c-bone/ogdb_clean · Datasets at Hugging Face

Database stringclasses 3 values	Material ID stringlengths 4 28	Reduced Formula stringlengths 1 25	CIF stringlengths 761 8.78k
NOMAD	zPRqkzQ27YFJle-rnFs8wliQUE-5	TaHg2Ir	data_[Ta1Hg2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0607] _cell_length_b [5.0517] _cell_length_c [4.8827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2717] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TaHg2Ir] _chemical_formula_sum '[Ta1 Hg2 Ir1]' _cell_volume [75.4936] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.0000 1 Hg Hg1 2 0.2328 0.0000 0.2505 1 Ir Ir2 1 0.0000 0.5000 0.5000 1 ]
NOMAD	dDPfIVAKwGCXaeaFHcZa_Dr7qqJ1	KHfIn2	data_[K3Hf3In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3248] _cell_length_b [3.3248] _cell_length_c [33.5134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KHfIn2] _chemical_formula_sum '[K3 Hf3 In6]' _cell_volume [320.8346] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 -0.0000 0.5000 1 Hf Hf1 3 0.0000 0.0000 0.0000 1 In In2 6 0.0000 0.0000 0.2582 1 ]
OQMD	1508637	Zr3Ti3CoSe2	data_[Zr3Ti3Co1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.1884] _cell_length_b [7.1884] _cell_length_c [3.4997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Zr3Ti3CoSe2] _chemical_formula_sum '[Zr3 Ti3 Co1 Se2]' _cell_volume [156.6086] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.5886 0.0000 1 Ti Ti1 3 0.0000 0.2376 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Se Se3 2 0.3333 0.6667 0.5000 1 ]
NOMAD	lKUI9-A-UgjTVLqtWNo9q1JAUF50	MnHgB2	data_[Mn2Hg2B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3000] _cell_length_b [7.1477] _cell_length_c [3.1195] _cell_angle_alpha [90.0000] _cell_angle_beta [114.8191] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MnHgB2] _chemical_formula_sum '[Mn2 Hg2 B4]' _cell_volume [107.2600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 B B2 4 0.2500 0.2500 0.0000 1 ]
NOMAD	1uq2SW9BYScFTmDQT7b4IeSEYS2O	HgGeBi2	data_[Hg1Ge1Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.5088] _cell_length_b [4.2514] _cell_length_c [7.6587] _cell_angle_alpha [90.0000] _cell_angle_beta [93.3278] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [HgGeBi2] _chemical_formula_sum '[Hg1 Ge1 Bi2]' _cell_volume [114.0543] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.5000 0.5000 0.5000 1 Ge Ge1 1 0.5000 0.5000 0.0000 1 Bi Bi2 2 0.0124 0.0000 0.2095 1 ]
OQMD	437678	Er2TiRu	data_[Er8Ti4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ti 1.5400 1.4000 0.8517 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9281] _cell_length_b [6.9281] _cell_length_c [6.9281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Er2TiRu] _chemical_formula_sum '[Er8 Ti4 Ru4]' _cell_volume [332.5326] _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 [ Er Er0 8 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
OQMD	490188	CsCe2Bi	data_[Cs4Ce8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1872] _cell_length_b [8.1872] _cell_length_c [8.1872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsCe2Bi] _chemical_formula_sum '[Cs4 Ce8 Bi4]' _cell_volume [548.7973] _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 0.0000 0.0000 0.0000 1 Ce Ce1 8 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]
NOMAD	6lmgWMlzMLEGkT1epcAZamqBJuJR	CrReMo2	data_[Cr2Re2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9044] _cell_length_b [3.9044] _cell_length_c [7.8040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CrReMo2] _chemical_formula_sum '[Cr2 Re2 Mo4]' _cell_volume [118.9686] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.5000 0.2500 1 Re Re1 2 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 Mo Mo3 2 0.0000 0.5000 0.7500 1 ]
NOMAD	LYFlyjGVCbtpU0K9fSGlstIJZqN-	Ga2MoAs	data_[Ga4Mo2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3992] _cell_length_b [4.5877] _cell_length_c [8.3177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ga2MoAs] _chemical_formula_sum '[Ga4 Mo2 As2]' _cell_volume [129.7097] _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 [ Ga Ga0 2 0.0000 0.0000 0.0019 1 Ga Ga1 2 0.0000 0.5000 0.7464 1 Mo Mo2 2 0.0000 0.0000 0.5038 1 As As3 2 0.0000 0.5000 0.2479 1 ]
OQMD	579778	SiSnPd	data_[Si4Sn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2042] _cell_length_b [6.2042] _cell_length_c [6.2042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SiSnPd] _chemical_formula_sum '[Si4 Sn4 Pd4]' _cell_volume [238.8113] _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 [ Si Si0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 ]
OQMD	1714471	NaIn2AgF6	data_[Na4In8Ag4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3721] _cell_length_b [8.3721] _cell_length_c [8.3721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaIn2AgF6] _chemical_formula_sum '[Na4 In8 Ag4 F24]' _cell_volume [586.8093] _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 0.5000 1 In In1 8 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 F F3 24 0.0000 0.0000 0.2512 1 ]
OQMD	1494039	Sr2HoAl7Ag2	data_[Sr6Ho3Al21Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6786] _cell_length_b [5.6786] _cell_length_c [27.1766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2HoAl7Ag2] _chemical_formula_sum '[Sr6 Ho3 Al21 Ag6]' _cell_volume [758.9477] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 6 0.0000 0.0000 0.1425 1 Ho Ho1 3 0.0000 0.0000 0.0000 1 Al Al2 18 0.0054 0.5027 0.9202 1 Al Al3 3 -0.0000 -0.0000 0.5000 1 Ag Ag4 6 0.0000 0.0000 0.3357 1 ]
NOMAD	64w4ymzayKTYpOmmk58Na-6QiCaD	K2TlZn	data_[K4Tl2Zn2] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.9606] _cell_length_b [4.9954] _cell_length_c [13.0695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [K2TlZn] _chemical_formula_sum '[K4 Tl2 Zn2]' _cell_volume [323.8594] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0998 1 K K1 2 0.5000 0.0000 0.4037 1 Tl Tl2 2 0.0000 0.0000 0.8037 1 Zn Zn3 2 0.5000 0.0000 0.7041 1 ]
NOMAD	w43wQ7v9GNcbJ5hiNTYiPyg1EUus	Sc2ZnMo	data_[Sc2Zn1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0428] _cell_length_b [4.0357] _cell_length_c [6.0733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sc2ZnMo] _chemical_formula_sum '[Sc2 Zn1 Mo1]' _cell_volume [74.5785] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.9712 1 Sc Sc1 1 0.5000 0.5000 0.2734 1 Zn Zn2 1 0.0000 0.0000 0.5087 1 Mo Mo3 1 0.5000 0.5000 0.7467 1 ]
OQMD	830715	CaYbPb	data_[Ca4Yb4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Yb 1.1000 1.7500 1.0840 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4174] _cell_length_b [7.4174] _cell_length_c [7.4174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaYbPb] _chemical_formula_sum '[Ca4 Yb4 Pb4]' _cell_volume [408.0895] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Yb Yb1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
MP	mp-8093	Ba2Cd	data_[Ba4Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3159] _cell_length_b [4.3159] _cell_length_c [15.3225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2Cd] _chemical_formula_sum '[Ba4 Cd2]' _cell_volume [285.4093] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3673 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 ]
NOMAD	6CIxSrwifEc0d0CBd2_Xu7iGfMCr	Zn2ReHg	data_[Zn2Re1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7826] _cell_length_b [4.0630] _cell_length_c [5.8659] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0138] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Zn2ReHg] _chemical_formula_sum '[Zn2 Re1 Hg1]' _cell_volume [66.1563] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0375 0.0000 0.7129 1 Re Re1 1 0.5000 0.5000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.0000 1 ]
NOMAD	6XixNWZbj7oBVAm3t5jODX87_L_1	YMoPt2	data_[Y1Mo1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4268] _cell_length_b [3.4268] _cell_length_c [6.3843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YMoPt2] _chemical_formula_sum '[Y1 Mo1 Pt2]' _cell_volume [74.9718] _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 0.4832 1 Mo Mo1 1 0.5000 0.5000 0.8039 1 Pt Pt2 1 0.0000 0.0000 0.9833 1 Pt Pt3 1 0.5000 0.5000 0.2296 1 ]
NOMAD	FXSi3aWcyjHTnOzDK7USxXUX7dgO	FeNi2Se	data_[Fe2Ni4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.2703] _cell_length_b [2.9428] _cell_length_c [4.2514] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9604] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [FeNi2Se] _chemical_formula_sum '[Fe2 Ni4 Se2]' _cell_volume [101.5830] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.2469 0.5000 0.7412 1 Se Se2 2 0.0000 0.5000 0.0000 1 ]
NOMAD	jOJ9_J5cXS-7AQTJC0onENmHH3ZC	Ba4TiNb	data_[Ba16Ti4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.9577] _cell_length_b [9.9577] _cell_length_c [9.9577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ba4TiNb] _chemical_formula_sum '[Ba16 Ti4 Nb4]' _cell_volume [987.3701] _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 16 0.1248 0.3752 0.1248 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.2500 0.2500 0.7500 1 ]
OQMD	1756012	VCrP2O7	data_[V2Cr2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.6379] _cell_length_b [8.4480] _cell_length_c [4.5084] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8683] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [VCrP2O7] _chemical_formula_sum '[V2 Cr2 P4 O14]' _cell_volume [245.4514] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.8921 0.0000 1 Cr Cr1 2 0.0000 0.5123 0.0000 1 P P2 4 0.2126 0.2136 0.4099 1 O O3 4 0.1280 0.7013 0.2814 1 O O4 4 0.2054 0.0623 0.2334 1 O O5 4 0.2391 0.3623 0.2247 1 O O6 2 0.0000 0.2499 0.5000 1 ]
NOMAD	zfyZqqUdm4c6DEVGHLaleXidOjRw	CaSn2Pb	data_[Ca2Sn4Pb2] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.5013] _cell_length_b [5.0562] _cell_length_c [10.1751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaSn2Pb] _chemical_formula_sum '[Ca2 Sn4 Pb2]' _cell_volume [231.5800] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5082 1 Sn Sn1 2 0.0000 0.0000 0.9839 1 Sn Sn2 2 0.0000 0.5000 0.2564 1 Pb Pb3 2 0.0000 0.5000 0.7514 1 ]
NOMAD	C9zgZ5rtCG4DI-ZB_yFozRvK97zb	CoReB	data_[Co1Re1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.0237] _cell_length_b [3.0237] _cell_length_c [4.1862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CoReB] _chemical_formula_sum '[Co1 Re1 B1]' _cell_volume [33.1469] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.6667 0.3333 0.2303 1 Re Re1 1 0.3333 0.6667 0.7311 1 B B2 1 0.0000 0.0000 0.0385 1 ]
NOMAD	bSdA1vp211QBgX-85X6LqmhyhrKp	BaCu2Au	data_[Ba2Cu4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.3883] _cell_length_b [6.0005] _cell_length_c [7.7317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BaCu2Au] _chemical_formula_sum '[Ba2 Cu4 Au2]' _cell_volume [203.5930] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7449 1 Cu Cu1 2 0.0000 0.0000 0.9145 1 Cu Cu2 2 0.0000 0.5000 0.2667 1 Au Au3 2 0.0000 0.0000 0.5738 1 ]
NOMAD	3YIZq4OTGEbyMBMpnwnoualddPt8	La2MgPd	data_[La4Mg2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2605] _cell_length_b [7.8422] _cell_length_c [3.8103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La2MgPd] _chemical_formula_sum '[La4 Mg2 Pd2]' _cell_volume [216.9525] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.0000 1 Mg Mg1 2 0.0000 0.5000 0.5000 1 Pd Pd2 2 0.0000 0.0000 0.5000 1 ]
NOMAD	RyvKZUZos3InWJUhgqDtrIQBcP9n	YHfCr2	data_[Y1Hf1Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7444] _cell_length_b [4.7444] _cell_length_c [3.3835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YHfCr2] _chemical_formula_sum '[Y1 Hf1 Cr2]' _cell_volume [76.1609] _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 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 Cr Cr2 2 0.0000 0.5000 0.0000 1 ]
NOMAD	kGqg0aNHoLkCIzW-0sUkdqr3HhTd	SnB2Te	data_[Sn1B2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4216] _cell_length_b [3.4528] _cell_length_c [6.1188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SnB2Te] _chemical_formula_sum '[Sn1 B2 Te1]' _cell_volume [72.2896] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.5000 0.5000 0.0000 1 B B1 1 0.0000 0.0000 0.0000 1 B B2 1 0.0000 0.5000 0.5000 1 Te Te3 1 0.5000 0.0000 0.5000 1 ]
NOMAD	HAnNgfetZSwZ7JDaNvD7zJHLy-bt	GeSbW2	data_[Ge2Sb2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3236] _cell_length_b [4.9674] _cell_length_c [8.5473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [GeSbW2] _chemical_formula_sum '[Ge2 Sb2 W4]' _cell_volume [141.1161] _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 [ Ge Ge0 2 0.0000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 W W2 4 0.0000 0.0000 0.2276 1 ]
NOMAD	8YE0H8HGoPpKGYjP4mPrngT3BWV1	KCoSnW	data_[K4Co4Sn4W4] 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 Sn 1.9600 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6534] _cell_length_b [6.6534] _cell_length_c [6.6534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KCoSnW] _chemical_formula_sum '[K4 Co4 Sn4 W4]' _cell_volume [294.5248] _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 0.7500 1 Co Co1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 W W3 4 0.0000 0.0000 0.0000 1 ]
NOMAD	u-kaIogP75-paPDUjLMKPsRMSv5S	YGa2Fe	data_[Y1Ga2Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1864] _cell_length_b [3.1864] _cell_length_c [6.9389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YGa2Fe] _chemical_formula_sum '[Y1 Ga2 Fe1]' _cell_volume [70.4514] _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 0.5323 1 Ga Ga1 1 0.0000 0.0000 0.9581 1 Ga Ga2 1 0.5000 0.5000 0.2010 1 Fe Fe3 1 0.5000 0.5000 0.8086 1 ]
MP	mp-1214939	Al2(FeO3)3	data_[Al8Fe12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3985] _cell_length_b [9.5681] _cell_length_c [15.0779] _cell_angle_alpha [90.0000] _cell_angle_beta [92.2339] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Al2(FeO3)3] _chemical_formula_sum '[Al8 Fe12 O36]' _cell_volume [778.2294] _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 8 0.1695 0.1638 0.1916 1 Fe Fe1 4 0.0000 0.3333 0.5000 1 Fe Fe2 4 0.0000 0.3389 0.0000 1 Fe Fe3 2 0.0000 0.0000 0.0000 1 Fe Fe4 2 0.0000 0.0000 0.5000 1 O O5 8 0.0755 0.2508 0.7675 1 O O6 8 0.1700 0.1678 0.0690 1 O O7 8 0.1733 0.1666 0.4410 1 O O8 4 0.1703 0.0000 0.2340 1 O O9 4 0.1733 0.5000 0.4409 1 O O10 4 0.1871 0.5000 0.0601 1 ]
NOMAD	-Zi56G15mYvKwIjF7M4GqAVXObli	ReOs2Br	data_[Re2Os4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8965] _cell_length_b [4.6278] _cell_length_c [9.1533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ReOs2Br] _chemical_formula_sum '[Re2 Os4 Br2]' _cell_volume [122.6963] _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 [ Re Re0 2 0.0000 0.5000 0.0000 1 Os Os1 4 0.0000 0.0000 0.2403 1 Br Br2 2 0.0000 0.5000 0.5000 1 ]
NOMAD	afan_O4BWkEN0RxtMS1kstwl2bvd	CrWCl2	data_[Cr2W2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.0704] _cell_length_b [3.4479] _cell_length_c [15.3155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CrWCl2] _chemical_formula_sum '[Cr2 W2 Cl4]' _cell_volume [162.1333] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.9259 1 W W1 2 0.5000 0.0000 0.3449 1 Cl Cl2 2 0.0000 0.0000 0.2217 1 Cl Cl3 2 0.5000 0.0000 0.5118 1 ]
NOMAD	X1N60vv3B3dvqMN9QQK97KoZt5fs	NiBPb2	data_[Ni2B2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7450] _cell_length_b [3.7450] _cell_length_c [11.3916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NiBPb2] _chemical_formula_sum '[Ni2 B2 Pb4]' _cell_volume [159.7697] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.5000 0.2500 1 B B1 2 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 Pb Pb3 2 0.0000 0.5000 0.7500 1 ]
NOMAD	XBi1MFPnOIzOdmir7uUC_y7JScI3	Hf3B5	data_[Hf6B10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.5903] _cell_length_b [8.0280] _cell_length_c [3.5886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Hf3B5] _chemical_formula_sum '[Hf6 B10]' _cell_volume [189.8650] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.2039 0.5000 1 Hf Hf1 2 0.0000 0.5000 0.0000 1 B B2 4 0.2305 0.5000 0.5000 1 B B3 4 0.2500 0.2500 0.0000 1 B B4 2 0.0000 0.0000 0.0000 1 ]
OQMD	893758	SbIrW	data_[Sb4Ir4W4] 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 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1927] _cell_length_b [6.1927] _cell_length_c [6.1927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SbIrW] _chemical_formula_sum '[Sb4 Ir4 W4]' _cell_volume [237.4901] _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 Ir Ir1 4 0.0000 0.0000 0.0000 1 W W2 4 0.2500 0.2500 0.2500 1 ]
NOMAD	WwJ3AhADTeDqLznAI8xyHlBBa-V1	Sc2BAs	data_[Sc2B1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1345] _cell_length_b [3.1345] _cell_length_c [6.9835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sc2BAs] _chemical_formula_sum '[Sc2 B1 As1]' _cell_volume [68.6142] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.9402 1 Sc Sc1 1 0.5000 0.5000 0.3027 1 B B2 1 0.5000 0.5000 0.6894 1 As As3 1 0.0000 0.0000 0.5677 1 ]
NOMAD	ETwcTKXw2HiHSWP66HHPFt97AXGO	SrZr2W	data_[Sr4Zr8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2070] _cell_length_b [7.2070] _cell_length_c [7.2070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrZr2W] _chemical_formula_sum '[Sr4 Zr8 W4]' _cell_volume [374.3384] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Zr Zr2 4 0.2500 0.2500 0.7500 1 W W3 4 0.2500 0.2500 0.2500 1 ]
NOMAD	Plv8W-BM9cp8ywVNxMr_vTeh43ZR	Fe3C	data_[Fe6C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.3120] _cell_length_b [4.3120] _cell_length_c [4.3120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Fe3C] _chemical_formula_sum '[Fe6 C2]' _cell_volume [80.1773] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 6 0.0000 0.2500 0.5000 1 C C1 2 0.0000 0.0000 0.0000 1 ]
OQMD	427080	Zr3Fe2	data_[Zr18Fe12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.1533] _cell_length_b [6.1533] _cell_length_c [17.3419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Zr3Fe2] _chemical_formula_sum '[Zr18 Fe12]' _cell_volume [568.6519] _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 [ Zr Zr0 18 0.0000 0.3690 0.7500 1 Fe Fe1 12 0.0000 0.0000 0.1784 1 ]
NOMAD	dVdu2BoFDooZLrNKc7UQmwh6UvFS	MnCo2Te	data_[Mn2Co4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.2108] _cell_length_b [4.5601] _cell_length_c [5.8845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [MnCo2Te] _chemical_formula_sum '[Mn2 Co4 Te2]' _cell_volume [112.9915] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.5000 1 Co Co1 4 0.0000 0.0000 0.2665 1 Te Te2 2 0.0000 0.5000 0.0000 1 ]
OQMD	401805	Ac2NiTe	data_[Ac8Ni4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8402] _cell_length_b [7.8402] _cell_length_c [7.8402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ac2NiTe] _chemical_formula_sum '[Ac8 Ni4 Te4]' _cell_volume [481.9235] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
NOMAD	l_HAZHha9v3IzClk-5qEX-D28-lP	CoSb2Pt	data_[Co2Sb4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9718] _cell_length_b [3.9718] _cell_length_c [9.4760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CoSb2Pt] _chemical_formula_sum '[Co2 Sb4 Pt2]' _cell_volume [149.4877] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.5000 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.7500 1 Pt Pt3 2 0.0000 0.5000 0.2500 1 ]
NOMAD	6x9OlSMnTGwIlgCYUFmUGVdu1k6Y	GaReTc2	data_[Ga1Re1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.8202] _cell_length_b [4.0072] _cell_length_c [5.2002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [GaReTc2] _chemical_formula_sum '[Ga1 Re1 Tc2]' _cell_volume [58.7682] _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 0.5000 0.5000 0.0000 1 Tc Tc1 2 0.0000 0.0000 0.2412 1 Re Re2 1 0.5000 0.5000 0.5000 1 ]
NOMAD	vUIbqkYBDHttDbg5tA05B_dSOBMf	KHf2Ga	data_[K2Hf4Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.7289] _cell_length_b [4.7289] _cell_length_c [9.1832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [KHf2Ga] _chemical_formula_sum '[K2 Hf4 Ga2]' _cell_volume [205.3602] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5000 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 Hf Hf2 2 0.0000 0.5000 0.7500 1 Ga Ga3 2 0.0000 0.5000 0.2500 1 ]
NOMAD	e9UUE1EIS76xJU0mo_CtLkOlsh0p	BeV2Ru	data_[Be2V4Ru2] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.5344] _cell_length_b [3.5344] _cell_length_c [8.0100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeV2Ru] _chemical_formula_sum '[Be2 V4 Ru2]' _cell_volume [100.0591] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.5000 1 V V1 2 0.0000 0.0000 0.0000 1 V V2 2 0.0000 0.5000 0.7500 1 Ru Ru3 2 0.0000 0.5000 0.2500 1 ]
NOMAD	fjdNCsF7o9xaAxPXXNS7RT1L01Wh	Ca2CdAs	data_[Ca4Cd2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3645] _cell_length_b [4.3721] _cell_length_c [11.3627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ca2CdAs] _chemical_formula_sum '[Ca4 Cd2 As2]' _cell_volume [216.8214] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0171 1 Ca Ca1 2 0.5000 0.0000 0.7391 1 Cd Cd2 2 0.5000 0.0000 0.4550 1 As As3 2 0.0000 0.0000 0.2888 1 ]
NOMAD	w9djg0V3Co3ZGxBHKFOsyN5MISam	Cr2SnPd	data_[Cr2Sn1Pd1] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8366] _cell_length_b [2.8366] _cell_length_c [7.4176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cr2SnPd] _chemical_formula_sum '[Cr2 Sn1 Pd1]' _cell_volume [59.6832] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.2387 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.0000 1 ]
OQMD	382371	Yb2NpZn	data_[Yb8Np4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Np 1.3600 1.7500 1.0000 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4839] _cell_length_b [7.4839] _cell_length_c [7.4839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Yb2NpZn] _chemical_formula_sum '[Yb8 Np4 Zn4]' _cell_volume [419.1660] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 8 0.2500 0.2500 0.2500 1 Np Np1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]
NOMAD	t4t4GgRQpoxLnnoir4a7q4zT07sP	Ba2NaCr	data_[Ba2Na1Cr1] 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 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.9498] _cell_length_b [3.9897] _cell_length_c [9.4925] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5992] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ba2NaCr] _chemical_formula_sum '[Ba2 Na1 Cr1]' _cell_volume [149.2906] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0183 0.0000 0.7990 1 Na Na1 1 0.5000 0.5000 0.5000 1 Cr Cr2 1 0.5000 0.5000 0.0000 1 ]
NOMAD	7faNyyOIAJxYcs_BVtHL1bcjyrkA	Sr4CdW	data_[Sr16Cd4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.7243] _cell_length_b [9.7243] _cell_length_c [9.7243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr4CdW] _chemical_formula_sum '[Sr16 Cd4 W4]' _cell_volume [919.5600] _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 16 0.1245 0.1245 0.3755 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 W W2 4 0.2500 0.2500 0.7500 1 ]
NOMAD	QyH3wv3_gewQWdZSZoFxvchkTrSC	TiBiMo4	data_[Ti4Bi4Mo16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5630] _cell_length_b [7.5630] _cell_length_c [7.5630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiBiMo4] _chemical_formula_sum '[Ti4 Bi4 Mo16]' _cell_volume [432.6017] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.2500 0.2500 0.7500 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Mo Mo2 16 0.1250 0.1250 0.3750 1 ]
NOMAD	NIRUCMsr63a4Y7M8IIpEj8is8rN3	KAgPb2	data_[K1Ag1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.6732] _cell_length_b [4.8208] _cell_length_c [7.4133] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5667] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KAgPb2] _chemical_formula_sum '[K1 Ag1 Pb2]' _cell_volume [128.1268] _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 0.5000 0.5000 1 Ag Ag1 1 0.5000 0.5000 0.0000 1 Pb Pb2 2 0.3211 0.0000 0.1866 1 ]
MP	mp-972961	Sc2NiRh	data_[Sc8Ni4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4229] _cell_length_b [6.4229] _cell_length_c [6.4229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2NiRh] _chemical_formula_sum '[Sc8 Ni4 Rh4]' _cell_volume [264.9656] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
OQMD	1564128	TbSi2RuAu	data_[Tb2Si4Ru2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0956] _cell_length_b [4.0956] _cell_length_c [10.3225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TbSi2RuAu] _chemical_formula_sum '[Tb2 Si4 Ru2 Au2]' _cell_volume [173.1496] _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 0.5000 0.7500 1 Si Si1 4 0.0000 0.5000 0.1366 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 Au Au3 2 0.0000 0.0000 0.5000 1 ]
NOMAD	ZPG0rQRRpXxTqPcpnnxJjld-Xqan	Nb2GaHg	data_[Nb6Ga3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9847] _cell_length_b [2.9847] _cell_length_c [28.7272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nb2GaHg] _chemical_formula_sum '[Nb6 Ga3 Hg3]' _cell_volume [221.6341] _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 [ Nb Nb0 6 0.0000 0.0000 0.2462 1 Ga Ga1 3 -0.0000 -0.0000 0.5000 1 Hg Hg2 3 0.0000 0.0000 0.0000 1 ]
NOMAD	b9v4Pg9az7fjp1_cM4Si_hgBUPms	NaTaBr	data_[Na4Ta4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.3728] _cell_length_b [5.2733] _cell_length_c [14.8273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [NaTaBr] _chemical_formula_sum '[Na4 Ta4 Br4]' _cell_volume [263.7167] _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 0.6627 1 Ta Ta1 4 0.0000 0.0000 0.3470 1 Br Br2 4 0.0000 0.0000 0.9902 1 ]
NOMAD	Wi6oSQKzo0JPlIhDAzmUac4OY53m	VSbPd2	data_[V2Sb2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.1447] _cell_length_b [4.3725] _cell_length_c [7.3939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [VSbPd2] _chemical_formula_sum '[V2 Sb2 Pd4]' _cell_volume [133.9985] _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 [ V V0 2 0.0000 0.5000 0.2313 1 Sb Sb1 2 0.0000 0.0000 0.4964 1 Pd Pd2 2 0.0000 0.0000 0.0212 1 Pd Pd3 2 0.0000 0.5000 0.7511 1 ]
OQMD	1631152	Er3Lu(CS)2	data_[Er3Lu1C2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.6511] _cell_length_b [3.6511] _cell_length_c [12.7030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Er3Lu(CS)2] _chemical_formula_sum '[Er3 Lu1 C2 S2]' _cell_volume [146.6478] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.3957 1 Er Er1 1 0.6667 0.3333 0.6040 1 Er Er2 1 0.6667 0.3333 0.8975 1 Lu Lu3 1 0.0000 0.0000 0.1033 1 C C4 1 0.3333 0.6667 0.0015 1 C C5 1 0.3333 0.6667 0.4997 1 S S6 1 0.0000 0.0000 0.7502 1 S S7 1 0.6667 0.3333 0.2480 1 ]
NOMAD	lDUvwQfKEX4xqscXgRdE9ti1iKp_	NaZrGe2	data_[Na3Zr3Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1643] _cell_length_b [3.1643] _cell_length_c [28.7057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaZrGe2] _chemical_formula_sum '[Na3 Zr3 Ge6]' _cell_volume [248.9099] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.0000 1 Zr Zr1 3 -0.0000 -0.0000 0.5000 1 Ge Ge2 6 0.0000 0.0000 0.2471 1 ]
NOMAD	i_r_DUxmUD2F3EwwcSc0trFGPb0X	CdSb3	data_[Cd2Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.0186] _cell_length_b [6.0186] _cell_length_c [6.0186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [CdSb3] _chemical_formula_sum '[Cd2 Sb6]' _cell_volume [218.0105] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Sb Sb1 6 0.0000 0.2500 0.5000 1 ]
NOMAD	vGOIDURCq3ebGyBphPpbW9oczQnn	Zn2FeRu	data_[Zn4Fe2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2676] _cell_length_b [4.1266] _cell_length_c [8.0452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Zn2FeRu] _chemical_formula_sum '[Zn4 Fe2 Ru2]' _cell_volume [108.4801] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0041 1 Zn Zn1 2 0.0000 0.5000 0.7498 1 Fe Fe2 2 0.0000 0.0000 0.4999 1 Ru Ru3 2 0.0000 0.5000 0.2461 1 ]
OQMD	1373818	Lu2HgAu2	data_[Lu4Hg2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8750] _cell_length_b [7.8750] _cell_length_c [3.6010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Lu2HgAu2] _chemical_formula_sum '[Lu4 Hg2 Au4]' _cell_volume [223.3180] _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 [ Lu Lu0 4 0.1686 0.6686 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.1299 0.3701 0.0000 1 ]
NOMAD	6lgvf2Tp7JHuhxfYIp-yTfiKVWn_	Ba2ZnGa2	data_[Ba4Zn2Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.5625] _cell_length_b [6.5625] _cell_length_c [7.9258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2ZnGa2] _chemical_formula_sum '[Ba4 Zn2 Ga4]' _cell_volume [341.3313] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2500 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.0000 0.3463 1 ]
OQMD	396764	PrTe2Au	data_[Pr4Te8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5754] _cell_length_b [7.5754] _cell_length_c [7.5754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrTe2Au] _chemical_formula_sum '[Pr4 Te8 Au4]' _cell_volume [434.7233] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Te Te1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
NOMAD	ecqifsd0ReCrHQyzllkCbI6obttl	FeTcP2	data_[Fe1Tc1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7690] _cell_length_b [2.7690] _cell_length_c [7.3351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [FeTcP2] _chemical_formula_sum '[Fe1 Tc1 P2]' _cell_volume [56.2425] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.7576 1 Tc Tc1 1 0.0000 0.0000 0.5097 1 P P2 1 0.0000 0.0000 0.9269 1 P P3 1 0.5000 0.5000 0.3058 1 ]
NOMAD	J48TBBhkZhE3KkaECKagfXVBjZS1	V2GaCo	data_[V4Ga2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0229] _cell_length_b [3.9472] _cell_length_c [8.4706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [V2GaCo] _chemical_formula_sum '[V4 Ga2 Co2]' _cell_volume [101.0693] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.2583 1 Ga Ga1 2 0.0000 0.5000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 ]
OQMD	1611993	ErScAu6	data_[Er1Sc1Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.9368] _cell_length_b [6.0359] _cell_length_c [5.0700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ErScAu6] _chemical_formula_sum '[Er1 Sc1 Au6]' _cell_volume [151.0761] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.8404 1 Sc Sc1 1 0.5000 0.5000 0.1532 1 Au Au2 2 0.0000 0.2597 0.3356 1 Au Au3 2 0.5000 0.2538 0.6625 1 Au Au4 1 0.0000 0.5000 0.8432 1 Au Au5 1 0.5000 0.0000 0.1672 1 ]
NOMAD	nAGihPpDjqbUkrj5rxKB_1rSnjTM	CaMn2Pb	data_[Ca2Mn4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.2364] _cell_length_b [4.4669] _cell_length_c [9.1607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaMn2Pb] _chemical_formula_sum '[Ca2 Mn4 Pb2]' _cell_volume [173.3511] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.2495 1 Mn Mn1 2 0.0000 0.0000 0.0052 1 Mn Mn2 2 0.0000 0.5000 0.7504 1 Pb Pb3 2 0.0000 0.0000 0.4949 1 ]
NOMAD	MY9_oMDFaWxHWqr7FpK8pSyhW3eD	Ba2HgBr	data_[Ba4Hg2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.6099] _cell_length_b [4.1980] _cell_length_c [13.2759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ba2HgBr] _chemical_formula_sum '[Ba4 Hg2 Br2]' _cell_volume [312.6517] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.7475 1 Ba Ba1 2 0.5000 0.0000 0.9966 1 Hg Hg2 2 0.5000 0.0000 0.2623 1 Br Br3 2 0.0000 0.0000 0.4936 1 ]
NOMAD	ksCrYctPp4P5BvjYWFbrnMjEHjuQ	Be2AlHg	data_[Be6Al3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9466] _cell_length_b [2.9466] _cell_length_c [23.5917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Be2AlHg] _chemical_formula_sum '[Be6 Al3 Hg3]' _cell_volume [177.3906] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 6 0.0000 0.0000 0.2531 1 Al Al1 3 0.0000 0.0000 0.0000 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 ]
NOMAD	ooPP_hecOhrBHrX0iG5F95YnEjdR	La2ReP	data_[La8Re4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2671] _cell_length_b [7.2671] _cell_length_c [7.2671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2ReP] _chemical_formula_sum '[La8 Re4 P4]' _cell_volume [383.7795] _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 8 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.5000 1 P P2 4 0.0000 0.0000 0.0000 1 ]
MP	mp-541806	Rb4Nb11O30	data_[Rb12Nb33O90] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.6147] _cell_length_b [7.6147] _cell_length_c [44.1504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4Nb11O30] _chemical_formula_sum '[Rb12 Nb33 O90]' _cell_volume [2217.0080] _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 [ Rb Rb0 6 0.0000 0.0000 0.2673 1 Rb Rb1 6 0.0000 0.0000 0.4523 1 Nb Nb2 18 0.0001 0.5000 0.6959 1 Nb Nb3 9 0.0000 0.5000 0.5000 1 Nb Nb4 6 0.0000 0.0000 0.1001 1 O O5 18 0.0489 0.5244 0.6473 1 O O6 18 0.0846 0.5423 0.5440 1 O O7 18 0.0857 0.5429 0.7360 1 O O8 18 0.0858 0.5429 0.8413 1 O O9 18 0.1010 0.5505 0.0311 1 ]
OQMD	432053	Na2BiO4	data_[Na16Bi8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.3692] _cell_length_b [9.3692] _cell_length_c [9.3692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Na2BiO4] _chemical_formula_sum '[Na16 Bi8 O32]' _cell_volume [822.4464] _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 [ Na Na0 16 0.1250 0.1250 0.1250 1 Bi Bi1 8 0.0000 0.0000 0.5000 1 O O2 32 0.1243 0.1243 0.3757 1 ]
OQMD	1531563	Pr(Hg3I)2	data_[Pr1Hg6I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.0122] _cell_length_b [9.0122] _cell_length_c [3.9852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pr(Hg3I)2] _chemical_formula_sum '[Pr1 Hg6 I2]' _cell_volume [280.3173] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.5000 1 Hg Hg1 3 0.0000 0.2823 0.0000 1 Hg Hg2 3 0.0000 0.6483 0.5000 1 I I3 2 0.3333 0.6667 0.0000 1 ]
MP	mp-779101	LiFePCO7	data_[Li2Fe2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.2029] _cell_length_b [6.4301] _cell_length_c [8.4552] _cell_angle_alpha [90.0000] _cell_angle_beta [95.8678] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiFePCO7] _chemical_formula_sum '[Li2 Fe2 P2 C2 O14]' _cell_volume [281.3935] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.2282 0.2500 0.1115 1 Fe Fe1 2 0.1994 0.7500 0.3341 1 P P2 2 0.2651 0.2500 0.4236 1 C C3 2 0.2975 0.7500 0.0441 1 O O4 4 0.1995 0.0625 0.3105 1 O O5 2 0.0565 0.7500 0.0690 1 O O6 2 0.1174 0.2500 0.5719 1 O O7 2 0.3853 0.7500 0.9105 1 O O8 2 0.4434 0.7500 0.5188 1 O O9 2 0.4607 0.7500 0.1723 1 ]
NOMAD	rJaVRPYPmlE8rTCNP0T7rJykVicu	CdMo2Br	data_[Cd3Mo6Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9897] _cell_length_b [2.9897] _cell_length_c [27.4589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdMo2Br] _chemical_formula_sum '[Cd3 Mo6 Br3]' _cell_volume [212.5516] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 3 -0.0000 -0.0000 0.5000 1 Mo Mo1 6 0.0000 0.0000 0.2553 1 Br Br2 3 0.0000 0.0000 0.0000 1 ]
NOMAD	PVpncDp7NvGLapgUYh429a5kuv-y	ZrTc2Ir	data_[Zr1Tc2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9913] _cell_length_b [2.9913] _cell_length_c [7.3529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrTc2Ir] _chemical_formula_sum '[Zr1 Tc2 Ir1]' _cell_volume [65.7936] _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 0.5004 1 Tc Tc1 1 0.0000 0.0000 0.0180 1 Tc Tc2 1 0.5000 0.5000 0.2156 1 Ir Ir3 1 0.5000 0.5000 0.7660 1 ]
NOMAD	CWIhzPJdWDj5b-yhHYMK8ZSsEtok	NaTiPtW	data_[Na4Ti4Pt4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4137] _cell_length_b [6.4137] _cell_length_c [6.4137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaTiPtW] _chemical_formula_sum '[Na4 Ti4 Pt4 W4]' _cell_volume [263.8340] _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 0.2500 0.2500 0.7500 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 W W3 4 0.0000 0.0000 0.0000 1 ]
NOMAD	Uo2HA-7_orTPrde4kIdW77Rn8VhK	Zn2SnIr	data_[Zn2Sn1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5119] _cell_length_b [3.5119] _cell_length_c [5.4468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Zn2SnIr] _chemical_formula_sum '[Zn2 Sn1 Ir1]' _cell_volume [67.1775] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0250 1 Zn Zn1 1 0.5000 0.5000 0.2415 1 Sn Sn2 1 0.5000 0.5000 0.7319 1 Ir Ir3 1 0.0000 0.0000 0.5016 1 ]
NOMAD	7vFYD98QJirv-RmWuPnI1TJHV45O	Y4AgBi	data_[Y16Ag4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9964] _cell_length_b [8.9964] _cell_length_c [8.9964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y4AgBi] _chemical_formula_sum '[Y16 Ag4 Bi4]' _cell_volume [728.1163] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 16 0.1253 0.1253 0.3747 1 Ag Ag1 4 0.2500 0.2500 0.7500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
NOMAD	4tg0I3apn82jiTEu5AP7OuET1Xux	SiWSe	data_[Si1W1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3733] _cell_length_b [4.3733] _cell_length_c [2.9693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SiWSe] _chemical_formula_sum '[Si1 W1 Se1]' _cell_volume [49.1825] _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 [ Si Si0 1 0.3333 0.6667 0.0000 1 W W1 1 0.6667 0.3333 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 ]
NOMAD	8Kixao9GNGNh56j8MeGMRY6YwM0d	ScTc2Cl	data_[Sc1Tc2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2870] _cell_length_b [3.8079] _cell_length_c [5.5632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ScTc2Cl] _chemical_formula_sum '[Sc1 Tc2 Cl1]' _cell_volume [69.6324] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.5000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 Tc Tc2 1 0.5000 0.5000 0.0000 1 Cl Cl3 1 0.5000 0.0000 0.5000 1 ]
OQMD	1673865	Pr2GdMg3Zn2Cd	data_[Pr4Gd2Mg6Zn4Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7222] _cell_length_b [12.8312] _cell_length_c [7.3833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Pr2GdMg3Zn2Cd] _chemical_formula_sum '[Pr4 Gd2 Mg6 Zn4 Cd2]' _cell_volume [447.3663] _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 0.0000 0.2134 0.2165 1 Gd Gd1 2 0.0000 0.0000 0.5696 1 Mg Mg2 4 0.5000 0.1213 0.8765 1 Mg Mg3 2 0.5000 0.0000 0.2453 1 Zn Zn4 4 0.5000 0.1640 0.5020 1 Cd Cd5 2 0.0000 0.0000 0.9950 1 ]
NOMAD	NHVtYkA6ou00HOy-AotAxoEILBD_	GaGe2Te	data_[Ga1Ge2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1573] _cell_length_b [3.1573] _cell_length_c [9.0616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [GaGe2Te] _chemical_formula_sum '[Ga1 Ge2 Te1]' _cell_volume [90.3330] _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 0.5000 0.5000 0.7860 1 Ge Ge1 1 0.0000 0.0000 0.0037 1 Ge Ge2 1 0.5000 0.5000 0.2013 1 Te Te3 1 0.0000 0.0000 0.5090 1 ]
NOMAD	DcXUeXT3ZLWbrcaxVY_FUkyJaho9	YTi2Zn	data_[Y1Ti2Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1362] _cell_length_b [3.1362] _cell_length_c [8.0537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YTi2Zn] _chemical_formula_sum '[Y1 Ti2 Zn1]' _cell_volume [79.2127] _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 0.5181 1 Ti Ti1 1 0.0000 0.0000 0.9900 1 Ti Ti2 1 0.5000 0.5000 0.2072 1 Zn Zn3 1 0.5000 0.5000 0.7846 1 ]
NOMAD	nnxQJ508Am_GpC-S6GO6GwLQD8sw	BAsW2	data_[B3As3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2346] _cell_length_b [3.2346] _cell_length_c [18.7208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BAsW2] _chemical_formula_sum '[B3 As3 W6]' _cell_volume [169.6290] _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 [ B B0 3 -0.0000 -0.0000 0.5000 1 As As1 3 0.0000 0.0000 0.0000 1 W W2 6 0.0000 0.0000 0.2268 1 ]
OQMD	777330	ScTaCrAs	data_[Sc4Ta4Cr4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3098] _cell_length_b [6.3098] _cell_length_c [6.3098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScTaCrAs] _chemical_formula_sum '[Sc4 Ta4 Cr4 As4]' _cell_volume [251.2167] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.7500 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.2500 0.2500 0.2500 1 As As3 4 0.0000 0.0000 0.0000 1 ]
NOMAD	BSOB11Ng3NxPqVQV9kiO1XqLZegm	NaTc2Pd	data_[Na2Tc4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tc 1.9000 1.3500 0.7417 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.9199] _cell_length_b [4.5853] _cell_length_c [9.7193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [NaTc2Pd] _chemical_formula_sum '[Na2 Tc4 Pd2]' _cell_volume [130.1293] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.4934 1 Tc Tc1 2 0.0000 0.0000 0.9941 1 Tc Tc2 2 0.0000 0.5000 0.7764 1 Pd Pd3 2 0.0000 0.5000 0.2361 1 ]
NOMAD	ayRJn7_r8Bi4LTVM-xioIwMqMZ_M	KSnIr2	data_[K2Sn2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3100] _cell_length_b [2.9251] _cell_length_c [7.1194] _cell_angle_alpha [90.0000] _cell_angle_beta [125.3022] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KSnIr2] _chemical_formula_sum '[K2 Sn2 Ir4]' _cell_volume [209.2125] _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 Sn Sn1 2 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.1996 0.5000 0.5800 1 ]
NOMAD	sJeaU3OyWVN_zUi2anS-2aYgp5f2	LiScTaCd	data_[Li4Sc4Ta4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7428] _cell_length_b [6.7428] _cell_length_c [6.7428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiScTaCd] _chemical_formula_sum '[Li4 Sc4 Ta4 Cd4]' _cell_volume [306.5618] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Ta Ta2 4 0.0000 0.0000 0.0000 1 Cd Cd3 4 0.2500 0.2500 0.2500 1 ]
NOMAD	fVKwWxzbhKtWBCvty0G7WpKOXOJS	BeNb2Tl	data_[Be2Nb4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9869] _cell_length_b [3.9869] _cell_length_c [8.8088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeNb2Tl] _chemical_formula_sum '[Be2 Nb4 Tl2]' _cell_volume [140.0163] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.2500 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Nb Nb2 2 0.0000 0.5000 0.7500 1 Tl Tl3 2 0.0000 0.0000 0.5000 1 ]
OQMD	702247	LiTiFeGe	data_[Li4Ti4Fe4Ge4] 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 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8397] _cell_length_b [5.8397] _cell_length_c [5.8397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTiFeGe] _chemical_formula_sum '[Li4 Ti4 Fe4 Ge4]' _cell_volume [199.1464] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.2500 0.2500 0.7500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
OQMD	1199731	TiAgGe	data_[Ti4Ag4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5636] _cell_length_b [3.8878] _cell_length_c [7.9645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TiAgGe] _chemical_formula_sum '[Ti4 Ag4 Ge4]' _cell_volume [203.2382] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0393 0.2500 0.3371 1 Ag Ag1 4 0.1431 0.2500 0.9456 1 Ge Ge2 4 0.2399 0.2500 0.6398 1 ]
NOMAD	ozOORuIRBA_FD0IkO82KFFHQ_K8E	TcSb4Mo	data_[Tc4Sb16Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4324] _cell_length_b [8.4324] _cell_length_c [8.4324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TcSb4Mo] _chemical_formula_sum '[Tc4 Sb16 Mo4]' _cell_volume [599.5818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.2500 0.2500 0.7500 1 Sb Sb1 16 0.1250 0.1250 0.3750 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
OQMD	522076	ScGa2Ag	data_[Sc4Ga8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5907] _cell_length_b [6.5907] _cell_length_c [6.5907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScGa2Ag] _chemical_formula_sum '[Sc4 Ga8 Ag4]' _cell_volume [286.2826] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
OQMD	1743243	TlH2Br	data_[Tl6H12Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8606] _cell_length_b [3.8606] _cell_length_c [32.4628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlH2Br] _chemical_formula_sum '[Tl6 H12 Br6]' _cell_volume [419.0081] _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 [ Tl Tl0 6 0.0000 0.0000 0.1076 1 H H1 6 0.0000 0.0000 0.1626 1 H H2 6 0.0000 0.0000 0.4486 1 Br Br3 6 0.0000 0.0000 0.2852 1 ]
NOMAD	4ZhBhWZk7q_0tO43je4gKRuGK-JG	Cr2CdP	data_[Cr8Cd4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5201] _cell_length_b [6.5201] _cell_length_c [6.5201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cr2CdP] _chemical_formula_sum '[Cr8 Cd4 P4]' _cell_volume [277.1786] _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 0.0000 1 Cr Cr1 4 0.2500 0.2500 0.7500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 P P3 4 0.2500 0.2500 0.2500 1 ]
NOMAD	F9cv5IyQzITuOFwnff27ZWkNAvf8	Fe4BiBr	data_[Fe16Bi4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3467] _cell_length_b [7.3467] _cell_length_c [7.3467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Fe4BiBr] _chemical_formula_sum '[Fe16 Bi4 Br4]' _cell_volume [396.5279] _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 [ Fe Fe0 16 0.1244 0.3756 0.1244 1 Bi Bi1 4 0.2500 0.2500 0.7500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
NOMAD	UoRxvwcQH-xpYFX9D0LSSX-f0f3x	Li16AlP(Se5Br)2	data_[Li32Al2P2Se20Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [10.8324] _cell_length_b [10.9441] _cell_length_c [11.2126] _cell_angle_alpha [87.5466] _cell_angle_beta [88.3475] _cell_angle_gamma [85.8638] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li16AlP(Se5Br)2] _chemical_formula_sum '[Li32 Al2 P2 Se20 Br4]' _cell_volume [1324.1570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0098 0.2625 0.2607 1 Li Li1 1 0.0156 0.7844 0.7929 1 Li Li2 1 0.1398 0.8937 0.1723 1 Li Li3 1 0.1486 0.6893 0.5379 1 Li Li4 1 0.1726 0.5057 0.2908 1 Li Li5 1 0.1822 0.2929 0.4872 1 Li Li6 1 0.2343 0.7671 0.9720 1 Li Li7 1 0.2412 0.2331 0.0151 1 Li Li8 1 0.2510 0.9952 0.7524 1 Li Li9 1 0.2580 0.5009 0.7585 1 Li Li10 1 0.3038 0.0311 0.3005 1 Li Li11 1 0.3327 0.6533 0.1712 1 Li Li12 1 0.3399 0.8195 0.5352 1 Li Li13 1 0.4324 0.2339 0.4133 1 Li Li14 1 0.4711 0.3345 0.1742 1 Li Li15 1 0.4967 0.7928 0.3148 1 Li Li16 1 0.5048 0.7495 0.7931 1 Li Li17 1 0.5163 0.2433 0.7404 1 Li Li18 1 0.5858 0.7350 0.0805 1 Li Li19 1 0.6864 0.9936 0.3022 1 Li Li20 1 0.7080 0.2621 0.9690 1 Li Li21 1 0.7088 0.7823 0.4980 1 Li Li22 1 0.7120 0.4873 0.8014 1 Li Li23 1 0.7397 0.2571 0.5101 1 Li Li24 1 0.7414 0.0033 0.7544 1 Li Li25 1 0.7424 0.5170 0.2426 1 Li Li26 1 0.8463 0.1170 0.1407 1 Li Li27 1 0.8613 0.7709 0.0516 1 Li Li28 1 0.8624 0.6364 0.6536 1 Li Li29 1 0.9661 0.7563 0.3131 1 Li Li30 1 0.9674 0.3348 0.6713 1 Li Li31 1 0.9758 0.1547 0.8294 1 Al Al32 1 0.5126 0.0047 0.0040 1 Al Al33 1 0.9978 0.0064 0.5060 1 P P34 1 0.0140 0.4693 0.9970 1 P P35 1 0.4942 0.4935 0.5011 1 Se Se36 1 0.1005 0.6786 0.1422 1 Se Se37 1 0.1014 0.1346 0.6310 1 Se Se38 1 0.1039 0.3436 0.8544 1 Se Se39 1 0.1461 0.8830 0.3965 1 Se Se40 1 0.2463 0.2688 0.2593 1 Se Se41 1 0.2530 0.7500 0.7457 1 Se Se42 1 0.3499 0.6274 0.3981 1 Se Se43 1 0.3645 0.3545 0.6014 1 Se Se44 1 0.3768 0.8787 0.1289 1 Se Se45 1 0.3830 0.1209 0.8703 1 Se Se46 1 0.6012 0.3713 0.3568 1 Se Se47 1 0.6093 0.1383 0.1313 1 Se Se48 1 0.6363 0.6374 0.6504 1 Se Se49 1 0.6561 0.8635 0.9107 1 Se Se50 1 0.7310 0.7539 0.2664 1 Se Se51 1 0.7525 0.2491 0.7465 1 Se Se52 1 0.8627 0.3589 0.0994 1 Se Se53 1 0.8653 0.1217 0.3688 1 Se Se54 1 0.8778 0.8664 0.6218 1 Se Se55 1 0.8868 0.6067 0.8853 1 Br Br56 1 0.0113 0.5045 0.4987 1 Br Br57 1 0.4837 0.5313 0.0298 1 Br Br58 1 0.4909 0.9848 0.4582 1 Br Br59 1 0.9940 0.9903 0.9993 1 ]

NOMAD

zPRqkzQ27YFJle-rnFs8wliQUE-5

TaHg2Ir

data_[Ta1Hg2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0607] _cell_length_b [5.0517] _cell_length_c [4.8827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2717] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TaHg2Ir] _chemical_formula_sum '[Ta1 Hg2 Ir1]' _cell_volume [75.4936] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.0000 1 Hg Hg1 2 0.2328 0.0000 0.2505 1 Ir Ir2 1 0.0000 0.5000 0.5000 1 ]

NOMAD

dDPfIVAKwGCXaeaFHcZa_Dr7qqJ1

KHfIn2

data_[K3Hf3In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3248] _cell_length_b [3.3248] _cell_length_c [33.5134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KHfIn2] _chemical_formula_sum '[K3 Hf3 In6]' _cell_volume [320.8346] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 -0.0000 0.5000 1 Hf Hf1 3 0.0000 0.0000 0.0000 1 In In2 6 0.0000 0.0000 0.2582 1 ]

OQMD

1508637

Zr3Ti3CoSe2

data_[Zr3Ti3Co1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.1884] _cell_length_b [7.1884] _cell_length_c [3.4997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Zr3Ti3CoSe2] _chemical_formula_sum '[Zr3 Ti3 Co1 Se2]' _cell_volume [156.6086] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.5886 0.0000 1 Ti Ti1 3 0.0000 0.2376 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Se Se3 2 0.3333 0.6667 0.5000 1 ]

NOMAD

lKUI9-A-UgjTVLqtWNo9q1JAUF50

MnHgB2

data_[Mn2Hg2B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3000] _cell_length_b [7.1477] _cell_length_c [3.1195] _cell_angle_alpha [90.0000] _cell_angle_beta [114.8191] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MnHgB2] _chemical_formula_sum '[Mn2 Hg2 B4]' _cell_volume [107.2600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 B B2 4 0.2500 0.2500 0.0000 1 ]

NOMAD

1uq2SW9BYScFTmDQT7b4IeSEYS2O

HgGeBi2

data_[Hg1Ge1Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.5088] _cell_length_b [4.2514] _cell_length_c [7.6587] _cell_angle_alpha [90.0000] _cell_angle_beta [93.3278] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [HgGeBi2] _chemical_formula_sum '[Hg1 Ge1 Bi2]' _cell_volume [114.0543] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.5000 0.5000 0.5000 1 Ge Ge1 1 0.5000 0.5000 0.0000 1 Bi Bi2 2 0.0124 0.0000 0.2095 1 ]

OQMD

437678

Er2TiRu

data_[Er8Ti4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ti 1.5400 1.4000 0.8517 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9281] _cell_length_b [6.9281] _cell_length_c [6.9281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Er2TiRu] _chemical_formula_sum '[Er8 Ti4 Ru4]' _cell_volume [332.5326] _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 [ Er Er0 8 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]

OQMD

490188

CsCe2Bi

data_[Cs4Ce8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1872] _cell_length_b [8.1872] _cell_length_c [8.1872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsCe2Bi] _chemical_formula_sum '[Cs4 Ce8 Bi4]' _cell_volume [548.7973] _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 0.0000 0.0000 0.0000 1 Ce Ce1 8 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]

NOMAD

6lmgWMlzMLEGkT1epcAZamqBJuJR

CrReMo2

data_[Cr2Re2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9044] _cell_length_b [3.9044] _cell_length_c [7.8040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CrReMo2] _chemical_formula_sum '[Cr2 Re2 Mo4]' _cell_volume [118.9686] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.5000 0.2500 1 Re Re1 2 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 Mo Mo3 2 0.0000 0.5000 0.7500 1 ]

NOMAD

LYFlyjGVCbtpU0K9fSGlstIJZqN-

Ga2MoAs

data_[Ga4Mo2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3992] _cell_length_b [4.5877] _cell_length_c [8.3177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ga2MoAs] _chemical_formula_sum '[Ga4 Mo2 As2]' _cell_volume [129.7097] _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 [ Ga Ga0 2 0.0000 0.0000 0.0019 1 Ga Ga1 2 0.0000 0.5000 0.7464 1 Mo Mo2 2 0.0000 0.0000 0.5038 1 As As3 2 0.0000 0.5000 0.2479 1 ]

OQMD

579778

SiSnPd

data_[Si4Sn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2042] _cell_length_b [6.2042] _cell_length_c [6.2042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SiSnPd] _chemical_formula_sum '[Si4 Sn4 Pd4]' _cell_volume [238.8113] _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 [ Si Si0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 ]

OQMD

1714471

NaIn2AgF6

data_[Na4In8Ag4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3721] _cell_length_b [8.3721] _cell_length_c [8.3721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaIn2AgF6] _chemical_formula_sum '[Na4 In8 Ag4 F24]' _cell_volume [586.8093] _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 0.5000 1 In In1 8 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 F F3 24 0.0000 0.0000 0.2512 1 ]

OQMD

1494039

Sr2HoAl7Ag2

data_[Sr6Ho3Al21Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6786] _cell_length_b [5.6786] _cell_length_c [27.1766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2HoAl7Ag2] _chemical_formula_sum '[Sr6 Ho3 Al21 Ag6]' _cell_volume [758.9477] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 6 0.0000 0.0000 0.1425 1 Ho Ho1 3 0.0000 0.0000 0.0000 1 Al Al2 18 0.0054 0.5027 0.9202 1 Al Al3 3 -0.0000 -0.0000 0.5000 1 Ag Ag4 6 0.0000 0.0000 0.3357 1 ]

NOMAD

64w4ymzayKTYpOmmk58Na-6QiCaD

K2TlZn

data_[K4Tl2Zn2] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.9606] _cell_length_b [4.9954] _cell_length_c [13.0695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [K2TlZn] _chemical_formula_sum '[K4 Tl2 Zn2]' _cell_volume [323.8594] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0998 1 K K1 2 0.5000 0.0000 0.4037 1 Tl Tl2 2 0.0000 0.0000 0.8037 1 Zn Zn3 2 0.5000 0.0000 0.7041 1 ]

NOMAD

w43wQ7v9GNcbJ5hiNTYiPyg1EUus

Sc2ZnMo

data_[Sc2Zn1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0428] _cell_length_b [4.0357] _cell_length_c [6.0733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sc2ZnMo] _chemical_formula_sum '[Sc2 Zn1 Mo1]' _cell_volume [74.5785] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.9712 1 Sc Sc1 1 0.5000 0.5000 0.2734 1 Zn Zn2 1 0.0000 0.0000 0.5087 1 Mo Mo3 1 0.5000 0.5000 0.7467 1 ]

OQMD

830715

CaYbPb

data_[Ca4Yb4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Yb 1.1000 1.7500 1.0840 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4174] _cell_length_b [7.4174] _cell_length_c [7.4174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaYbPb] _chemical_formula_sum '[Ca4 Yb4 Pb4]' _cell_volume [408.0895] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Yb Yb1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]

MP

mp-8093

Ba2Cd

data_[Ba4Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3159] _cell_length_b [4.3159] _cell_length_c [15.3225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2Cd] _chemical_formula_sum '[Ba4 Cd2]' _cell_volume [285.4093] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3673 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 ]

NOMAD

6CIxSrwifEc0d0CBd2_Xu7iGfMCr

Zn2ReHg

data_[Zn2Re1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7826] _cell_length_b [4.0630] _cell_length_c [5.8659] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0138] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Zn2ReHg] _chemical_formula_sum '[Zn2 Re1 Hg1]' _cell_volume [66.1563] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0375 0.0000 0.7129 1 Re Re1 1 0.5000 0.5000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.0000 1 ]

NOMAD

6XixNWZbj7oBVAm3t5jODX87_L_1

YMoPt2

data_[Y1Mo1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4268] _cell_length_b [3.4268] _cell_length_c [6.3843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YMoPt2] _chemical_formula_sum '[Y1 Mo1 Pt2]' _cell_volume [74.9718] _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 0.4832 1 Mo Mo1 1 0.5000 0.5000 0.8039 1 Pt Pt2 1 0.0000 0.0000 0.9833 1 Pt Pt3 1 0.5000 0.5000 0.2296 1 ]

NOMAD

FXSi3aWcyjHTnOzDK7USxXUX7dgO

FeNi2Se

data_[Fe2Ni4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.2703] _cell_length_b [2.9428] _cell_length_c [4.2514] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9604] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [FeNi2Se] _chemical_formula_sum '[Fe2 Ni4 Se2]' _cell_volume [101.5830] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.2469 0.5000 0.7412 1 Se Se2 2 0.0000 0.5000 0.0000 1 ]

NOMAD

jOJ9_J5cXS-7AQTJC0onENmHH3ZC

Ba4TiNb

data_[Ba16Ti4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.9577] _cell_length_b [9.9577] _cell_length_c [9.9577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ba4TiNb] _chemical_formula_sum '[Ba16 Ti4 Nb4]' _cell_volume [987.3701] _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 16 0.1248 0.3752 0.1248 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.2500 0.2500 0.7500 1 ]

OQMD

1756012

VCrP2O7

data_[V2Cr2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.6379] _cell_length_b [8.4480] _cell_length_c [4.5084] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8683] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [VCrP2O7] _chemical_formula_sum '[V2 Cr2 P4 O14]' _cell_volume [245.4514] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.8921 0.0000 1 Cr Cr1 2 0.0000 0.5123 0.0000 1 P P2 4 0.2126 0.2136 0.4099 1 O O3 4 0.1280 0.7013 0.2814 1 O O4 4 0.2054 0.0623 0.2334 1 O O5 4 0.2391 0.3623 0.2247 1 O O6 2 0.0000 0.2499 0.5000 1 ]

NOMAD

zfyZqqUdm4c6DEVGHLaleXidOjRw

CaSn2Pb

data_[Ca2Sn4Pb2] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.5013] _cell_length_b [5.0562] _cell_length_c [10.1751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaSn2Pb] _chemical_formula_sum '[Ca2 Sn4 Pb2]' _cell_volume [231.5800] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5082 1 Sn Sn1 2 0.0000 0.0000 0.9839 1 Sn Sn2 2 0.0000 0.5000 0.2564 1 Pb Pb3 2 0.0000 0.5000 0.7514 1 ]

NOMAD

C9zgZ5rtCG4DI-ZB_yFozRvK97zb

CoReB

data_[Co1Re1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.0237] _cell_length_b [3.0237] _cell_length_c [4.1862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CoReB] _chemical_formula_sum '[Co1 Re1 B1]' _cell_volume [33.1469] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.6667 0.3333 0.2303 1 Re Re1 1 0.3333 0.6667 0.7311 1 B B2 1 0.0000 0.0000 0.0385 1 ]

NOMAD

bSdA1vp211QBgX-85X6LqmhyhrKp

BaCu2Au

data_[Ba2Cu4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.3883] _cell_length_b [6.0005] _cell_length_c [7.7317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BaCu2Au] _chemical_formula_sum '[Ba2 Cu4 Au2]' _cell_volume [203.5930] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7449 1 Cu Cu1 2 0.0000 0.0000 0.9145 1 Cu Cu2 2 0.0000 0.5000 0.2667 1 Au Au3 2 0.0000 0.0000 0.5738 1 ]

NOMAD

3YIZq4OTGEbyMBMpnwnoualddPt8

La2MgPd

data_[La4Mg2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2605] _cell_length_b [7.8422] _cell_length_c [3.8103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La2MgPd] _chemical_formula_sum '[La4 Mg2 Pd2]' _cell_volume [216.9525] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.0000 1 Mg Mg1 2 0.0000 0.5000 0.5000 1 Pd Pd2 2 0.0000 0.0000 0.5000 1 ]

NOMAD

RyvKZUZos3InWJUhgqDtrIQBcP9n

YHfCr2

data_[Y1Hf1Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7444] _cell_length_b [4.7444] _cell_length_c [3.3835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YHfCr2] _chemical_formula_sum '[Y1 Hf1 Cr2]' _cell_volume [76.1609] _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 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 Cr Cr2 2 0.0000 0.5000 0.0000 1 ]

NOMAD

kGqg0aNHoLkCIzW-0sUkdqr3HhTd

SnB2Te

data_[Sn1B2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4216] _cell_length_b [3.4528] _cell_length_c [6.1188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SnB2Te] _chemical_formula_sum '[Sn1 B2 Te1]' _cell_volume [72.2896] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.5000 0.5000 0.0000 1 B B1 1 0.0000 0.0000 0.0000 1 B B2 1 0.0000 0.5000 0.5000 1 Te Te3 1 0.5000 0.0000 0.5000 1 ]

NOMAD

HAnNgfetZSwZ7JDaNvD7zJHLy-bt

GeSbW2

data_[Ge2Sb2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3236] _cell_length_b [4.9674] _cell_length_c [8.5473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [GeSbW2] _chemical_formula_sum '[Ge2 Sb2 W4]' _cell_volume [141.1161] _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 [ Ge Ge0 2 0.0000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 W W2 4 0.0000 0.0000 0.2276 1 ]

NOMAD

8YE0H8HGoPpKGYjP4mPrngT3BWV1

KCoSnW

data_[K4Co4Sn4W4] 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 Sn 1.9600 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6534] _cell_length_b [6.6534] _cell_length_c [6.6534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KCoSnW] _chemical_formula_sum '[K4 Co4 Sn4 W4]' _cell_volume [294.5248] _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 0.7500 1 Co Co1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 W W3 4 0.0000 0.0000 0.0000 1 ]

NOMAD

u-kaIogP75-paPDUjLMKPsRMSv5S

YGa2Fe

data_[Y1Ga2Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1864] _cell_length_b [3.1864] _cell_length_c [6.9389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YGa2Fe] _chemical_formula_sum '[Y1 Ga2 Fe1]' _cell_volume [70.4514] _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 0.5323 1 Ga Ga1 1 0.0000 0.0000 0.9581 1 Ga Ga2 1 0.5000 0.5000 0.2010 1 Fe Fe3 1 0.5000 0.5000 0.8086 1 ]

MP

mp-1214939

Al2(FeO3)3

data_[Al8Fe12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3985] _cell_length_b [9.5681] _cell_length_c [15.0779] _cell_angle_alpha [90.0000] _cell_angle_beta [92.2339] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Al2(FeO3)3] _chemical_formula_sum '[Al8 Fe12 O36]' _cell_volume [778.2294] _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 8 0.1695 0.1638 0.1916 1 Fe Fe1 4 0.0000 0.3333 0.5000 1 Fe Fe2 4 0.0000 0.3389 0.0000 1 Fe Fe3 2 0.0000 0.0000 0.0000 1 Fe Fe4 2 0.0000 0.0000 0.5000 1 O O5 8 0.0755 0.2508 0.7675 1 O O6 8 0.1700 0.1678 0.0690 1 O O7 8 0.1733 0.1666 0.4410 1 O O8 4 0.1703 0.0000 0.2340 1 O O9 4 0.1733 0.5000 0.4409 1 O O10 4 0.1871 0.5000 0.0601 1 ]

NOMAD

-Zi56G15mYvKwIjF7M4GqAVXObli

ReOs2Br

data_[Re2Os4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8965] _cell_length_b [4.6278] _cell_length_c [9.1533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ReOs2Br] _chemical_formula_sum '[Re2 Os4 Br2]' _cell_volume [122.6963] _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 [ Re Re0 2 0.0000 0.5000 0.0000 1 Os Os1 4 0.0000 0.0000 0.2403 1 Br Br2 2 0.0000 0.5000 0.5000 1 ]

NOMAD

afan_O4BWkEN0RxtMS1kstwl2bvd

CrWCl2

data_[Cr2W2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.0704] _cell_length_b [3.4479] _cell_length_c [15.3155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CrWCl2] _chemical_formula_sum '[Cr2 W2 Cl4]' _cell_volume [162.1333] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.9259 1 W W1 2 0.5000 0.0000 0.3449 1 Cl Cl2 2 0.0000 0.0000 0.2217 1 Cl Cl3 2 0.5000 0.0000 0.5118 1 ]

NOMAD

X1N60vv3B3dvqMN9QQK97KoZt5fs

NiBPb2

data_[Ni2B2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7450] _cell_length_b [3.7450] _cell_length_c [11.3916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NiBPb2] _chemical_formula_sum '[Ni2 B2 Pb4]' _cell_volume [159.7697] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.5000 0.2500 1 B B1 2 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 Pb Pb3 2 0.0000 0.5000 0.7500 1 ]

NOMAD

XBi1MFPnOIzOdmir7uUC_y7JScI3

Hf3B5

data_[Hf6B10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.5903] _cell_length_b [8.0280] _cell_length_c [3.5886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Hf3B5] _chemical_formula_sum '[Hf6 B10]' _cell_volume [189.8650] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.2039 0.5000 1 Hf Hf1 2 0.0000 0.5000 0.0000 1 B B2 4 0.2305 0.5000 0.5000 1 B B3 4 0.2500 0.2500 0.0000 1 B B4 2 0.0000 0.0000 0.0000 1 ]

OQMD

893758

SbIrW

data_[Sb4Ir4W4] 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 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1927] _cell_length_b [6.1927] _cell_length_c [6.1927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SbIrW] _chemical_formula_sum '[Sb4 Ir4 W4]' _cell_volume [237.4901] _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 Ir Ir1 4 0.0000 0.0000 0.0000 1 W W2 4 0.2500 0.2500 0.2500 1 ]

NOMAD

WwJ3AhADTeDqLznAI8xyHlBBa-V1

Sc2BAs

data_[Sc2B1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1345] _cell_length_b [3.1345] _cell_length_c [6.9835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sc2BAs] _chemical_formula_sum '[Sc2 B1 As1]' _cell_volume [68.6142] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.9402 1 Sc Sc1 1 0.5000 0.5000 0.3027 1 B B2 1 0.5000 0.5000 0.6894 1 As As3 1 0.0000 0.0000 0.5677 1 ]

NOMAD

ETwcTKXw2HiHSWP66HHPFt97AXGO

SrZr2W

data_[Sr4Zr8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2070] _cell_length_b [7.2070] _cell_length_c [7.2070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrZr2W] _chemical_formula_sum '[Sr4 Zr8 W4]' _cell_volume [374.3384] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Zr Zr2 4 0.2500 0.2500 0.7500 1 W W3 4 0.2500 0.2500 0.2500 1 ]

NOMAD

Plv8W-BM9cp8ywVNxMr_vTeh43ZR

Fe3C

data_[Fe6C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.3120] _cell_length_b [4.3120] _cell_length_c [4.3120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Fe3C] _chemical_formula_sum '[Fe6 C2]' _cell_volume [80.1773] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 6 0.0000 0.2500 0.5000 1 C C1 2 0.0000 0.0000 0.0000 1 ]

OQMD

427080

Zr3Fe2

data_[Zr18Fe12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.1533] _cell_length_b [6.1533] _cell_length_c [17.3419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Zr3Fe2] _chemical_formula_sum '[Zr18 Fe12]' _cell_volume [568.6519] _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 [ Zr Zr0 18 0.0000 0.3690 0.7500 1 Fe Fe1 12 0.0000 0.0000 0.1784 1 ]

NOMAD

dVdu2BoFDooZLrNKc7UQmwh6UvFS

MnCo2Te

data_[Mn2Co4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.2108] _cell_length_b [4.5601] _cell_length_c [5.8845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [MnCo2Te] _chemical_formula_sum '[Mn2 Co4 Te2]' _cell_volume [112.9915] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.5000 1 Co Co1 4 0.0000 0.0000 0.2665 1 Te Te2 2 0.0000 0.5000 0.0000 1 ]

OQMD

401805

Ac2NiTe

data_[Ac8Ni4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8402] _cell_length_b [7.8402] _cell_length_c [7.8402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ac2NiTe] _chemical_formula_sum '[Ac8 Ni4 Te4]' _cell_volume [481.9235] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]

NOMAD

l_HAZHha9v3IzClk-5qEX-D28-lP

CoSb2Pt

data_[Co2Sb4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9718] _cell_length_b [3.9718] _cell_length_c [9.4760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CoSb2Pt] _chemical_formula_sum '[Co2 Sb4 Pt2]' _cell_volume [149.4877] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.5000 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.7500 1 Pt Pt3 2 0.0000 0.5000 0.2500 1 ]

NOMAD

6x9OlSMnTGwIlgCYUFmUGVdu1k6Y

GaReTc2

data_[Ga1Re1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.8202] _cell_length_b [4.0072] _cell_length_c [5.2002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [GaReTc2] _chemical_formula_sum '[Ga1 Re1 Tc2]' _cell_volume [58.7682] _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 0.5000 0.5000 0.0000 1 Tc Tc1 2 0.0000 0.0000 0.2412 1 Re Re2 1 0.5000 0.5000 0.5000 1 ]

NOMAD

vUIbqkYBDHttDbg5tA05B_dSOBMf

KHf2Ga

data_[K2Hf4Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.7289] _cell_length_b [4.7289] _cell_length_c [9.1832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [KHf2Ga] _chemical_formula_sum '[K2 Hf4 Ga2]' _cell_volume [205.3602] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5000 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 Hf Hf2 2 0.0000 0.5000 0.7500 1 Ga Ga3 2 0.0000 0.5000 0.2500 1 ]

NOMAD

e9UUE1EIS76xJU0mo_CtLkOlsh0p

BeV2Ru

data_[Be2V4Ru2] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.5344] _cell_length_b [3.5344] _cell_length_c [8.0100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeV2Ru] _chemical_formula_sum '[Be2 V4 Ru2]' _cell_volume [100.0591] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.5000 1 V V1 2 0.0000 0.0000 0.0000 1 V V2 2 0.0000 0.5000 0.7500 1 Ru Ru3 2 0.0000 0.5000 0.2500 1 ]

NOMAD

fjdNCsF7o9xaAxPXXNS7RT1L01Wh

Ca2CdAs

data_[Ca4Cd2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3645] _cell_length_b [4.3721] _cell_length_c [11.3627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ca2CdAs] _chemical_formula_sum '[Ca4 Cd2 As2]' _cell_volume [216.8214] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0171 1 Ca Ca1 2 0.5000 0.0000 0.7391 1 Cd Cd2 2 0.5000 0.0000 0.4550 1 As As3 2 0.0000 0.0000 0.2888 1 ]

NOMAD

w9djg0V3Co3ZGxBHKFOsyN5MISam

Cr2SnPd

data_[Cr2Sn1Pd1] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8366] _cell_length_b [2.8366] _cell_length_c [7.4176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cr2SnPd] _chemical_formula_sum '[Cr2 Sn1 Pd1]' _cell_volume [59.6832] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.2387 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.0000 1 ]

OQMD

382371

Yb2NpZn

data_[Yb8Np4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Np 1.3600 1.7500 1.0000 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4839] _cell_length_b [7.4839] _cell_length_c [7.4839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Yb2NpZn] _chemical_formula_sum '[Yb8 Np4 Zn4]' _cell_volume [419.1660] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 8 0.2500 0.2500 0.2500 1 Np Np1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]

NOMAD

t4t4GgRQpoxLnnoir4a7q4zT07sP

Ba2NaCr

data_[Ba2Na1Cr1] 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 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.9498] _cell_length_b [3.9897] _cell_length_c [9.4925] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5992] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ba2NaCr] _chemical_formula_sum '[Ba2 Na1 Cr1]' _cell_volume [149.2906] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0183 0.0000 0.7990 1 Na Na1 1 0.5000 0.5000 0.5000 1 Cr Cr2 1 0.5000 0.5000 0.0000 1 ]

NOMAD

7faNyyOIAJxYcs_BVtHL1bcjyrkA

Sr4CdW

data_[Sr16Cd4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.7243] _cell_length_b [9.7243] _cell_length_c [9.7243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr4CdW] _chemical_formula_sum '[Sr16 Cd4 W4]' _cell_volume [919.5600] _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 16 0.1245 0.1245 0.3755 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 W W2 4 0.2500 0.2500 0.7500 1 ]

NOMAD

QyH3wv3_gewQWdZSZoFxvchkTrSC

TiBiMo4

data_[Ti4Bi4Mo16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5630] _cell_length_b [7.5630] _cell_length_c [7.5630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiBiMo4] _chemical_formula_sum '[Ti4 Bi4 Mo16]' _cell_volume [432.6017] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.2500 0.2500 0.7500 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Mo Mo2 16 0.1250 0.1250 0.3750 1 ]

NOMAD

NIRUCMsr63a4Y7M8IIpEj8is8rN3

KAgPb2

data_[K1Ag1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.6732] _cell_length_b [4.8208] _cell_length_c [7.4133] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5667] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KAgPb2] _chemical_formula_sum '[K1 Ag1 Pb2]' _cell_volume [128.1268] _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 0.5000 0.5000 1 Ag Ag1 1 0.5000 0.5000 0.0000 1 Pb Pb2 2 0.3211 0.0000 0.1866 1 ]

MP

mp-972961

Sc2NiRh

data_[Sc8Ni4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4229] _cell_length_b [6.4229] _cell_length_c [6.4229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2NiRh] _chemical_formula_sum '[Sc8 Ni4 Rh4]' _cell_volume [264.9656] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]

OQMD

1564128

TbSi2RuAu

data_[Tb2Si4Ru2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0956] _cell_length_b [4.0956] _cell_length_c [10.3225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TbSi2RuAu] _chemical_formula_sum '[Tb2 Si4 Ru2 Au2]' _cell_volume [173.1496] _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 0.5000 0.7500 1 Si Si1 4 0.0000 0.5000 0.1366 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 Au Au3 2 0.0000 0.0000 0.5000 1 ]

NOMAD

ZPG0rQRRpXxTqPcpnnxJjld-Xqan

Nb2GaHg

data_[Nb6Ga3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9847] _cell_length_b [2.9847] _cell_length_c [28.7272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nb2GaHg] _chemical_formula_sum '[Nb6 Ga3 Hg3]' _cell_volume [221.6341] _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 [ Nb Nb0 6 0.0000 0.0000 0.2462 1 Ga Ga1 3 -0.0000 -0.0000 0.5000 1 Hg Hg2 3 0.0000 0.0000 0.0000 1 ]

NOMAD

b9v4Pg9az7fjp1_cM4Si_hgBUPms

NaTaBr

data_[Na4Ta4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.3728] _cell_length_b [5.2733] _cell_length_c [14.8273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [NaTaBr] _chemical_formula_sum '[Na4 Ta4 Br4]' _cell_volume [263.7167] _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 0.6627 1 Ta Ta1 4 0.0000 0.0000 0.3470 1 Br Br2 4 0.0000 0.0000 0.9902 1 ]

NOMAD

Wi6oSQKzo0JPlIhDAzmUac4OY53m

VSbPd2

data_[V2Sb2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.1447] _cell_length_b [4.3725] _cell_length_c [7.3939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [VSbPd2] _chemical_formula_sum '[V2 Sb2 Pd4]' _cell_volume [133.9985] _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 [ V V0 2 0.0000 0.5000 0.2313 1 Sb Sb1 2 0.0000 0.0000 0.4964 1 Pd Pd2 2 0.0000 0.0000 0.0212 1 Pd Pd3 2 0.0000 0.5000 0.7511 1 ]

OQMD

1631152

Er3Lu(CS)2

data_[Er3Lu1C2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.6511] _cell_length_b [3.6511] _cell_length_c [12.7030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Er3Lu(CS)2] _chemical_formula_sum '[Er3 Lu1 C2 S2]' _cell_volume [146.6478] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.3957 1 Er Er1 1 0.6667 0.3333 0.6040 1 Er Er2 1 0.6667 0.3333 0.8975 1 Lu Lu3 1 0.0000 0.0000 0.1033 1 C C4 1 0.3333 0.6667 0.0015 1 C C5 1 0.3333 0.6667 0.4997 1 S S6 1 0.0000 0.0000 0.7502 1 S S7 1 0.6667 0.3333 0.2480 1 ]

NOMAD

lDUvwQfKEX4xqscXgRdE9ti1iKp_

NaZrGe2

data_[Na3Zr3Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1643] _cell_length_b [3.1643] _cell_length_c [28.7057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaZrGe2] _chemical_formula_sum '[Na3 Zr3 Ge6]' _cell_volume [248.9099] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.0000 1 Zr Zr1 3 -0.0000 -0.0000 0.5000 1 Ge Ge2 6 0.0000 0.0000 0.2471 1 ]

NOMAD

i_r_DUxmUD2F3EwwcSc0trFGPb0X

CdSb3

data_[Cd2Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.0186] _cell_length_b [6.0186] _cell_length_c [6.0186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [CdSb3] _chemical_formula_sum '[Cd2 Sb6]' _cell_volume [218.0105] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Sb Sb1 6 0.0000 0.2500 0.5000 1 ]

NOMAD

vGOIDURCq3ebGyBphPpbW9oczQnn

Zn2FeRu

data_[Zn4Fe2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2676] _cell_length_b [4.1266] _cell_length_c [8.0452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Zn2FeRu] _chemical_formula_sum '[Zn4 Fe2 Ru2]' _cell_volume [108.4801] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0041 1 Zn Zn1 2 0.0000 0.5000 0.7498 1 Fe Fe2 2 0.0000 0.0000 0.4999 1 Ru Ru3 2 0.0000 0.5000 0.2461 1 ]

OQMD

1373818

Lu2HgAu2

data_[Lu4Hg2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8750] _cell_length_b [7.8750] _cell_length_c [3.6010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Lu2HgAu2] _chemical_formula_sum '[Lu4 Hg2 Au4]' _cell_volume [223.3180] _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 [ Lu Lu0 4 0.1686 0.6686 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.1299 0.3701 0.0000 1 ]

NOMAD

6lgvf2Tp7JHuhxfYIp-yTfiKVWn_

Ba2ZnGa2

data_[Ba4Zn2Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.5625] _cell_length_b [6.5625] _cell_length_c [7.9258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2ZnGa2] _chemical_formula_sum '[Ba4 Zn2 Ga4]' _cell_volume [341.3313] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2500 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.0000 0.3463 1 ]

OQMD

396764

PrTe2Au

data_[Pr4Te8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5754] _cell_length_b [7.5754] _cell_length_c [7.5754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrTe2Au] _chemical_formula_sum '[Pr4 Te8 Au4]' _cell_volume [434.7233] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Te Te1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]

NOMAD

ecqifsd0ReCrHQyzllkCbI6obttl

FeTcP2

data_[Fe1Tc1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7690] _cell_length_b [2.7690] _cell_length_c [7.3351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [FeTcP2] _chemical_formula_sum '[Fe1 Tc1 P2]' _cell_volume [56.2425] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.7576 1 Tc Tc1 1 0.0000 0.0000 0.5097 1 P P2 1 0.0000 0.0000 0.9269 1 P P3 1 0.5000 0.5000 0.3058 1 ]

NOMAD

J48TBBhkZhE3KkaECKagfXVBjZS1

V2GaCo

data_[V4Ga2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0229] _cell_length_b [3.9472] _cell_length_c [8.4706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [V2GaCo] _chemical_formula_sum '[V4 Ga2 Co2]' _cell_volume [101.0693] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.2583 1 Ga Ga1 2 0.0000 0.5000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 ]

OQMD

1611993

ErScAu6

data_[Er1Sc1Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.9368] _cell_length_b [6.0359] _cell_length_c [5.0700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ErScAu6] _chemical_formula_sum '[Er1 Sc1 Au6]' _cell_volume [151.0761] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.8404 1 Sc Sc1 1 0.5000 0.5000 0.1532 1 Au Au2 2 0.0000 0.2597 0.3356 1 Au Au3 2 0.5000 0.2538 0.6625 1 Au Au4 1 0.0000 0.5000 0.8432 1 Au Au5 1 0.5000 0.0000 0.1672 1 ]

NOMAD

nAGihPpDjqbUkrj5rxKB_1rSnjTM

CaMn2Pb

data_[Ca2Mn4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.2364] _cell_length_b [4.4669] _cell_length_c [9.1607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaMn2Pb] _chemical_formula_sum '[Ca2 Mn4 Pb2]' _cell_volume [173.3511] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.2495 1 Mn Mn1 2 0.0000 0.0000 0.0052 1 Mn Mn2 2 0.0000 0.5000 0.7504 1 Pb Pb3 2 0.0000 0.0000 0.4949 1 ]

NOMAD

MY9_oMDFaWxHWqr7FpK8pSyhW3eD

Ba2HgBr

data_[Ba4Hg2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.6099] _cell_length_b [4.1980] _cell_length_c [13.2759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ba2HgBr] _chemical_formula_sum '[Ba4 Hg2 Br2]' _cell_volume [312.6517] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.7475 1 Ba Ba1 2 0.5000 0.0000 0.9966 1 Hg Hg2 2 0.5000 0.0000 0.2623 1 Br Br3 2 0.0000 0.0000 0.4936 1 ]

NOMAD

ksCrYctPp4P5BvjYWFbrnMjEHjuQ

Be2AlHg

data_[Be6Al3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9466] _cell_length_b [2.9466] _cell_length_c [23.5917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Be2AlHg] _chemical_formula_sum '[Be6 Al3 Hg3]' _cell_volume [177.3906] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 6 0.0000 0.0000 0.2531 1 Al Al1 3 0.0000 0.0000 0.0000 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 ]

NOMAD

ooPP_hecOhrBHrX0iG5F95YnEjdR

La2ReP

data_[La8Re4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2671] _cell_length_b [7.2671] _cell_length_c [7.2671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2ReP] _chemical_formula_sum '[La8 Re4 P4]' _cell_volume [383.7795] _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 8 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.5000 1 P P2 4 0.0000 0.0000 0.0000 1 ]

MP

mp-541806

Rb4Nb11O30

data_[Rb12Nb33O90] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.6147] _cell_length_b [7.6147] _cell_length_c [44.1504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4Nb11O30] _chemical_formula_sum '[Rb12 Nb33 O90]' _cell_volume [2217.0080] _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 [ Rb Rb0 6 0.0000 0.0000 0.2673 1 Rb Rb1 6 0.0000 0.0000 0.4523 1 Nb Nb2 18 0.0001 0.5000 0.6959 1 Nb Nb3 9 0.0000 0.5000 0.5000 1 Nb Nb4 6 0.0000 0.0000 0.1001 1 O O5 18 0.0489 0.5244 0.6473 1 O O6 18 0.0846 0.5423 0.5440 1 O O7 18 0.0857 0.5429 0.7360 1 O O8 18 0.0858 0.5429 0.8413 1 O O9 18 0.1010 0.5505 0.0311 1 ]

OQMD

432053

Na2BiO4

data_[Na16Bi8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.3692] _cell_length_b [9.3692] _cell_length_c [9.3692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Na2BiO4] _chemical_formula_sum '[Na16 Bi8 O32]' _cell_volume [822.4464] _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 [ Na Na0 16 0.1250 0.1250 0.1250 1 Bi Bi1 8 0.0000 0.0000 0.5000 1 O O2 32 0.1243 0.1243 0.3757 1 ]

OQMD

1531563

Pr(Hg3I)2

data_[Pr1Hg6I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.0122] _cell_length_b [9.0122] _cell_length_c [3.9852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pr(Hg3I)2] _chemical_formula_sum '[Pr1 Hg6 I2]' _cell_volume [280.3173] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.5000 1 Hg Hg1 3 0.0000 0.2823 0.0000 1 Hg Hg2 3 0.0000 0.6483 0.5000 1 I I3 2 0.3333 0.6667 0.0000 1 ]

MP

mp-779101

LiFePCO7

data_[Li2Fe2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.2029] _cell_length_b [6.4301] _cell_length_c [8.4552] _cell_angle_alpha [90.0000] _cell_angle_beta [95.8678] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiFePCO7] _chemical_formula_sum '[Li2 Fe2 P2 C2 O14]' _cell_volume [281.3935] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.2282 0.2500 0.1115 1 Fe Fe1 2 0.1994 0.7500 0.3341 1 P P2 2 0.2651 0.2500 0.4236 1 C C3 2 0.2975 0.7500 0.0441 1 O O4 4 0.1995 0.0625 0.3105 1 O O5 2 0.0565 0.7500 0.0690 1 O O6 2 0.1174 0.2500 0.5719 1 O O7 2 0.3853 0.7500 0.9105 1 O O8 2 0.4434 0.7500 0.5188 1 O O9 2 0.4607 0.7500 0.1723 1 ]

NOMAD

rJaVRPYPmlE8rTCNP0T7rJykVicu

CdMo2Br

data_[Cd3Mo6Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9897] _cell_length_b [2.9897] _cell_length_c [27.4589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdMo2Br] _chemical_formula_sum '[Cd3 Mo6 Br3]' _cell_volume [212.5516] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 3 -0.0000 -0.0000 0.5000 1 Mo Mo1 6 0.0000 0.0000 0.2553 1 Br Br2 3 0.0000 0.0000 0.0000 1 ]

NOMAD

PVpncDp7NvGLapgUYh429a5kuv-y

ZrTc2Ir

data_[Zr1Tc2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9913] _cell_length_b [2.9913] _cell_length_c [7.3529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrTc2Ir] _chemical_formula_sum '[Zr1 Tc2 Ir1]' _cell_volume [65.7936] _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 0.5004 1 Tc Tc1 1 0.0000 0.0000 0.0180 1 Tc Tc2 1 0.5000 0.5000 0.2156 1 Ir Ir3 1 0.5000 0.5000 0.7660 1 ]

NOMAD

CWIhzPJdWDj5b-yhHYMK8ZSsEtok

NaTiPtW

data_[Na4Ti4Pt4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4137] _cell_length_b [6.4137] _cell_length_c [6.4137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaTiPtW] _chemical_formula_sum '[Na4 Ti4 Pt4 W4]' _cell_volume [263.8340] _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 0.2500 0.2500 0.7500 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 W W3 4 0.0000 0.0000 0.0000 1 ]

NOMAD

Uo2HA-7_orTPrde4kIdW77Rn8VhK

Zn2SnIr

data_[Zn2Sn1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5119] _cell_length_b [3.5119] _cell_length_c [5.4468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Zn2SnIr] _chemical_formula_sum '[Zn2 Sn1 Ir1]' _cell_volume [67.1775] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0250 1 Zn Zn1 1 0.5000 0.5000 0.2415 1 Sn Sn2 1 0.5000 0.5000 0.7319 1 Ir Ir3 1 0.0000 0.0000 0.5016 1 ]

NOMAD

7vFYD98QJirv-RmWuPnI1TJHV45O

Y4AgBi

data_[Y16Ag4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9964] _cell_length_b [8.9964] _cell_length_c [8.9964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y4AgBi] _chemical_formula_sum '[Y16 Ag4 Bi4]' _cell_volume [728.1163] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 16 0.1253 0.1253 0.3747 1 Ag Ag1 4 0.2500 0.2500 0.7500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]

NOMAD

4tg0I3apn82jiTEu5AP7OuET1Xux

SiWSe

data_[Si1W1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3733] _cell_length_b [4.3733] _cell_length_c [2.9693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SiWSe] _chemical_formula_sum '[Si1 W1 Se1]' _cell_volume [49.1825] _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 [ Si Si0 1 0.3333 0.6667 0.0000 1 W W1 1 0.6667 0.3333 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 ]

NOMAD

8Kixao9GNGNh56j8MeGMRY6YwM0d

ScTc2Cl

data_[Sc1Tc2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2870] _cell_length_b [3.8079] _cell_length_c [5.5632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ScTc2Cl] _chemical_formula_sum '[Sc1 Tc2 Cl1]' _cell_volume [69.6324] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.5000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 Tc Tc2 1 0.5000 0.5000 0.0000 1 Cl Cl3 1 0.5000 0.0000 0.5000 1 ]

OQMD

1673865

Pr2GdMg3Zn2Cd

data_[Pr4Gd2Mg6Zn4Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7222] _cell_length_b [12.8312] _cell_length_c [7.3833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Pr2GdMg3Zn2Cd] _chemical_formula_sum '[Pr4 Gd2 Mg6 Zn4 Cd2]' _cell_volume [447.3663] _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 0.0000 0.2134 0.2165 1 Gd Gd1 2 0.0000 0.0000 0.5696 1 Mg Mg2 4 0.5000 0.1213 0.8765 1 Mg Mg3 2 0.5000 0.0000 0.2453 1 Zn Zn4 4 0.5000 0.1640 0.5020 1 Cd Cd5 2 0.0000 0.0000 0.9950 1 ]

NOMAD

NHVtYkA6ou00HOy-AotAxoEILBD_

GaGe2Te

data_[Ga1Ge2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1573] _cell_length_b [3.1573] _cell_length_c [9.0616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [GaGe2Te] _chemical_formula_sum '[Ga1 Ge2 Te1]' _cell_volume [90.3330] _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 0.5000 0.5000 0.7860 1 Ge Ge1 1 0.0000 0.0000 0.0037 1 Ge Ge2 1 0.5000 0.5000 0.2013 1 Te Te3 1 0.0000 0.0000 0.5090 1 ]

NOMAD

DcXUeXT3ZLWbrcaxVY_FUkyJaho9

YTi2Zn

data_[Y1Ti2Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1362] _cell_length_b [3.1362] _cell_length_c [8.0537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YTi2Zn] _chemical_formula_sum '[Y1 Ti2 Zn1]' _cell_volume [79.2127] _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 0.5181 1 Ti Ti1 1 0.0000 0.0000 0.9900 1 Ti Ti2 1 0.5000 0.5000 0.2072 1 Zn Zn3 1 0.5000 0.5000 0.7846 1 ]

NOMAD

nnxQJ508Am_GpC-S6GO6GwLQD8sw

BAsW2

data_[B3As3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2346] _cell_length_b [3.2346] _cell_length_c [18.7208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BAsW2] _chemical_formula_sum '[B3 As3 W6]' _cell_volume [169.6290] _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 [ B B0 3 -0.0000 -0.0000 0.5000 1 As As1 3 0.0000 0.0000 0.0000 1 W W2 6 0.0000 0.0000 0.2268 1 ]

OQMD

777330

ScTaCrAs

data_[Sc4Ta4Cr4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3098] _cell_length_b [6.3098] _cell_length_c [6.3098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScTaCrAs] _chemical_formula_sum '[Sc4 Ta4 Cr4 As4]' _cell_volume [251.2167] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.7500 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.2500 0.2500 0.2500 1 As As3 4 0.0000 0.0000 0.0000 1 ]

NOMAD

BSOB11Ng3NxPqVQV9kiO1XqLZegm

NaTc2Pd

data_[Na2Tc4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tc 1.9000 1.3500 0.7417 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.9199] _cell_length_b [4.5853] _cell_length_c [9.7193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [NaTc2Pd] _chemical_formula_sum '[Na2 Tc4 Pd2]' _cell_volume [130.1293] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.4934 1 Tc Tc1 2 0.0000 0.0000 0.9941 1 Tc Tc2 2 0.0000 0.5000 0.7764 1 Pd Pd3 2 0.0000 0.5000 0.2361 1 ]

NOMAD

ayRJn7_r8Bi4LTVM-xioIwMqMZ_M

KSnIr2

data_[K2Sn2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3100] _cell_length_b [2.9251] _cell_length_c [7.1194] _cell_angle_alpha [90.0000] _cell_angle_beta [125.3022] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KSnIr2] _chemical_formula_sum '[K2 Sn2 Ir4]' _cell_volume [209.2125] _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 Sn Sn1 2 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.1996 0.5000 0.5800 1 ]

NOMAD

sJeaU3OyWVN_zUi2anS-2aYgp5f2

LiScTaCd

data_[Li4Sc4Ta4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7428] _cell_length_b [6.7428] _cell_length_c [6.7428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiScTaCd] _chemical_formula_sum '[Li4 Sc4 Ta4 Cd4]' _cell_volume [306.5618] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Ta Ta2 4 0.0000 0.0000 0.0000 1 Cd Cd3 4 0.2500 0.2500 0.2500 1 ]

NOMAD

fVKwWxzbhKtWBCvty0G7WpKOXOJS

BeNb2Tl

data_[Be2Nb4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9869] _cell_length_b [3.9869] _cell_length_c [8.8088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeNb2Tl] _chemical_formula_sum '[Be2 Nb4 Tl2]' _cell_volume [140.0163] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.2500 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Nb Nb2 2 0.0000 0.5000 0.7500 1 Tl Tl3 2 0.0000 0.0000 0.5000 1 ]

OQMD

702247

LiTiFeGe

data_[Li4Ti4Fe4Ge4] 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 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8397] _cell_length_b [5.8397] _cell_length_c [5.8397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTiFeGe] _chemical_formula_sum '[Li4 Ti4 Fe4 Ge4]' _cell_volume [199.1464] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.2500 0.2500 0.7500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]

OQMD

1199731

TiAgGe

data_[Ti4Ag4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5636] _cell_length_b [3.8878] _cell_length_c [7.9645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TiAgGe] _chemical_formula_sum '[Ti4 Ag4 Ge4]' _cell_volume [203.2382] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0393 0.2500 0.3371 1 Ag Ag1 4 0.1431 0.2500 0.9456 1 Ge Ge2 4 0.2399 0.2500 0.6398 1 ]

NOMAD

ozOORuIRBA_FD0IkO82KFFHQ_K8E

TcSb4Mo

data_[Tc4Sb16Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4324] _cell_length_b [8.4324] _cell_length_c [8.4324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TcSb4Mo] _chemical_formula_sum '[Tc4 Sb16 Mo4]' _cell_volume [599.5818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.2500 0.2500 0.7500 1 Sb Sb1 16 0.1250 0.1250 0.3750 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]

OQMD

522076

ScGa2Ag

data_[Sc4Ga8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5907] _cell_length_b [6.5907] _cell_length_c [6.5907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScGa2Ag] _chemical_formula_sum '[Sc4 Ga8 Ag4]' _cell_volume [286.2826] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]

OQMD

1743243

TlH2Br

data_[Tl6H12Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8606] _cell_length_b [3.8606] _cell_length_c [32.4628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlH2Br] _chemical_formula_sum '[Tl6 H12 Br6]' _cell_volume [419.0081] _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 [ Tl Tl0 6 0.0000 0.0000 0.1076 1 H H1 6 0.0000 0.0000 0.1626 1 H H2 6 0.0000 0.0000 0.4486 1 Br Br3 6 0.0000 0.0000 0.2852 1 ]

NOMAD

4ZhBhWZk7q_0tO43je4gKRuGK-JG

Cr2CdP

data_[Cr8Cd4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5201] _cell_length_b [6.5201] _cell_length_c [6.5201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cr2CdP] _chemical_formula_sum '[Cr8 Cd4 P4]' _cell_volume [277.1786] _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 0.0000 1 Cr Cr1 4 0.2500 0.2500 0.7500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 P P3 4 0.2500 0.2500 0.2500 1 ]

NOMAD

F9cv5IyQzITuOFwnff27ZWkNAvf8

Fe4BiBr

data_[Fe16Bi4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3467] _cell_length_b [7.3467] _cell_length_c [7.3467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Fe4BiBr] _chemical_formula_sum '[Fe16 Bi4 Br4]' _cell_volume [396.5279] _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 [ Fe Fe0 16 0.1244 0.3756 0.1244 1 Bi Bi1 4 0.2500 0.2500 0.7500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]

NOMAD

UoRxvwcQH-xpYFX9D0LSSX-f0f3x

Li16AlP(Se5Br)2

data_[Li32Al2P2Se20Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [10.8324] _cell_length_b [10.9441] _cell_length_c [11.2126] _cell_angle_alpha [87.5466] _cell_angle_beta [88.3475] _cell_angle_gamma [85.8638] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li16AlP(Se5Br)2] _chemical_formula_sum '[Li32 Al2 P2 Se20 Br4]' _cell_volume [1324.1570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0098 0.2625 0.2607 1 Li Li1 1 0.0156 0.7844 0.7929 1 Li Li2 1 0.1398 0.8937 0.1723 1 Li Li3 1 0.1486 0.6893 0.5379 1 Li Li4 1 0.1726 0.5057 0.2908 1 Li Li5 1 0.1822 0.2929 0.4872 1 Li Li6 1 0.2343 0.7671 0.9720 1 Li Li7 1 0.2412 0.2331 0.0151 1 Li Li8 1 0.2510 0.9952 0.7524 1 Li Li9 1 0.2580 0.5009 0.7585 1 Li Li10 1 0.3038 0.0311 0.3005 1 Li Li11 1 0.3327 0.6533 0.1712 1 Li Li12 1 0.3399 0.8195 0.5352 1 Li Li13 1 0.4324 0.2339 0.4133 1 Li Li14 1 0.4711 0.3345 0.1742 1 Li Li15 1 0.4967 0.7928 0.3148 1 Li Li16 1 0.5048 0.7495 0.7931 1 Li Li17 1 0.5163 0.2433 0.7404 1 Li Li18 1 0.5858 0.7350 0.0805 1 Li Li19 1 0.6864 0.9936 0.3022 1 Li Li20 1 0.7080 0.2621 0.9690 1 Li Li21 1 0.7088 0.7823 0.4980 1 Li Li22 1 0.7120 0.4873 0.8014 1 Li Li23 1 0.7397 0.2571 0.5101 1 Li Li24 1 0.7414 0.0033 0.7544 1 Li Li25 1 0.7424 0.5170 0.2426 1 Li Li26 1 0.8463 0.1170 0.1407 1 Li Li27 1 0.8613 0.7709 0.0516 1 Li Li28 1 0.8624 0.6364 0.6536 1 Li Li29 1 0.9661 0.7563 0.3131 1 Li Li30 1 0.9674 0.3348 0.6713 1 Li Li31 1 0.9758 0.1547 0.8294 1 Al Al32 1 0.5126 0.0047 0.0040 1 Al Al33 1 0.9978 0.0064 0.5060 1 P P34 1 0.0140 0.4693 0.9970 1 P P35 1 0.4942 0.4935 0.5011 1 Se Se36 1 0.1005 0.6786 0.1422 1 Se Se37 1 0.1014 0.1346 0.6310 1 Se Se38 1 0.1039 0.3436 0.8544 1 Se Se39 1 0.1461 0.8830 0.3965 1 Se Se40 1 0.2463 0.2688 0.2593 1 Se Se41 1 0.2530 0.7500 0.7457 1 Se Se42 1 0.3499 0.6274 0.3981 1 Se Se43 1 0.3645 0.3545 0.6014 1 Se Se44 1 0.3768 0.8787 0.1289 1 Se Se45 1 0.3830 0.1209 0.8703 1 Se Se46 1 0.6012 0.3713 0.3568 1 Se Se47 1 0.6093 0.1383 0.1313 1 Se Se48 1 0.6363 0.6374 0.6504 1 Se Se49 1 0.6561 0.8635 0.9107 1 Se Se50 1 0.7310 0.7539 0.2664 1 Se Se51 1 0.7525 0.2491 0.7465 1 Se Se52 1 0.8627 0.3589 0.0994 1 Se Se53 1 0.8653 0.1217 0.3688 1 Se Se54 1 0.8778 0.8664 0.6218 1 Se Se55 1 0.8868 0.6067 0.8853 1 Br Br56 1 0.0113 0.5045 0.4987 1 Br Br57 1 0.4837 0.5313 0.0298 1 Br Br58 1 0.4909 0.9848 0.4582 1 Br Br59 1 0.9940 0.9903 0.9993 1 ]