length_c [5.5421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Sm2Dy6Mg] _chemical_formula_sum '[Sm4 Dy12 Mg2]' _cell_volume [568.8153] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2298 0.1934 0.0000 1 Dy Dy1 4 0.0793 0.5945 0.5000 1 Dy Dy2 4 0.0900 0.8070 0.5000 1 Dy Dy3 4 0.2470 0.4447 0.0000 1 Mg Mg4 2 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm002697545

Mg2CdI

data_[Mg8Cd4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5541] _cell_length_b [7.5541] _cell_length_c [7.5541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2CdI] _chemical_formula_sum '[Mg8 Cd4 I4]' _cell_volume [431.0760] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.5000 1 ]

OQMD

323481

CuIr3

data_[Cu2Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4341] _cell_length_b [5.4341] _cell_length_c [4.3775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CuIr3] _chemical_formula_sum '[Cu2 Ir6]' _cell_volume [111.9496] _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 [ Cu Cu0 2 0.3333 0.6667 0.7500 1 Ir Ir1 6 0.1701 0.3403 0.2500 1 ]

ALEX_PBE

agm001116927

DyTi2Tc

data_[Dy1Ti2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1842] _cell_length_b [3.1842] _cell_length_c [7.6166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyTi2Tc] _chemical_formula_sum '[Dy1 Ti2 Tc1]' _cell_volume [77.2263] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.5000 1 Ti Ti1 2 0.5000 0.5000 0.1864 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005895969

LaPm3N3

data_[La1Pm3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1680] _cell_length_b [5.1680] _cell_length_c [5.1680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaPm3N3] _chemical_formula_sum '[La1 Pm3 N3]' _cell_volume [138.0297] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Pm Pm1 3 0.0000 0.0000 0.5000 1 N N2 3 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm002719541

NaY2O

data_[Na4Y8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0810] _cell_length_b [7.0810] _cell_length_c [7.0810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaY2O] _chemical_formula_sum '[Na4 Y8 O4]' _cell_volume [355.0448] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Y Y1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003016538

Tl2SnSe2

data_[Tl4Sn2Se4] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.1489] _cell_length_b [8.1489] _cell_length_c [4.4571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tl2SnSe2] _chemical_formula_sum '[Tl4 Sn2 Se4]' _cell_volume [295.9733] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.1406 0.6406 0.5000 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.1748 0.3252 0.0000 1 ]

OQMD

1443564

CeS

data_[Ce8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.7399] _cell_length_b [5.7405] _cell_length_c [23.0370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [CeS] _chemical_formula_sum '[Ce8 S8]' _cell_volume [759.0700] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.0000 0.0860 0.6956 1 S S1 8 0.0000 0.0860 0.8226 1 ]

OQMD

312603

AgC3

data_[Ag4C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4387] _cell_length_b [5.4387] _cell_length_c [5.4387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgC3] _chemical_formula_sum '[Ag4 C12]' _cell_volume [160.8761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.0000 1 C C1 8 0.2500 0.2500 0.2500 1 C C2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005107741

NaYPb2

data_[Na3Y3Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.8976] _cell_length_b [4.8976] _cell_length_c [18.9089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaYPb2] _chemical_formula_sum '[Na3 Y3 Pb6]' _cell_volume [392.7993] _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 0.5116 1 Y Y1 3 0.0000 0.0000 0.3235 1 Pb Pb2 3 0.0000 0.0000 0.7469 1 Pb Pb3 3 0.0000 0.0000 0.9180 1 ]

OQMD

378709

CrSnAs2

data_[Cr4Sn4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7545] _cell_length_b [6.7545] _cell_length_c [6.7545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrSnAs2] _chemical_formula_sum '[Cr4 Sn4 As8]' _cell_volume [308.1583] _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 [ Cr Cr0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 As As2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm006102722

Ho5AsP4

data_[Ho10As2P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0090] _cell_length_b [5.6695] _cell_length_c [20.0495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ho5AsP4] _chemical_formula_sum '[Ho10 As2 P8]' _cell_volume [455.6994] _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 [ Ho Ho0 4 0.0000 0.5000 0.1996 1 Ho Ho1 4 0.0000 0.5000 0.3969 1 Ho Ho2 2 0.0000 0.5000 0.0000 1 As As3 2 0.0000 0.0000 0.0000 1 P P4 4 0.0000 0.0000 0.2011 1 P P5 4 0.0000 0.0000 0.3998 1 ]

ALEX_PBE

agm005035753

RbVGaTe3

data_[Rb2V2Ga2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.3728] _cell_length_b [3.9533] _cell_length_c [11.2731] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8105] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbVGaTe3] _chemical_formula_sum '[Rb2 V2 Ga2 Te6]' _cell_volume [390.4598] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.2318 0.7500 0.2754 1 V V1 2 0.3555 0.2500 0.8338 1 Ga Ga2 2 0.1114 0.7500 0.5643 1 Te Te3 2 0.1404 0.7500 0.8129 1 Te Te4 2 0.3342 0.2500 0.5865 1 Te Te5 2 0.4194 0.2500 0.0959 1 ]

ALEX_PBE

agm006053796

Ba4Na3N

data_[Ba16Na12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.2020] _cell_length_b [12.8094] _cell_length_c [11.1984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba4Na3N] _chemical_formula_sum '[Ba16 Na12 N4]' _cell_volume [1606.8753] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.1928 0.5888 0.5177 1 Ba Ba1 4 0.0152 0.7500 0.9676 1 Ba Ba2 4 0.1864 0.2500 0.7299 1 Na Na3 8 0.0237 0.5131 0.2023 1 Na Na4 4 0.1345 0.2500 0.3522 1 N N5 4 0.1954 0.2500 0.9548 1 ]

ALEX_PBE

agm004208614

In2PIr

data_[In2P1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4497] _cell_length_b [4.4497] _cell_length_c [3.7319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [In2PIr] _chemical_formula_sum '[In2 P1 Ir1]' _cell_volume [73.8914] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.5000 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm005512818

AlIr2

data_[Al4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.8653] _cell_length_b [5.8653] _cell_length_c [5.8653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [AlIr2] _chemical_formula_sum '[Al4 Ir8]' _cell_volume [201.7813] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Ir Ir1 8 0.1202 0.6202 0.8798 1 ]

ALEX_PBE

agm004603368

Dy6C3SeS2

data_[Dy12C6Se2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7871] _cell_length_b [3.7364] _cell_length_c [7.7453] _cell_angle_alpha [90.0000] _cell_angle_beta [106.2162] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy6C3SeS2] _chemical_formula_sum '[Dy12 C6 Se2 S4]' _cell_volume [466.4876] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0092 0.0000 0.7232 1 Dy Dy1 4 0.1590 0.5000 0.6042 1 Dy Dy2 4 0.1773 0.5000 0.0630 1 C C3 4 0.1674 0.0000 0.8318 1 Se Se4 2 0.0000 0.5000 0.0000 1 C C5 2 0.0000 0.5000 0.5000 1 S S6 4 0.1667 0.0000 0.3333 1 ]

ALEX_PBE

agm005680683

Sm2AlPt3

data_[Sm6Al3Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6322] _cell_length_b [5.6322] _cell_length_c [12.6746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2AlPt3] _chemical_formula_sum '[Sm6 Al3 Pt9]' _cell_volume [348.1997] _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 [ Sm Sm0 6 0.0000 0.0000 0.3754 1 Al Al1 3 0.0000 0.0000 0.0000 1 Pt Pt2 9 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm001122121

Gd2BiRu

data_[Gd2Bi1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4466] _cell_length_b [3.4466] _cell_length_c [8.4549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Gd2BiRu] _chemical_formula_sum '[Gd2 Bi1 Ru1]' _cell_volume [100.4386] _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 [ Gd Gd0 2 0.5000 0.5000 0.2001 1 Bi Bi1 1 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004551321

Ce2Pr(AgHg)2

data_[Ce6Pr3Ag6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9034] _cell_length_b [4.9034] _cell_length_c [25.0247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2Pr(AgHg)2] _chemical_formula_sum '[Ce6 Pr3 Ag6 Hg6]' _cell_volume [521.0720] _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 6 0.0000 0.0000 0.1410 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 Ag Ag2 6 0.0000 0.0000 0.4222 1 Hg Hg3 6 0.0000 0.0000 0.2690 1 ]

QE_TB

JQE-690328

SbOs

data_[Sb2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [3.9598] _cell_length_b [3.8422] _cell_length_c [5.8806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [SbOs] _chemical_formula_sum '[Sb2 Os2]' _cell_volume [89.4704] _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 [ Sb Sb0 2 0.2500 0.5000 0.8341 1 Os Os1 2 0.2500 0.0000 0.5854 1 ]

ALEX_PBE

agm005825862

ThNpF6

data_[Th3Np3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Np 1.3600 1.7500 1.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8020] _cell_length_b [4.8020] _cell_length_c [18.1056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ThNpF6] _chemical_formula_sum '[Th3 Np3 F18]' _cell_volume [361.5704] _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 [ Th Th0 3 -0.0000 -0.0000 0.5000 1 Np Np1 3 0.0000 0.0000 0.0000 1 F F2 18 0.0034 0.5017 0.4324 1 ]

ALEX_PBE

agm005212999

AcCeTePb

data_[Ac3Ce3Te3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.6993] _cell_length_b [4.6993] _cell_length_c [22.8267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AcCeTePb] _chemical_formula_sum '[Ac3 Ce3 Te3 Pb3]' _cell_volume [436.5534] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.3077 1 Ce Ce1 3 0.0000 0.0000 0.8035 1 Te Te2 3 0.0000 0.0000 0.5502 1 Pb Pb3 3 0.0000 0.0000 0.0621 1 ]

ALEX_PBE

agm004547734

Li2Sm(YTl)2

data_[Li6Sm3Y6Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8485] _cell_length_b [4.8485] _cell_length_c [27.1517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Sm(YTl)2] _chemical_formula_sum '[Li6 Sm3 Y6 Tl6]' _cell_volume [552.7675] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.4003 1 Sm Sm1 3 0.0000 0.0000 0.0000 1 Y Y2 6 0.0000 0.0000 0.1274 1 Tl Tl3 6 0.0000 0.0000 0.2607 1 ]

ALEX_PBE

agm005443251

Mg4IrBr

data_[Mg16Ir4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8979] _cell_length_b [7.8979] _cell_length_c [7.8979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg4IrBr] _chemical_formula_sum '[Mg16 Ir4 Br4]' _cell_volume [492.6482] _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 16 0.1264 0.1264 0.6264 1 Ir Ir1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm001641337

TlZnIn2Rh

data_[Tl1Zn1In2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1510] _cell_length_b [5.1510] _cell_length_c [4.9316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlZnIn2Rh] _chemical_formula_sum '[Tl1 Zn1 In2 Rh1]' _cell_volume [130.8511] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002181861

Ni2AgS2

data_[Ni4Ag2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.5745] _cell_length_b [4.8589] _cell_length_c [5.8706] _cell_angle_alpha [90.0000] _cell_angle_beta [96.1892] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [Ni2AgS2] _chemical_formula_sum '[Ni4 Ag2 S4]' _cell_volume [158.0832] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.7999 0.4017 0.2910 1 Ni Ni1 2 0.8939 0.0856 0.9227 1 Ag Ag2 2 0.3419 0.1471 0.3230 1 S S3 2 0.0269 0.2771 0.6178 1 S S4 2 0.5623 0.3163 0.9705 1 ]

ALEX_PBE

agm002827773

CdF3

data_[Cd4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.9473] _cell_length_b [3.9473] _cell_length_c [14.4432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CdF3] _chemical_formula_sum '[Cd4 F12]' _cell_volume [225.0398] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 F F1 8 0.2145 0.2500 0.1250 1 F F2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm006054191

Mg(TiS2)4

data_[Mg2Ti8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8314] _cell_length_b [6.8426] _cell_length_c [8.5484] _cell_angle_alpha [90.0000] _cell_angle_beta [133.1557] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg(TiS2)4] _chemical_formula_sum '[Mg2 Ti8 S16]' _cell_volume [504.8520] _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 0.5000 0.0000 1 Ti Ti1 4 0.0000 0.2408 0.5000 1 Ti Ti2 4 0.2405 0.0000 0.4875 1 S S3 8 0.2174 0.7481 0.2651 1 S S4 4 0.0270 0.5000 0.7242 1 S S5 4 0.0343 0.0000 0.7357 1 ]

ALEX_PBE

agm004783622

NpU2MnN4

data_[Np4U8Mn4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2930] _cell_length_b [11.3871] _cell_length_c [11.2461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NpU2MnN4] _chemical_formula_sum '[Np4 U8 Mn4 N16]' _cell_volume [421.7095] _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 [ Np Np0 4 0.0000 0.3942 0.7500 1 U U1 8 0.0000 0.1329 0.5575 1 Mn Mn2 4 0.0000 0.3429 0.2500 1 N N3 8 0.0000 0.2227 0.1243 1 N N4 4 0.0000 0.0519 0.7500 1 N N5 4 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm003955593

PtRh2W

data_[Pt1Rh2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7639] _cell_length_b [2.7639] _cell_length_c [7.8622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [PtRh2W] _chemical_formula_sum '[Pt1 Rh2 W1]' _cell_volume [60.0623] _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 [ Rh Rh0 1 0.0000 0.0000 0.0045 1 Rh Rh1 1 0.5000 0.5000 0.2567 1 Pt Pt2 1 0.5000 0.5000 0.7452 1 W W3 1 0.0000 0.0000 0.4936 1 ]

ALEX_PBE

agm003873695

KZrPt2

data_[K1Zr1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5623] _cell_length_b [3.5623] _cell_length_c [8.2449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KZrPt2] _chemical_formula_sum '[K1 Zr1 Pt2]' _cell_volume [104.6295] _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 0.8032 1 Zr Zr1 1 0.5000 0.5000 0.3771 1 Pt Pt2 1 0.0000 0.0000 0.2509 1 Pt Pt3 1 0.5000 0.5000 0.0688 1 ]

ALEX_PBE

agm001225353

AcSmTh2

data_[Ac1Sm1Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1561] _cell_length_b [5.1561] _cell_length_c [5.2740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcSmTh2] _chemical_formula_sum '[Ac1 Sm1 Th2]' _cell_volume [140.2103] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5000 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Th Th2 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm001668704

Be2CuNiH

data_[Be2Cu1Ni1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6193] _cell_length_b [3.6193] _cell_length_c [3.1341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2CuNiH] _chemical_formula_sum '[Be2 Cu1 Ni1 H1]' _cell_volume [41.0537] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005839914

La5ZnCd2

data_[La10Zn2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.9756] _cell_length_b [7.9756] _cell_length_c [7.7031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La5ZnCd2] _chemical_formula_sum '[La10 Zn2 Cd4]' _cell_volume [489.9985] _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 8 0.2500 0.2500 0.2500 1 La La1 2 0.0000 0.0000 0.5000 1 Zn Zn2 2 0.0000 0.0000 0.0000 1 Cd Cd3 4 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005621704

La(NdMg3)2

data_[La1Nd2Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [9.2106] _cell_length_b [9.2106] _cell_length_c [3.4044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [La(NdMg3)2] _chemical_formula_sum '[La1 Nd2 Mg6]' _cell_volume [250.1185] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Nd Nd1 2 0.3333 0.6667 0.0000 1 Mg Mg2 6 0.0000 0.3350 0.5000 1 ]

ALEX_PBE

agm004616765

SmEr3(TmTe3)2

data_[Sm2Er6Tm4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.9130] _cell_length_b [4.3069] _cell_length_c [8.7194] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2854] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmEr3(TmTe3)2] _chemical_formula_sum '[Sm2 Er6 Tm4 Te12]' _cell_volume [691.2391] _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 0.5000 0.0000 1 Er Er1 4 0.1608 0.0000 0.8324 1 Er Er2 2 0.0000 0.5000 0.5000 1 Tm Tm3 4 0.1633 0.0000 0.3279 1 Te Te4 4 0.0017 0.0000 0.2584 1 Te Te5 4 0.1688 0.5000 0.5823 1 Te Te6 4 0.1720 0.5000 0.0864 1 ]

ALEX_PBE

agm004503482

Cs2PuMg3Cl12

data_[Cs6Pu3Mg9Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.1661] _cell_length_b [9.1661] _cell_length_c [24.3989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2PuMg3Cl12] _chemical_formula_sum '[Cs6 Pu3 Mg9 Cl36]' _cell_volume [1775.2849] _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 [ Cs Cs0 6 0.0000 0.0000 0.4076 1 Pu Pu1 3 0.0000 0.0000 0.0000 1 Mg Mg2 9 0.0000 0.5000 0.5000 1 Cl Cl3 18 0.0587 0.5294 0.6082 1 Cl Cl4 18 0.0686 0.5343 0.8525 1 ]

ALEX_SCAN

agm002731132

RbOs2S

data_[Rb4Os8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3669] _cell_length_b [6.3669] _cell_length_c [6.3669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbOs2S] _chemical_formula_sum '[Rb4 Os8 S4]' _cell_volume [258.0959] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Os Os1 8 0.2500 0.2500 0.2500 1 S S2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003357299

Pm2Pr3Ho8

data_[Pm4Pr6Ho16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.7139] _cell_length_b [20.4336] _cell_length_c [5.6422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm2Pr3Ho8] _chemical_formula_sum '[Pm4 Pr6 Ho16]' _cell_volume [889.3351] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.2415 0.0000 1 Pr Pr1 4 0.2067 0.5000 0.5000 1 Pr Pr2 2 0.0000 0.0000 0.0000 1 Ho Ho3 8 0.2097 0.3913 0.0000 1 Ho Ho4 4 0.0000 0.1336 0.5000 1 Ho Ho5 4 0.0000 0.3324 0.5000 1 ]

ALEX_PBE

agm004463406

SrMn

data_[Sr6Mn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.6659] _cell_length_b [20.1387] _cell_length_c [4.3366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrMn] _chemical_formula_sum '[Sr6 Mn6]' _cell_volume [407.4888] _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 [ Sr Sr0 4 0.0000 0.1586 0.0000 1 Sr Sr1 2 0.0000 0.5000 0.5000 1 Mn Mn2 4 0.0000 0.2840 0.5000 1 Mn Mn3 2 0.0000 0.0000 0.0000 1 ]

OQMD

506213

NbAg2Mo

data_[Nb4Ag8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4640] _cell_length_b [6.4640] _cell_length_c [6.4640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbAg2Mo] _chemical_formula_sum '[Nb4 Ag8 Mo4]' _cell_volume [270.0865] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.0000 1 Ag Ag1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003025644

Y2V2Ge

data_[Y4V4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7819] _cell_length_b [6.7819] _cell_length_c [4.5359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2V2Ge] _chemical_formula_sum '[Y4 V4 Ge2]' _cell_volume [208.6254] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1723 0.6723 0.5000 1 V V1 4 0.1244 0.3756 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm002783893

HfTlSe2

data_[Hf3Tl3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6279] _cell_length_b [3.6279] _cell_length_c [28.4847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfTlSe2] _chemical_formula_sum '[Hf3 Tl3 Se6]' _cell_volume [324.6855] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 -0.0000 -0.0000 0.5000 1 Tl Tl1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.1100 1 ]