c-bone/alldb_clean · Datasets at Hugging Face

Database stringclasses 6 values	Material ID stringlengths 4 12	Reduced Formula stringlengths 1 25	CIF stringlengths 759 8.78k
ALEX_PBE	agm002539529	MgSbN3	data_[Mg1Sb1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9952] _cell_length_b [3.9952] _cell_length_c [3.9952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgSbN3] _chemical_formula_sum '[Mg1 Sb1 N3]' _cell_volume [63.7695] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 N N2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm004073709	Sc2HgW	data_[Sc4Hg2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5662] _cell_length_b [3.0176] _cell_length_c [5.6249] _cell_angle_alpha [90.0000] _cell_angle_beta [98.9267] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc2HgW] _chemical_formula_sum '[Sc4 Hg2 W2]' _cell_volume [160.4036] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2475 0.5000 0.7383 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004817540	LaPr2YAs4	data_[La4Pr8Y4As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.5614] _cell_length_b [8.5686] _cell_length_c [12.1052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LaPr2YAs4] _chemical_formula_sum '[La4 Pr8 Y4 As16]' _cell_volume [888.0380] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.7500 1 Pr Pr1 4 0.0000 0.0000 0.5000 1 Pr Pr2 4 0.2500 0.2500 0.2500 1 Y Y3 4 0.0000 0.0000 0.0000 1 As As4 8 0.0000 0.0014 0.2465 1 As As5 8 0.2430 0.2500 0.0006 1 ]
ALEX_PBE	agm001430688	TiInTcC2	data_[Ti1In1Tc1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0085] _cell_length_b [4.0085] _cell_length_c [5.3825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiInTcC2] _chemical_formula_sum '[Ti1 In1 Tc1 C2]' _cell_volume [86.4840] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 Tc Tc2 1 0.5000 0.5000 0.5000 1 C C3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm003529642	Li(CeH4)2	data_[Li2Ce4H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8384] _cell_length_b [4.8906] _cell_length_c [11.1600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li(CeH4)2] _chemical_formula_sum '[Li2 Ce4 H16]' _cell_volume [209.4980] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.5000 1 Ce Ce1 4 0.0000 0.5000 0.1727 1 H H2 8 0.0000 0.2507 0.3555 1 H H3 4 0.0000 0.0000 0.2020 1 H H4 4 0.0000 0.2662 0.0000 1 ]
ALEX_PBE	agm001688648	LiZrPCl2	data_[Li1Zr1P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2041] _cell_length_b [4.2041] _cell_length_c [5.3456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZrPCl2] _chemical_formula_sum '[Li1 Zr1 P1 Cl2]' _cell_volume [94.4814] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm004584093	Rb2Li(NpSe3)2	data_[Rb4Li2Np4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1528] _cell_length_b [12.4592] _cell_length_c [8.4169] _cell_angle_alpha [90.0000] _cell_angle_beta [105.4463] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Li(NpSe3)2] _chemical_formula_sum '[Rb4 Li2 Np4 Se12]' _cell_volume [723.0095] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1606 0.0000 1 Li Li1 2 0.0000 0.0000 0.5000 1 Np Np2 4 0.0000 0.3340 0.5000 1 Se Se3 8 0.2320 0.8256 0.6867 1 Se Se4 4 0.2105 0.5000 0.6875 1 ]
ALEX_PBE	agm005441534	Li5Cl	data_[Li10Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.5120] _cell_length_b [3.2496] _cell_length_c [6.6082] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6401] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li5Cl] _chemical_formula_sum '[Li10 Cl2]' _cell_volume [246.0093] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0480 0.0000 0.5791 1 Li Li1 2 0.1475 0.5000 0.9586 1 Li Li2 2 0.2319 0.5000 0.4077 1 Li Li3 2 0.3404 0.0000 0.7451 1 Li Li4 2 0.4186 0.0000 0.2130 1 Cl Cl5 2 0.4802 0.5000 0.9299 1 ]
ALEX_PBE	agm002851522	MgSc2Si	data_[Mg4Sc8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.7086] _cell_length_b [7.7086] _cell_length_c [6.0911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MgSc2Si] _chemical_formula_sum '[Mg4 Sc8 Si4]' _cell_volume [361.9518] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Sc Sc1 8 0.2118 0.2500 0.1250 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001676047	MoAs2SeBr	data_[Mo1As2Se1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9796] _cell_length_b [4.9796] _cell_length_c [4.8037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MoAs2SeBr] _chemical_formula_sum '[Mo1 As2 Se1 Br1]' _cell_volume [119.1181] _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 [ Mo Mo0 1 0.0000 0.0000 0.0000 1 As As1 2 0.0000 0.5000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003732811	Li3SeI	data_[Li12Se4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.1595] _cell_length_b [17.0634] _cell_length_c [6.5287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Li3SeI] _chemical_formula_sum '[Li12 Se4 I4]' _cell_volume [463.3811] _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 0.0522 0.6757 1 Li Li1 4 0.0000 0.3024 0.2678 1 Li Li2 4 0.0000 0.3152 0.8017 1 Se Se3 4 0.0000 0.1927 0.5403 1 I I4 4 0.0000 0.4402 0.5086 1 ]
ALEX_PBE	agm001446431	LaTi2SnTe	data_[La1Ti2Sn1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2857] _cell_length_b [5.2857] _cell_length_c [6.2133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTi2SnTe] _chemical_formula_sum '[La1 Ti2 Sn1 Te1]' _cell_volume [173.5893] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Ti Ti1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.0000 1 Te Te3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001287362	DyHoGaGe	data_[Dy4Ho4Ga4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1347] _cell_length_b [7.1347] _cell_length_c [7.1347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyHoGaGe] _chemical_formula_sum '[Dy4 Ho4 Ga4 Ge4]' _cell_volume [363.1810] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Ge Ge3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm004384827	BeAgSe2	data_[Be1Ag1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3659] _cell_length_b [3.3659] _cell_length_c [6.8951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeAgSe2] _chemical_formula_sum '[Be1 Ag1 Se2]' _cell_volume [78.1164] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.9376 1 Ag Ag1 1 0.5000 0.5000 0.4618 1 Se Se2 1 0.0000 0.0000 0.2600 1 Se Se3 1 0.5000 0.5000 0.8406 1 ]
ALEX_PBE	agm001264449	BaEuSn	data_[Ba1Eu1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Eu 1.2000 1.8500 1.1985 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.6052] _cell_length_b [5.6052] _cell_length_c [4.2186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BaEuSn] _chemical_formula_sum '[Ba1 Eu1 Sn1]' _cell_volume [114.7823] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.3333 0.6667 0.3469 1 Eu Eu1 1 0.0000 0.0000 0.9130 1 Sn Sn2 1 0.6667 0.3333 0.7401 1 ]
ALEX_PBE	agm005561394	Li2Ni3Ir2	data_[Li4Ni6Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0696] _cell_length_b [3.6741] _cell_length_c [5.7119] _cell_angle_alpha [90.0000] _cell_angle_beta [96.4949] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Ni3Ir2] _chemical_formula_sum '[Li4 Ni6 Ir4]' _cell_volume [168.2619] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0722 0.5000 0.7391 1 Ni Ni1 4 0.2130 0.5000 0.1416 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.1419 0.0000 0.4273 1 ]
OQMD	682365	BaCuO3	data_[Ba4Cu4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.4841] _cell_length_b [8.9837] _cell_length_c [6.2977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [BaCuO3] _chemical_formula_sum '[Ba4 Cu4 O12]' _cell_volume [310.2710] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.2500 0.0524 1 O O2 8 0.0000 0.0563 0.9136 1 O O3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004966810	Ba2ZnHgPb6	data_[Ba12Zn6Hg6Pb36] 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 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.7355] _cell_length_b [7.7355] _cell_length_c [40.3852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2ZnHgPb6] _chemical_formula_sum '[Ba12 Zn6 Hg6 Pb36]' _cell_volume [2092.8122] _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 [ Ba Ba0 6 0.0000 0.0000 0.1083 1 Ba Ba1 6 0.0000 0.0000 0.2844 1 Zn Zn2 3 -0.0000 -0.0000 0.5000 1 Zn Zn3 3 0.0000 0.0000 0.0000 1 Hg Hg4 6 0.0000 0.0000 0.4270 1 Pb Pb5 18 0.0405 0.5202 0.3008 1 Pb Pb6 18 0.0566 0.5283 0.8633 1 ]
ALEX_SCAN	agm004141987	CrNi2Pt	data_[Cr2Ni4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3538] _cell_length_b [2.5803] _cell_length_c [4.4557] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1890] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrNi2Pt] _chemical_formula_sum '[Cr2 Ni4 Pt2]' _cell_volume [94.5298] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.2466 0.5000 0.2323 1 Pt Pt2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm004369478	Zr2BeTl	data_[Zr4Be2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3077] _cell_length_b [3.3637] _cell_length_c [5.6111] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9619] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr2BeTl] _chemical_formula_sum '[Zr4 Be2 Tl2]' _cell_volume [168.0308] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2299 0.5000 0.7145 1 Be Be1 2 0.0000 0.0000 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm006044623	Hf(Zn4N3)2	data_[Hf2Zn16N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [5.6627] _cell_length_b [5.6627] _cell_length_c [15.8177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [185] _chemical_formula_structural [Hf(Zn4N3)2] _chemical_formula_sum '[Hf2 Zn16 N12]' _cell_volume [439.2652] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.4669 1 Zn Zn1 6 0.0000 0.3072 0.2890 1 Zn Zn2 6 0.0000 0.3130 0.6604 1 Zn Zn3 4 0.3333 0.6667 0.4322 1 N N4 6 0.0000 0.3272 0.4150 1 N N5 4 0.3333 0.6667 0.2112 1 N N6 2 0.0000 0.0000 0.0990 1 ]
QE_TB	JQE-622450	TlMoO2	data_[Tl3Mo3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4111] _cell_length_b [3.4111] _cell_length_c [21.1201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TlMoO2] _chemical_formula_sum '[Tl3 Mo3 O6]' _cell_volume [212.8234] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.8337 1 Mo Mo1 3 0.0000 0.0000 0.0002 1 O O2 3 0.0000 0.0000 0.3903 1 O O3 3 0.0000 0.0000 0.6091 1 ]
OQMD	932198	BeHgMo	data_[Be4Hg4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7944] _cell_length_b [5.7944] _cell_length_c [5.7944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeHgMo] _chemical_formula_sum '[Be4 Hg4 Mo4]' _cell_volume [194.5462] _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 [ Be Be0 4 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.2500 0.2500 0.7500 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004216582	TcSb2W	data_[Tc1Sb2W1] 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 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2897] _cell_length_b [4.3368] _cell_length_c [5.3807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TcSb2W] _chemical_formula_sum '[Tc1 Sb2 W1]' _cell_volume [76.7637] _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 [ Tc Tc0 1 0.0000 0.5000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Sb Sb2 1 0.5000 0.0000 0.0000 1 W W3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004515696	Pr2Ga4RuPt3	data_[Pr2Ga4Ru1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3603] _cell_length_b [4.3603] _cell_length_c [10.1945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2Ga4RuPt3] _chemical_formula_sum '[Pr2 Ga4 Ru1 Pt3]' _cell_volume [193.8184] _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 2 0.0000 0.5000 0.7586 1 Ga Ga1 2 0.0000 0.5000 0.1242 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Ga Ga3 1 0.5000 0.5000 0.5000 1 Ru Ru4 1 0.0000 0.0000 0.0000 1 Pt Pt5 2 0.0000 0.5000 0.3697 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
OQMD	1625438	BeMo2Rh	data_[Be4Mo8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2344] _cell_length_b [6.0882] _cell_length_c [8.6711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [BeMo2Rh] _chemical_formula_sum '[Be4 Mo8 Rh4]' _cell_volume [223.5382] _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 [ Be Be0 4 0.0000 0.2201 0.6037 1 Mo Mo1 4 0.5000 0.2475 0.9037 1 Mo Mo2 2 0.0000 0.0000 0.8700 1 Mo Mo3 2 0.5000 0.0000 0.1369 1 Rh Rh4 2 0.0000 0.0000 0.3350 1 Rh Rh5 2 0.5000 0.0000 0.6434 1 ]
ALEX_PBE	agm006107054	Ce4PdAu3	data_[Ce4Pd1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8633] _cell_length_b [4.6953] _cell_length_c [11.2770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ce4PdAu3] _chemical_formula_sum '[Ce4 Pd1 Au3]' _cell_volume [204.5587] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.6397 1 Ce Ce1 1 0.0000 0.5000 0.3539 1 Ce Ce2 1 0.5000 0.0000 0.1372 1 Ce Ce3 1 0.5000 0.5000 0.8663 1 Pd Pd4 1 0.0000 0.5000 0.0880 1 Au Au5 1 0.0000 0.0000 0.9161 1 Au Au6 1 0.5000 0.0000 0.4127 1 Au Au7 1 0.5000 0.5000 0.5862 1 ]
ALEX_PBE	agm002694260	LiGe2Se	data_[Li4Ge8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7972] _cell_length_b [6.7972] _cell_length_c [6.7972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiGe2Se] _chemical_formula_sum '[Li4 Ge8 Se4]' _cell_volume [314.0505] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Ge Ge1 8 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003402726	Pr2Si2Ge	data_[Pr8Si8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0605] _cell_length_b [4.3447] _cell_length_c [10.8230] _cell_angle_alpha [90.0000] _cell_angle_beta [116.3762] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Si2Ge] _chemical_formula_sum '[Pr8 Si8 Ge4]' _cell_volume [465.9495] _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 0.1034 0.0000 0.4026 1 Pr Pr1 4 0.2048 0.5000 0.1410 1 Si Si2 4 0.0259 0.0000 0.9070 1 Si Si3 4 0.1147 0.5000 0.6042 1 Ge Ge4 4 0.0634 0.5000 0.8088 1 ]
ALEX_PBE	agm003892816	Ta2In	data_[Ta2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7884] _cell_length_b [3.7884] _cell_length_c [4.7596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2In] _chemical_formula_sum '[Ta2 In1]' _cell_volume [68.3077] _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 2 0.0000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005635930	Cs3(NiCl4)2	data_[Cs9Ni6Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2955] _cell_length_b [7.2955] _cell_length_c [28.7543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs3(NiCl4)2] _chemical_formula_sum '[Cs9 Ni6 Cl24]' _cell_volume [1325.3931] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.0000 0.2114 1 Cs Cs1 3 0.0000 0.0000 0.0000 1 Ni Ni2 6 0.0000 0.0000 0.4112 1 Cl Cl3 18 0.0018 0.5009 0.2307 1 Cl Cl4 6 0.0000 0.0000 0.3349 1 ]
ALEX_PBE	agm004768802	Cs2TmSiSe4	data_[Cs16Tm8Si8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.7558] _cell_length_b [14.8483] _cell_length_c [26.4681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2TmSiSe4] _chemical_formula_sum '[Cs16 Tm8 Si8 Se32]' _cell_volume [2655.0750] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 16 0.0000 0.0000 0.1795 1 Tm Tm1 8 0.0000 0.0000 0.0000 1 Si Si2 8 0.0000 0.0000 0.5000 1 Se Se3 32 0.0301 0.1578 0.7005 1 ]
ALEX_PBE	agm004324824	ZrSb2Pt	data_[Zr1Sb2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8391] _cell_length_b [3.8391] _cell_length_c [5.9146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrSb2Pt] _chemical_formula_sum '[Zr1 Sb2 Pt1]' _cell_volume [87.1717] _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 0.4692 1 Sb Sb1 1 0.0000 0.0000 0.9498 1 Sb Sb2 1 0.5000 0.5000 0.2941 1 Pt Pt3 1 0.5000 0.5000 0.7868 1 ]
ALEX_PBE	agm004201706	AlZnW2	data_[Al1Zn1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7149] _cell_length_b [4.3380] _cell_length_c [5.3731] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7814] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AlZnW2] _chemical_formula_sum '[Al1 Zn1 W2]' _cell_volume [61.4592] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.5000 0.5000 1 Zn Zn1 1 0.5000 0.5000 0.0000 1 W W2 2 0.2634 0.0000 0.2543 1 ]
OQMD	810687	MnHgBRh	data_[Mn4Hg4B4Rh4] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0891] _cell_length_b [6.0891] _cell_length_c [6.0891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnHgBRh] _chemical_formula_sum '[Mn4 Hg4 B4 Rh4]' _cell_volume [225.7617] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 B B2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm004951390	MgIr(RhO3)2	data_[Mg3Ir3Rh6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.2290] _cell_length_b [5.2290] _cell_length_c [13.8853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [MgIr(RhO3)2] _chemical_formula_sum '[Mg3 Ir3 Rh6 O18]' _cell_volume [328.7922] _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 [ Mg Mg0 3 0.0000 0.0000 0.1886 1 Ir Ir1 3 0.0000 0.0000 0.6770 1 Rh Rh2 3 0.0000 0.0000 0.4826 1 Rh Rh3 3 0.0000 0.0000 0.9882 1 O O4 9 0.0006 0.6954 0.5851 1 O O5 9 0.0275 0.3520 0.7486 1 ]
ALEX_PBE	agm004081934	Cd2ReCl	data_[Cd6Re3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9502] _cell_length_b [2.9502] _cell_length_c [32.1923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Cd2ReCl] _chemical_formula_sum '[Cd6 Re3 Cl3]' _cell_volume [242.6513] _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 0.0133 1 Cd Cd1 3 0.0000 0.0000 0.2545 1 Re Re2 3 0.0000 0.0000 0.7546 1 Cl Cl3 3 0.0000 0.0000 0.4776 1 ]
ALEX_PBE	agm004033412	LaCu2Re	data_[La4Cu8Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5944] _cell_length_b [6.5944] _cell_length_c [6.5944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaCu2Re] _chemical_formula_sum '[La4 Cu8 Re4]' _cell_volume [286.7662] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Re Re3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN	agm002337344	NdYGa2	data_[Nd4Y4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1592] _cell_length_b [7.1592] _cell_length_c [7.1592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdYGa2] _chemical_formula_sum '[Nd4 Y4 Ga8]' _cell_volume [366.9351] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1 Y Y1 4 0.0000 0.0000 0.0000 1 Ga Ga2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm001170755	SmLuAl4	data_[Sm4Lu4Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8717] _cell_length_b [7.8717] _cell_length_c [7.8717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmLuAl4] _chemical_formula_sum '[Sm4 Lu4 Al16]' _cell_volume [487.7537] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Lu Lu1 4 0.2500 0.2500 0.2500 1 Al Al2 16 0.1249 0.1249 0.6249 1 ]
ALEX_PBE	agm004691780	Ca3CeSm3Se8	data_[Ca9Ce3Sm9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3478] _cell_length_b [8.3478] _cell_length_c [20.6893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca3CeSm3Se8] _chemical_formula_sum '[Ca9 Ce3 Sm9 Se24]' _cell_volume [1248.5889] _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 [ Ca Ca0 9 0.0000 0.5000 0.0000 1 Ce Ce1 3 0.0000 0.0000 0.5000 1 Sm Sm2 9 0.0000 0.5000 0.5000 1 Se Se3 18 0.0024 0.5012 0.7503 1 Se Se4 6 0.0000 0.0000 0.2505 1 ]
OQMD	789222	TiTlCuRu	data_[Ti4Tl4Cu4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3599] _cell_length_b [6.3599] _cell_length_c [6.3599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiTlCuRu] _chemical_formula_sum '[Ti4 Tl4 Cu4 Ru4]' _cell_volume [257.2500] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm003654899	La5TbBi4	data_[La10Tb2Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.8199] _cell_length_b [4.5437] _cell_length_c [8.9942] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6793] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La5TbBi4] _chemical_formula_sum '[La10 Tb2 Bi8]' _cell_volume [783.5362] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1651 0.0000 0.8225 1 La La1 4 0.1740 0.0000 0.3474 1 Tb Tb2 2 0.0000 0.5000 0.0000 1 La La3 2 0.0000 0.5000 0.5000 1 Bi Bi4 4 0.0054 0.0000 0.2472 1 Bi Bi5 4 0.1659 0.5000 0.0836 1 ]
ALEX_PBE	agm003944641	BaBeZn2	data_[Ba2Be2Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1374] _cell_length_b [6.0330] _cell_length_c [7.8270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaBeZn2] _chemical_formula_sum '[Ba2 Be2 Zn4]' _cell_volume [195.3708] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Be Be1 2 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.0000 0.5000 0.1664 1 ]
ALEX_PBE	agm002487461	ScRe3H	data_[Sc1Re3H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0469] _cell_length_b [4.0469] _cell_length_c [4.0469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScRe3H] _chemical_formula_sum '[Sc1 Re3 H1]' _cell_volume [66.2768] _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 0.0000 1 Re Re1 3 0.0000 0.5000 0.5000 1 H H2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003902232	SrLaBr	data_[Sr1La1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.0380] _cell_length_b [4.0380] _cell_length_c [7.8415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [SrLaBr] _chemical_formula_sum '[Sr1 La1 Br1]' _cell_volume [110.7272] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.6667 0.3333 0.7002 1 La La1 1 0.0000 0.0000 0.2954 1 Br Br2 1 0.3333 0.6667 0.0044 1 ]
ALEX_PBE	agm002877999	Y2ZrP	data_[Y8Zr4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.3775] _cell_length_b [9.3775] _cell_length_c [5.1180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Y2ZrP] _chemical_formula_sum '[Y8 Zr4 P4]' _cell_volume [450.0646] _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 8 0.1329 0.7500 0.6250 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 P P2 4 0.0000 0.0000 0.5000 1 ]
MP	mp-760061	NaMn8O16	data_[Na2Mn16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.9243] _cell_length_b [11.8583] _cell_length_c [8.3800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [NaMn8O16] _chemical_formula_sum '[Na2 Mn16 O32]' _cell_volume [588.7084] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.3743 1 Mn Mn1 4 0.0000 0.1274 0.7547 1 Mn Mn2 4 0.0000 0.3738 0.7548 1 Mn Mn3 4 0.2473 0.0000 0.0049 1 Mn Mn4 4 0.2500 0.2500 0.5000 1 O O5 8 0.2186 0.2487 0.7360 1 O O6 4 0.0000 0.1090 0.9893 1 O O7 4 0.0000 0.1403 0.5199 1 O O8 4 0.0000 0.3557 0.5219 1 O O9 4 0.0000 0.3921 0.9847 1 O O10 4 0.2115 0.0000 0.7739 1 O O11 4 0.2157 0.5000 0.7649 1 ]
OQMD	1520165	Ca3Pd2	data_[Ca6Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4813] _cell_length_b [8.4813] _cell_length_c [3.3938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca3Pd2] _chemical_formula_sum '[Ca6 Pd4]' _cell_volume [244.1236] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1342 0.3658 0.0000 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.1651 0.6651 0.5000 1 ]
ALEX_PBE	agm003552399	Tb4PrNd3	data_[Tb8Pr2Nd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.6903] _cell_length_b [7.3485] _cell_length_c [6.3372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Tb4PrNd3] _chemical_formula_sum '[Tb8 Pr2 Nd6]' _cell_volume [544.4030] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2497 0.3781 0.4808 1 Tb Tb1 2 0.0000 0.3781 0.1482 1 Tb Tb2 2 0.0000 0.6217 0.6482 1 Pr Pr3 2 0.0000 0.8727 0.1468 1 Nd Nd4 4 0.2500 0.1277 0.9820 1 Nd Nd5 2 0.0000 0.1275 0.6464 1 ]
ALEX_PBE	agm003336256	La2Mg3In4	data_[La8Mg12In16] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.4907] _cell_length_b [17.2458] _cell_length_c [8.5810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [La2Mg3In4] _chemical_formula_sum '[La8 Mg12 In16]' _cell_volume [960.5398] _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 0.0000 0.1033 0.4021 1 Mg Mg1 8 0.2500 0.2330 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 In In3 8 0.0000 0.1729 0.0202 1 In In4 8 0.2500 0.0619 0.7500 1 ]
ALEX_PBE	agm003657562	Sm4TlI5	data_[Sm8Tl2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.3587] _cell_length_b [4.3920] _cell_length_c [9.1009] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4867] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm4TlI5] _chemical_formula_sum '[Sm8 Tl2 I10]' _cell_volume [758.2963] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0016 0.0000 0.2298 1 Sm Sm1 4 0.1583 0.5000 0.0706 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 I I3 4 0.1684 0.0000 0.3281 1 I I4 4 0.1703 0.0000 0.8193 1 I I5 2 0.0000 0.5000 0.5000 1 ]
OQMD	1442943	LiPS3	data_[Li4P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1583] _cell_length_b [7.0234] _cell_length_c [6.6868] _cell_angle_alpha [90.0000] _cell_angle_beta [126.1680] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiPS3] _chemical_formula_sum '[Li4 P4 S12]' _cell_volume [423.0525] _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 0.2592 0.0000 1 P P1 4 0.1531 0.5000 0.7248 1 S S2 4 0.0000 0.2772 0.5000 1 S S3 4 0.1770 0.0000 0.2973 1 S S4 4 0.1953 0.5000 0.0613 1 ]
OQMD	528703	PmNi2Ru	data_[Pm4Ni8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3283] _cell_length_b [6.3283] _cell_length_c [6.3283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmNi2Ru] _chemical_formula_sum '[Pm4 Ni8 Ru4]' _cell_volume [253.4357] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Ni Ni1 8 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004113042	AlFe2Os	data_[Al2Fe4Os2] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6854] _cell_length_b [3.6854] _cell_length_c [7.4690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AlFe2Os] _chemical_formula_sum '[Al2 Fe4 Os2]' _cell_volume [101.4463] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.7500 1 Fe Fe1 2 0.0000 0.0000 0.5000 1 Fe Fe2 2 0.0000 0.5000 0.2500 1 Os Os3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm006035913	CeNp2N4	data_[Ce4Np8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Np 1.3600 1.7500 1.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4165] _cell_length_b [11.3056] _cell_length_c [10.6095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeNp2N4] _chemical_formula_sum '[Ce4 Np8 N16]' _cell_volume [409.7978] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1123 0.7500 1 Np Np1 8 0.0000 0.3691 0.5702 1 N N2 8 0.0000 0.2707 0.1057 1 N N3 4 0.0000 0.0000 0.0000 1 N N4 4 0.0000 0.4654 0.7500 1 ]
ALEX_PBE	agm005755520	NbHgI5	data_[Nb2Hg2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [8.7903] _cell_length_b [12.2143] _cell_length_c [7.8799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NbHgI5] _chemical_formula_sum '[Nb2 Hg2 I10]' _cell_volume [846.0368] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.0399 1 Hg Hg1 2 0.0000 0.0000 0.2467 1 I I2 4 0.0000 0.2767 0.0247 1 I I3 4 0.2427 0.0000 0.7175 1 I I4 2 0.0000 0.5000 0.6982 1 ]
ALEX_PBE	agm004783717	CaAc2ReN4	data_[Ca4Ac8Re4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7130] _cell_length_b [13.3784] _cell_length_c [12.5029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaAc2ReN4] _chemical_formula_sum '[Ca4 Ac8 Re4 N16]' _cell_volume [621.0725] _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 0.3429 0.2500 1 Ac Ac1 8 0.0000 0.1294 0.0299 1 Re Re2 4 0.0000 0.3480 0.7500 1 N N3 8 0.0000 0.2444 0.6374 1 N N4 4 0.0000 0.1076 0.2500 1 N N5 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005073941	KMgTlCl6	data_[K2Mg2Tl2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.7144] _cell_length_b [6.7144] _cell_length_c [13.9184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [KMgTlCl6] _chemical_formula_sum '[K2 Mg2 Tl2 Cl12]' _cell_volume [543.4123] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.3333 0.6667 0.2500 1 Tl Tl2 2 0.3333 0.6667 0.7500 1 Cl Cl3 12 0.0122 0.3788 0.1435 1 ]
ALEX_PBE	agm003396438	Er2TmAl2	data_[Er4Tm2Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.5437] _cell_length_b [3.5091] _cell_length_c [13.3555] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6016] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Er2TmAl2] _chemical_formula_sum '[Er4 Tm2 Al4]' _cell_volume [258.5702] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.2412 0.2500 0.9608 1 Er Er1 2 0.3458 0.7500 0.3865 1 Tm Tm2 2 0.1818 0.7500 0.7369 1 Al Al3 2 0.1530 0.2500 0.5458 1 Al Al4 2 0.2896 0.7500 0.1591 1 ]
ALEX_PBE	agm005906063	YEr4Cd	data_[Y1Er4Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5325] _cell_length_b [3.5325] _cell_length_c [14.0901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YEr4Cd] _chemical_formula_sum '[Y1 Er4 Cd1]' _cell_volume [175.8262] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Er Er1 2 0.0000 0.0000 0.3528 1 Er Er2 2 0.5000 0.5000 0.1781 1 Cd Cd3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001189499	Li4GdPu	data_[Li16Gd4Pu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2569] _cell_length_b [8.2569] _cell_length_c [8.2569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li4GdPu] _chemical_formula_sum '[Li16 Gd4 Pu4]' _cell_volume [562.9344] _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 16 0.1255 0.1255 0.6255 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Pu Pu2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm001400891	CePmMgAl	data_[Ce4Pm4Mg4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5052] _cell_length_b [7.5052] _cell_length_c [7.5052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePmMgAl] _chemical_formula_sum '[Ce4 Pm4 Mg4 Al4]' _cell_volume [422.7543] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.7500 1 Pm Pm1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Al Al3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003535961	Sm8InIr2	data_[Sm16In2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8943] _cell_length_b [13.5727] _cell_length_c [5.5535] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2846] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm8InIr2] _chemical_formula_sum '[Sm16 In2 Ir4]' _cell_volume [652.4809] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.1984 0.1280 0.5674 1 Sm Sm1 4 0.0000 0.2501 0.0000 1 Sm Sm2 4 0.1109 0.5000 0.8013 1 In In3 2 0.0000 0.0000 0.0000 1 Ir Ir4 4 0.0000 0.3083 0.5000 1 ]
ALEX_PBE	agm001784218	LaInSb2Te	data_[La1In1Sb2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6111] _cell_length_b [5.6111] _cell_length_c [5.7568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaInSb2Te] _chemical_formula_sum '[La1 In1 Sb2 Te1]' _cell_volume [181.2487] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 Te Te3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004822687	Ac4AsSeI2	data_[Ac4As1Se1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6080] _cell_length_b [4.4035] _cell_length_c [8.8787] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7058] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4AsSeI2] _chemical_formula_sum '[Ac4 As1 Se1 I2]' _cell_volume [284.8957] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2338 0.5000 0.2053 1 Ac Ac1 2 0.2624 0.0000 0.7936 1 As As2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.5000 0.5000 0.0000 1 I I4 1 0.0000 0.5000 0.5000 1 I I5 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE	agm004421610	HgOs2Au	data_[Hg1Os2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7674] _cell_length_b [4.8899] _cell_length_c [5.0001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [HgOs2Au] _chemical_formula_sum '[Hg1 Os2 Au1]' _cell_volume [67.6630] _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 Os Os1 1 0.0000 0.5000 0.0000 1 Os Os2 1 0.5000 0.0000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
OQMD	1474231	IrBr4	data_[Ir8Br32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [11.3298] _cell_length_b [11.8761] _cell_length_c [7.5931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [IrBr4] _chemical_formula_sum '[Ir8 Br32]' _cell_volume [1021.6837] _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 [ Ir Ir0 8 0.0000 0.0000 0.7374 1 Br Br1 16 0.1141 0.0829 0.0021 1 Br Br2 16 0.1231 0.0936 0.5242 1 ]
ALEX_PBE	agm004496931	Cs2In3CuF12	data_[Cs6In9Cu3F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9900] _cell_length_b [7.9900] _cell_length_c [18.8916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2In3CuF12] _chemical_formula_sum '[Cs6 In9 Cu3 F36]' _cell_volume [1044.4584] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.0000 0.3648 1 In In1 9 0.0000 0.5000 0.5000 1 Cu Cu2 3 0.0000 0.0000 0.0000 1 F F3 18 0.0636 0.5318 0.6067 1 F F4 18 0.0718 0.5359 0.8574 1 ]
ALEX_PBE	agm004808970	LaPm2NdIn4	data_[La3Pm6Nd3In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4872] _cell_length_b [5.4872] _cell_length_c [26.9244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaPm2NdIn4] _chemical_formula_sum '[La3 Pm6 Nd3 In12]' _cell_volume [702.0756] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Pm Pm1 6 0.0000 0.0000 0.2499 1 Nd Nd2 3 -0.0000 -0.0000 0.5000 1 In In3 6 0.0000 0.0000 0.1259 1 In In4 6 0.0000 0.0000 0.3758 1 ]
ALEX_PBE	agm003678533	LaCe5N6	data_[La2Ce10N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2296] _cell_length_b [10.7863] _cell_length_c [6.2271] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4552] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaCe5N6] _chemical_formula_sum '[La2 Ce10 N12]' _cell_volume [394.5329] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Ce Ce1 4 0.0000 0.1668 0.5000 1 Ce Ce2 4 0.0000 0.3332 0.0000 1 Ce Ce3 2 0.0000 0.5000 0.5000 1 N N4 8 0.2399 0.3260 0.7422 1 N N5 4 0.2368 0.5000 0.2562 1 ]
ALEX_PBE	agm004757075	TbEr2TmSc2	data_[Tb2Er4Tm2Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.7814] _cell_length_b [9.3555] _cell_length_c [5.4144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [TbEr2TmSc2] _chemical_formula_sum '[Tb2 Er4 Tm2 Sc4]' _cell_volume [343.5068] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Er Er1 4 0.2483 0.8338 0.5000 1 Tm Tm2 2 0.0000 0.0000 0.0000 1 Sc Sc3 4 0.2497 0.6672 0.0000 1 ]
ALEX_PBE	agm004300412	LiYOs2	data_[Li1Y1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8924] _cell_length_b [3.9532] _cell_length_c [5.9650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiYOs2] _chemical_formula_sum '[Li1 Y1 Os2]' _cell_volume [68.2064] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.5000 0.7819 1 Y Y1 1 0.5000 0.0000 0.4973 1 Os Os2 1 0.0000 0.5000 0.1971 1 Os Os3 1 0.5000 0.0000 0.0236 1 ]
ALEX_PBE	agm001381243	LiCeAlRe	data_[Li4Ce4Al4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5659] _cell_length_b [6.5659] _cell_length_c [6.5659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCeAlRe] _chemical_formula_sum '[Li4 Ce4 Al4 Re4]' _cell_volume [283.0689] _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 Ce Ce1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.2500 0.2500 0.2500 1 Re Re3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004284968	TlFeTc2	data_[Tl2Fe2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2830] _cell_length_b [4.4458] _cell_length_c [8.6238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TlFeTc2] _chemical_formula_sum '[Tl2 Fe2 Tc4]' _cell_volume [125.8709] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.5084 1 Fe Fe1 2 0.0000 0.0000 0.2606 1 Tc Tc2 2 0.0000 0.0000 0.7390 1 Tc Tc3 2 0.0000 0.5000 0.9920 1 ]
ALEX_PBE	agm005016977	ErGe2PdRh	data_[Er2Ge4Pd2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1506] _cell_length_b [4.1506] _cell_length_c [10.3796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ErGe2PdRh] _chemical_formula_sum '[Er2 Ge4 Pd2 Rh2]' _cell_volume [178.8134] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.3829 1 Pd Pd2 2 0.0000 0.5000 0.7500 1 Rh Rh3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm003007774	Te2As2P	data_[Te4As4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9324] _cell_length_b [7.9324] _cell_length_c [3.9050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Te2As2P] _chemical_formula_sum '[Te4 As4 P2]' _cell_volume [245.7130] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 4 0.2023 0.2977 0.0000 1 As As1 4 0.1261 0.6261 0.5000 1 P P2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004903468	LaTa(BiO4)2	data_[La2Ta2Bi4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.1738] _cell_length_b [7.2972] _cell_length_c [7.0495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LaTa(BiO4)2] _chemical_formula_sum '[La2 Ta2 Bi4 O16]' _cell_volume [369.0304] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Ta Ta1 2 0.0000 0.5000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.2593 1 O O3 8 0.1852 0.5000 0.2890 1 O O4 4 0.0000 0.1773 0.0000 1 O O5 4 0.0000 0.2163 0.5000 1 ]
OQMD	1339791	Hf5Pd3	data_[Hf10Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.1518] _cell_length_b [8.1518] _cell_length_c [5.4002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Hf5Pd3] _chemical_formula_sum '[Hf10 Pd6]' _cell_volume [310.7747] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.2405 0.2500 1 Hf Hf1 4 0.3333 0.6667 0.5000 1 Pd Pd2 6 0.0000 0.3981 0.7500 1 ]
ALEX_PBE	agm001571279	KHf2ZrS	data_[K1Hf2Zr1S1] 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 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1229] _cell_length_b [5.1229] _cell_length_c [6.0287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KHf2ZrS] _chemical_formula_sum '[K1 Hf2 Zr1 S1]' _cell_volume [158.2174] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Hf Hf1 2 0.0000 0.5000 0.0000 1 Zr Zr2 1 0.0000 0.0000 0.0000 1 S S3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003435416	DyCd2Ag3	data_[Dy2Cd4Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.8180] _cell_length_b [4.8180] _cell_length_c [12.6922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [DyCd2Ag3] _chemical_formula_sum '[Dy2 Cd4 Ag6]' _cell_volume [255.1471] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.2500 1 Cd Cd1 4 0.3333 0.6667 0.9055 1 Ag Ag2 4 0.3333 0.6667 0.1365 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004738904	Pm2Y2HoTm	data_[Pm4Y4Ho2Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.0440] _cell_length_b [5.6460] _cell_length_c [9.7530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Pm2Y2HoTm] _chemical_formula_sum '[Pm4 Y4 Ho2 Tm2]' _cell_volume [387.8864] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.2500 0.0000 0.1488 1 Pm Pm1 2 0.2500 0.5000 0.6831 1 Y Y2 2 0.0000 0.0000 0.5000 1 Y Y3 2 0.2500 0.5000 0.3440 1 Ho Ho4 2 0.2500 0.0000 0.8202 1 Tm Tm5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm004400373	AgMoAu	data_[Ag1Mo1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.8485] _cell_length_b [2.8485] _cell_length_c [7.2840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AgMoAu] _chemical_formula_sum '[Ag1 Mo1 Au1]' _cell_volume [51.1840] _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 [ Ag Ag0 1 0.0000 0.0000 0.9968 1 Mo Mo1 1 0.6667 0.3333 0.6631 1 Au Au2 1 0.3333 0.6667 0.3401 1 ]
ALEX_PBE	agm003004652	Zn2Ni2Ir	data_[Zn4Ni4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8755] _cell_length_b [6.8755] _cell_length_c [2.6940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zn2Ni2Ir] _chemical_formula_sum '[Zn4 Ni4 Ir2]' _cell_volume [127.3554] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.1293 0.3707 0.0000 1 Ni Ni1 4 0.1702 0.6702 0.5000 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004837950	Tm4SbAsPb2	data_[Tm4Sb1As1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1434] _cell_length_b [4.0896] _cell_length_c [8.0324] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tm4SbAsPb2] _chemical_formula_sum '[Tm4 Sb1 As1 Pb2]' _cell_volume [224.4400] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.2535 0.0000 0.7273 1 Tm Tm1 2 0.2716 0.5000 0.2814 1 Sb Sb2 1 0.0000 0.5000 0.5000 1 As As3 1 0.5000 0.0000 0.5000 1 Pb Pb4 1 0.0000 0.0000 0.0000 1 Pb Pb5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm004914042	Rb2TlVCl8	data_[Rb2Tl1V1Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6197] _cell_length_b [7.1833] _cell_length_c [8.3827] _cell_angle_alpha [89.6299] _cell_angle_beta [89.5604] _cell_angle_gamma [88.8461] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Rb2TlVCl8] _chemical_formula_sum '[Rb2 Tl1 V1 Cl8]' _cell_volume [398.5086] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.4920 0.4997 0.7631 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 V V2 1 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.1697 0.7179 0.0054 1 Cl Cl4 2 0.2134 0.1126 0.2001 1 Cl Cl5 2 0.2164 0.6851 0.4964 1 Cl Cl6 2 0.2169 0.1052 0.7951 1 ]
ALEX_PBE	agm004775674	SrCa2RhO4	data_[Sr4Ca8Rh4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3518] _cell_length_b [11.9806] _cell_length_c [11.7199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrCa2RhO4] _chemical_formula_sum '[Sr4 Ca8 Rh4 O16]' _cell_volume [470.6279] _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 0.1247 0.2500 1 Ca Ca1 8 0.0000 0.3723 0.0430 1 Rh Rh2 4 0.0000 0.1396 0.7500 1 O O3 8 0.0000 0.2657 0.6239 1 O O4 4 0.0000 0.0000 0.0000 1 O O5 4 0.0000 0.4661 0.2500 1 ]
ALEX_PBE	agm005636926	Nd9Y2Er3	data_[Nd18Y4Er6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.0593] _cell_length_b [9.0593] _cell_length_c [14.0764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Nd9Y2Er3] _chemical_formula_sum '[Nd18 Y4 Er6]' _cell_volume [1000.4847] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 12 0.1323 0.7261 0.5423 1 Nd Nd1 6 0.0806 0.4813 0.7500 1 Y Y2 4 0.3333 0.6667 0.1424 1 Er Er3 6 0.0764 0.2490 0.2500 1 ]
ALEX_PBE	agm003899428	La2TeOs	data_[La2Te1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3337] _cell_length_b [5.3337] _cell_length_c [3.7443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2TeOs] _chemical_formula_sum '[La2 Te1 Os1]' _cell_volume [106.5205] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003471334	K2IrI5	data_[K4Ir2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [8.4032] _cell_length_b [8.4032] _cell_length_c [9.7745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [K2IrI5] _chemical_formula_sum '[K4 Ir2 I10]' _cell_volume [690.2132] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.2567 1 Ir Ir1 2 0.0000 0.0000 0.9902 1 I I2 8 0.2240 0.2240 0.0115 1 I I3 2 0.0000 0.0000 0.7273 1 ]
ALEX_PBE	agm005102780	Ce2GeS	data_[Ce6Ge3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0690] _cell_length_b [4.0690] _cell_length_c [21.6758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ce2GeS] _chemical_formula_sum '[Ce6 Ge3 S3]' _cell_volume [310.7939] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0821 1 Ce Ce1 3 0.0000 0.0000 0.2518 1 Ge Ge2 3 0.0000 0.0000 0.6682 1 S S3 3 0.0000 0.0000 0.4979 1 ]
ALEX_PBE	agm004911218	Na2PmTlF8	data_[Na2Pm1Tl1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8823] _cell_length_b [5.6038] _cell_length_c [7.7779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Na2PmTlF8] _chemical_formula_sum '[Na2 Pm1 Tl1 F8]' _cell_volume [169.2129] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.2420 1 Pm Pm1 1 0.5000 0.0000 0.5000 1 Tl Tl2 1 0.5000 0.0000 0.0000 1 F F3 4 0.5000 0.2337 0.2451 1 F F4 2 0.0000 0.2318 0.0000 1 F F5 2 0.0000 0.2378 0.5000 1 ]
QE_TB	JQE-685546	Bi2Os	data_[Bi2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.9983] _cell_length_b [3.9987] _cell_length_c [5.5139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Bi2Os] _chemical_formula_sum '[Bi2 Os1]' _cell_volume [110.2049] _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 [ Bi Bi0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.0000 0.0000 0.4000 1 Os Os2 1 0.4000 0.0000 0.0000 1 ]
ALEX_PBE	agm002417545	RbSc3Be	data_[Rb1Sc3Be1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9896] _cell_length_b [4.9896] _cell_length_c [4.9896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbSc3Be] _chemical_formula_sum '[Rb1 Sc3 Be1]' _cell_volume [124.2230] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Sc Sc1 3 0.0000 0.0000 0.5000 1 Be Be2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm005442766	Mg4TcCl	data_[Mg16Tc4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8664] _cell_length_b [7.8664] _cell_length_c [7.8664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg4TcCl] _chemical_formula_sum '[Mg16 Tc4 Cl4]' _cell_volume [486.7664] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 16 0.1232 0.3768 0.8768 1 Tc Tc1 4 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001512990	HfZnB2Sb	data_[Hf1Zn1B2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4739] _cell_length_b [4.4739] _cell_length_c [5.1436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfZnB2Sb] _chemical_formula_sum '[Hf1 Zn1 B2 Sb1]' _cell_volume [102.9528] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 B B2 2 0.0000 0.5000 0.0000 1 Sb Sb3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001283701	LaTm3	data_[La2Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6497] _cell_length_b [11.3400] _cell_length_c [6.2084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LaTm3] _chemical_formula_sum '[La2 Tm6]' _cell_volume [256.9518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0083 1 Tm Tm1 4 0.0000 0.2543 0.6622 1 Tm Tm2 2 0.0000 0.0000 0.0007 1 ]
ALEX_PBE	agm001218564	UGe2P	data_[U1Ge2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9520] _cell_length_b [3.9520] _cell_length_c [4.5122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [UGe2P] _chemical_formula_sum '[U1 Ge2 P1]' _cell_volume [70.4727] _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 [ U U0 1 0.0000 0.0000 0.5000 1 Ge Ge1 2 0.0000 0.5000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004165774	Al2TeOs	data_[Al4Te2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.0384] _cell_length_b [5.1669] _cell_length_c [9.6922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Al2TeOs] _chemical_formula_sum '[Al4 Te2 Os2]' _cell_volume [152.1582] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.0327 1 Al Al1 2 0.0000 0.5000 0.2727 1 Te Te2 2 0.0000 0.5000 0.7147 1 Os Os3 2 0.0000 0.0000 0.4799 1 ]
ALEX_SCAN	agm004117971	Sb2MoBr	data_[Sb4Mo2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1706] _cell_length_b [4.8216] _cell_length_c [12.1133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sb2MoBr] _chemical_formula_sum '[Sb4 Mo2 Br2]' _cell_volume [185.1837] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.3133 1 Mo Mo1 2 0.0000 0.5000 0.0000 1 Br Br2 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm002539529

MgSbN3

data_[Mg1Sb1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9952] _cell_length_b [3.9952] _cell_length_c [3.9952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgSbN3] _chemical_formula_sum '[Mg1 Sb1 N3]' _cell_volume [63.7695] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 N N2 3 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm004073709

Sc2HgW

data_[Sc4Hg2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5662] _cell_length_b [3.0176] _cell_length_c [5.6249] _cell_angle_alpha [90.0000] _cell_angle_beta [98.9267] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc2HgW] _chemical_formula_sum '[Sc4 Hg2 W2]' _cell_volume [160.4036] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2475 0.5000 0.7383 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004817540

LaPr2YAs4

data_[La4Pr8Y4As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.5614] _cell_length_b [8.5686] _cell_length_c [12.1052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LaPr2YAs4] _chemical_formula_sum '[La4 Pr8 Y4 As16]' _cell_volume [888.0380] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.7500 1 Pr Pr1 4 0.0000 0.0000 0.5000 1 Pr Pr2 4 0.2500 0.2500 0.2500 1 Y Y3 4 0.0000 0.0000 0.0000 1 As As4 8 0.0000 0.0014 0.2465 1 As As5 8 0.2430 0.2500 0.0006 1 ]

ALEX_PBE

agm001430688

TiInTcC2

data_[Ti1In1Tc1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0085] _cell_length_b [4.0085] _cell_length_c [5.3825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiInTcC2] _chemical_formula_sum '[Ti1 In1 Tc1 C2]' _cell_volume [86.4840] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 Tc Tc2 1 0.5000 0.5000 0.5000 1 C C3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm003529642

Li(CeH4)2

data_[Li2Ce4H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8384] _cell_length_b [4.8906] _cell_length_c [11.1600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li(CeH4)2] _chemical_formula_sum '[Li2 Ce4 H16]' _cell_volume [209.4980] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.5000 1 Ce Ce1 4 0.0000 0.5000 0.1727 1 H H2 8 0.0000 0.2507 0.3555 1 H H3 4 0.0000 0.0000 0.2020 1 H H4 4 0.0000 0.2662 0.0000 1 ]

ALEX_PBE

agm001688648

LiZrPCl2

data_[Li1Zr1P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2041] _cell_length_b [4.2041] _cell_length_c [5.3456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZrPCl2] _chemical_formula_sum '[Li1 Zr1 P1 Cl2]' _cell_volume [94.4814] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm004584093

Rb2Li(NpSe3)2

data_[Rb4Li2Np4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1528] _cell_length_b [12.4592] _cell_length_c [8.4169] _cell_angle_alpha [90.0000] _cell_angle_beta [105.4463] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Li(NpSe3)2] _chemical_formula_sum '[Rb4 Li2 Np4 Se12]' _cell_volume [723.0095] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1606 0.0000 1 Li Li1 2 0.0000 0.0000 0.5000 1 Np Np2 4 0.0000 0.3340 0.5000 1 Se Se3 8 0.2320 0.8256 0.6867 1 Se Se4 4 0.2105 0.5000 0.6875 1 ]

ALEX_PBE

agm005441534

Li5Cl

data_[Li10Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.5120] _cell_length_b [3.2496] _cell_length_c [6.6082] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6401] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li5Cl] _chemical_formula_sum '[Li10 Cl2]' _cell_volume [246.0093] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0480 0.0000 0.5791 1 Li Li1 2 0.1475 0.5000 0.9586 1 Li Li2 2 0.2319 0.5000 0.4077 1 Li Li3 2 0.3404 0.0000 0.7451 1 Li Li4 2 0.4186 0.0000 0.2130 1 Cl Cl5 2 0.4802 0.5000 0.9299 1 ]

ALEX_PBE

agm002851522

MgSc2Si

data_[Mg4Sc8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.7086] _cell_length_b [7.7086] _cell_length_c [6.0911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MgSc2Si] _chemical_formula_sum '[Mg4 Sc8 Si4]' _cell_volume [361.9518] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Sc Sc1 8 0.2118 0.2500 0.1250 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001676047

MoAs2SeBr

data_[Mo1As2Se1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9796] _cell_length_b [4.9796] _cell_length_c [4.8037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MoAs2SeBr] _chemical_formula_sum '[Mo1 As2 Se1 Br1]' _cell_volume [119.1181] _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 [ Mo Mo0 1 0.0000 0.0000 0.0000 1 As As1 2 0.0000 0.5000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003732811

Li3SeI

data_[Li12Se4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.1595] _cell_length_b [17.0634] _cell_length_c [6.5287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Li3SeI] _chemical_formula_sum '[Li12 Se4 I4]' _cell_volume [463.3811] _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 0.0522 0.6757 1 Li Li1 4 0.0000 0.3024 0.2678 1 Li Li2 4 0.0000 0.3152 0.8017 1 Se Se3 4 0.0000 0.1927 0.5403 1 I I4 4 0.0000 0.4402 0.5086 1 ]

ALEX_PBE

agm001446431

LaTi2SnTe

data_[La1Ti2Sn1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2857] _cell_length_b [5.2857] _cell_length_c [6.2133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTi2SnTe] _chemical_formula_sum '[La1 Ti2 Sn1 Te1]' _cell_volume [173.5893] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Ti Ti1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.0000 1 Te Te3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001287362

DyHoGaGe

data_[Dy4Ho4Ga4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1347] _cell_length_b [7.1347] _cell_length_c [7.1347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyHoGaGe] _chemical_formula_sum '[Dy4 Ho4 Ga4 Ge4]' _cell_volume [363.1810] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Ge Ge3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm004384827

BeAgSe2

data_[Be1Ag1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3659] _cell_length_b [3.3659] _cell_length_c [6.8951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeAgSe2] _chemical_formula_sum '[Be1 Ag1 Se2]' _cell_volume [78.1164] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.9376 1 Ag Ag1 1 0.5000 0.5000 0.4618 1 Se Se2 1 0.0000 0.0000 0.2600 1 Se Se3 1 0.5000 0.5000 0.8406 1 ]

ALEX_PBE

agm001264449

BaEuSn

data_[Ba1Eu1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Eu 1.2000 1.8500 1.1985 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.6052] _cell_length_b [5.6052] _cell_length_c [4.2186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BaEuSn] _chemical_formula_sum '[Ba1 Eu1 Sn1]' _cell_volume [114.7823] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.3333 0.6667 0.3469 1 Eu Eu1 1 0.0000 0.0000 0.9130 1 Sn Sn2 1 0.6667 0.3333 0.7401 1 ]

ALEX_PBE

agm005561394

Li2Ni3Ir2

data_[Li4Ni6Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0696] _cell_length_b [3.6741] _cell_length_c [5.7119] _cell_angle_alpha [90.0000] _cell_angle_beta [96.4949] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Ni3Ir2] _chemical_formula_sum '[Li4 Ni6 Ir4]' _cell_volume [168.2619] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0722 0.5000 0.7391 1 Ni Ni1 4 0.2130 0.5000 0.1416 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.1419 0.0000 0.4273 1 ]

OQMD

682365

BaCuO3

data_[Ba4Cu4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.4841] _cell_length_b [8.9837] _cell_length_c [6.2977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [BaCuO3] _chemical_formula_sum '[Ba4 Cu4 O12]' _cell_volume [310.2710] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.2500 0.0524 1 O O2 8 0.0000 0.0563 0.9136 1 O O3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004966810

Ba2ZnHgPb6

data_[Ba12Zn6Hg6Pb36] 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 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.7355] _cell_length_b [7.7355] _cell_length_c [40.3852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2ZnHgPb6] _chemical_formula_sum '[Ba12 Zn6 Hg6 Pb36]' _cell_volume [2092.8122] _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 [ Ba Ba0 6 0.0000 0.0000 0.1083 1 Ba Ba1 6 0.0000 0.0000 0.2844 1 Zn Zn2 3 -0.0000 -0.0000 0.5000 1 Zn Zn3 3 0.0000 0.0000 0.0000 1 Hg Hg4 6 0.0000 0.0000 0.4270 1 Pb Pb5 18 0.0405 0.5202 0.3008 1 Pb Pb6 18 0.0566 0.5283 0.8633 1 ]

ALEX_SCAN

agm004141987

CrNi2Pt

data_[Cr2Ni4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3538] _cell_length_b [2.5803] _cell_length_c [4.4557] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1890] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrNi2Pt] _chemical_formula_sum '[Cr2 Ni4 Pt2]' _cell_volume [94.5298] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.2466 0.5000 0.2323 1 Pt Pt2 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm004369478

Zr2BeTl

data_[Zr4Be2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3077] _cell_length_b [3.3637] _cell_length_c [5.6111] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9619] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr2BeTl] _chemical_formula_sum '[Zr4 Be2 Tl2]' _cell_volume [168.0308] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2299 0.5000 0.7145 1 Be Be1 2 0.0000 0.0000 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm006044623

Hf(Zn4N3)2

data_[Hf2Zn16N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [5.6627] _cell_length_b [5.6627] _cell_length_c [15.8177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [185] _chemical_formula_structural [Hf(Zn4N3)2] _chemical_formula_sum '[Hf2 Zn16 N12]' _cell_volume [439.2652] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.4669 1 Zn Zn1 6 0.0000 0.3072 0.2890 1 Zn Zn2 6 0.0000 0.3130 0.6604 1 Zn Zn3 4 0.3333 0.6667 0.4322 1 N N4 6 0.0000 0.3272 0.4150 1 N N5 4 0.3333 0.6667 0.2112 1 N N6 2 0.0000 0.0000 0.0990 1 ]

QE_TB

JQE-622450

TlMoO2

data_[Tl3Mo3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4111] _cell_length_b [3.4111] _cell_length_c [21.1201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TlMoO2] _chemical_formula_sum '[Tl3 Mo3 O6]' _cell_volume [212.8234] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.8337 1 Mo Mo1 3 0.0000 0.0000 0.0002 1 O O2 3 0.0000 0.0000 0.3903 1 O O3 3 0.0000 0.0000 0.6091 1 ]

OQMD

932198

BeHgMo

data_[Be4Hg4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7944] _cell_length_b [5.7944] _cell_length_c [5.7944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeHgMo] _chemical_formula_sum '[Be4 Hg4 Mo4]' _cell_volume [194.5462] _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 [ Be Be0 4 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.2500 0.2500 0.7500 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004216582

TcSb2W

data_[Tc1Sb2W1] 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 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2897] _cell_length_b [4.3368] _cell_length_c [5.3807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TcSb2W] _chemical_formula_sum '[Tc1 Sb2 W1]' _cell_volume [76.7637] _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 [ Tc Tc0 1 0.0000 0.5000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Sb Sb2 1 0.5000 0.0000 0.0000 1 W W3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004515696

Pr2Ga4RuPt3

data_[Pr2Ga4Ru1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3603] _cell_length_b [4.3603] _cell_length_c [10.1945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2Ga4RuPt3] _chemical_formula_sum '[Pr2 Ga4 Ru1 Pt3]' _cell_volume [193.8184] _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 2 0.0000 0.5000 0.7586 1 Ga Ga1 2 0.0000 0.5000 0.1242 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Ga Ga3 1 0.5000 0.5000 0.5000 1 Ru Ru4 1 0.0000 0.0000 0.0000 1 Pt Pt5 2 0.0000 0.5000 0.3697 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]

OQMD

1625438

BeMo2Rh

data_[Be4Mo8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2344] _cell_length_b [6.0882] _cell_length_c [8.6711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [BeMo2Rh] _chemical_formula_sum '[Be4 Mo8 Rh4]' _cell_volume [223.5382] _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 [ Be Be0 4 0.0000 0.2201 0.6037 1 Mo Mo1 4 0.5000 0.2475 0.9037 1 Mo Mo2 2 0.0000 0.0000 0.8700 1 Mo Mo3 2 0.5000 0.0000 0.1369 1 Rh Rh4 2 0.0000 0.0000 0.3350 1 Rh Rh5 2 0.5000 0.0000 0.6434 1 ]

ALEX_PBE

agm006107054

Ce4PdAu3

data_[Ce4Pd1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8633] _cell_length_b [4.6953] _cell_length_c [11.2770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ce4PdAu3] _chemical_formula_sum '[Ce4 Pd1 Au3]' _cell_volume [204.5587] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.6397 1 Ce Ce1 1 0.0000 0.5000 0.3539 1 Ce Ce2 1 0.5000 0.0000 0.1372 1 Ce Ce3 1 0.5000 0.5000 0.8663 1 Pd Pd4 1 0.0000 0.5000 0.0880 1 Au Au5 1 0.0000 0.0000 0.9161 1 Au Au6 1 0.5000 0.0000 0.4127 1 Au Au7 1 0.5000 0.5000 0.5862 1 ]

ALEX_PBE

agm002694260

LiGe2Se

data_[Li4Ge8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7972] _cell_length_b [6.7972] _cell_length_c [6.7972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiGe2Se] _chemical_formula_sum '[Li4 Ge8 Se4]' _cell_volume [314.0505] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Ge Ge1 8 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003402726

Pr2Si2Ge

data_[Pr8Si8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0605] _cell_length_b [4.3447] _cell_length_c [10.8230] _cell_angle_alpha [90.0000] _cell_angle_beta [116.3762] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Si2Ge] _chemical_formula_sum '[Pr8 Si8 Ge4]' _cell_volume [465.9495] _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 0.1034 0.0000 0.4026 1 Pr Pr1 4 0.2048 0.5000 0.1410 1 Si Si2 4 0.0259 0.0000 0.9070 1 Si Si3 4 0.1147 0.5000 0.6042 1 Ge Ge4 4 0.0634 0.5000 0.8088 1 ]

ALEX_PBE

agm003892816

Ta2In

data_[Ta2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7884] _cell_length_b [3.7884] _cell_length_c [4.7596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2In] _chemical_formula_sum '[Ta2 In1]' _cell_volume [68.3077] _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 2 0.0000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005635930

Cs3(NiCl4)2

data_[Cs9Ni6Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2955] _cell_length_b [7.2955] _cell_length_c [28.7543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs3(NiCl4)2] _chemical_formula_sum '[Cs9 Ni6 Cl24]' _cell_volume [1325.3931] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.0000 0.2114 1 Cs Cs1 3 0.0000 0.0000 0.0000 1 Ni Ni2 6 0.0000 0.0000 0.4112 1 Cl Cl3 18 0.0018 0.5009 0.2307 1 Cl Cl4 6 0.0000 0.0000 0.3349 1 ]

ALEX_PBE

agm004768802

Cs2TmSiSe4

data_[Cs16Tm8Si8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.7558] _cell_length_b [14.8483] _cell_length_c [26.4681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2TmSiSe4] _chemical_formula_sum '[Cs16 Tm8 Si8 Se32]' _cell_volume [2655.0750] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 16 0.0000 0.0000 0.1795 1 Tm Tm1 8 0.0000 0.0000 0.0000 1 Si Si2 8 0.0000 0.0000 0.5000 1 Se Se3 32 0.0301 0.1578 0.7005 1 ]

ALEX_PBE

agm004324824

ZrSb2Pt

data_[Zr1Sb2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8391] _cell_length_b [3.8391] _cell_length_c [5.9146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrSb2Pt] _chemical_formula_sum '[Zr1 Sb2 Pt1]' _cell_volume [87.1717] _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 0.4692 1 Sb Sb1 1 0.0000 0.0000 0.9498 1 Sb Sb2 1 0.5000 0.5000 0.2941 1 Pt Pt3 1 0.5000 0.5000 0.7868 1 ]

ALEX_PBE

agm004201706

AlZnW2

data_[Al1Zn1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7149] _cell_length_b [4.3380] _cell_length_c [5.3731] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7814] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AlZnW2] _chemical_formula_sum '[Al1 Zn1 W2]' _cell_volume [61.4592] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.5000 0.5000 1 Zn Zn1 1 0.5000 0.5000 0.0000 1 W W2 2 0.2634 0.0000 0.2543 1 ]

OQMD

810687

MnHgBRh

data_[Mn4Hg4B4Rh4] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0891] _cell_length_b [6.0891] _cell_length_c [6.0891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnHgBRh] _chemical_formula_sum '[Mn4 Hg4 B4 Rh4]' _cell_volume [225.7617] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 B B2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm004951390

MgIr(RhO3)2

data_[Mg3Ir3Rh6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.2290] _cell_length_b [5.2290] _cell_length_c [13.8853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [MgIr(RhO3)2] _chemical_formula_sum '[Mg3 Ir3 Rh6 O18]' _cell_volume [328.7922] _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 [ Mg Mg0 3 0.0000 0.0000 0.1886 1 Ir Ir1 3 0.0000 0.0000 0.6770 1 Rh Rh2 3 0.0000 0.0000 0.4826 1 Rh Rh3 3 0.0000 0.0000 0.9882 1 O O4 9 0.0006 0.6954 0.5851 1 O O5 9 0.0275 0.3520 0.7486 1 ]

ALEX_PBE

agm004081934

Cd2ReCl

data_[Cd6Re3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9502] _cell_length_b [2.9502] _cell_length_c [32.1923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Cd2ReCl] _chemical_formula_sum '[Cd6 Re3 Cl3]' _cell_volume [242.6513] _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 0.0133 1 Cd Cd1 3 0.0000 0.0000 0.2545 1 Re Re2 3 0.0000 0.0000 0.7546 1 Cl Cl3 3 0.0000 0.0000 0.4776 1 ]

ALEX_PBE

agm004033412

LaCu2Re

data_[La4Cu8Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5944] _cell_length_b [6.5944] _cell_length_c [6.5944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaCu2Re] _chemical_formula_sum '[La4 Cu8 Re4]' _cell_volume [286.7662] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Re Re3 4 0.2500 0.2500 0.7500 1 ]

ALEX_SCAN

agm002337344

NdYGa2

data_[Nd4Y4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1592] _cell_length_b [7.1592] _cell_length_c [7.1592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdYGa2] _chemical_formula_sum '[Nd4 Y4 Ga8]' _cell_volume [366.9351] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1 Y Y1 4 0.0000 0.0000 0.0000 1 Ga Ga2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm001170755

SmLuAl4

data_[Sm4Lu4Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8717] _cell_length_b [7.8717] _cell_length_c [7.8717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmLuAl4] _chemical_formula_sum '[Sm4 Lu4 Al16]' _cell_volume [487.7537] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Lu Lu1 4 0.2500 0.2500 0.2500 1 Al Al2 16 0.1249 0.1249 0.6249 1 ]

ALEX_PBE

agm004691780

Ca3CeSm3Se8

data_[Ca9Ce3Sm9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3478] _cell_length_b [8.3478] _cell_length_c [20.6893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca3CeSm3Se8] _chemical_formula_sum '[Ca9 Ce3 Sm9 Se24]' _cell_volume [1248.5889] _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 [ Ca Ca0 9 0.0000 0.5000 0.0000 1 Ce Ce1 3 0.0000 0.0000 0.5000 1 Sm Sm2 9 0.0000 0.5000 0.5000 1 Se Se3 18 0.0024 0.5012 0.7503 1 Se Se4 6 0.0000 0.0000 0.2505 1 ]

OQMD

789222

TiTlCuRu

data_[Ti4Tl4Cu4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3599] _cell_length_b [6.3599] _cell_length_c [6.3599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiTlCuRu] _chemical_formula_sum '[Ti4 Tl4 Cu4 Ru4]' _cell_volume [257.2500] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm003654899

La5TbBi4

data_[La10Tb2Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.8199] _cell_length_b [4.5437] _cell_length_c [8.9942] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6793] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La5TbBi4] _chemical_formula_sum '[La10 Tb2 Bi8]' _cell_volume [783.5362] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1651 0.0000 0.8225 1 La La1 4 0.1740 0.0000 0.3474 1 Tb Tb2 2 0.0000 0.5000 0.0000 1 La La3 2 0.0000 0.5000 0.5000 1 Bi Bi4 4 0.0054 0.0000 0.2472 1 Bi Bi5 4 0.1659 0.5000 0.0836 1 ]

ALEX_PBE

agm003944641

BaBeZn2

data_[Ba2Be2Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1374] _cell_length_b [6.0330] _cell_length_c [7.8270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaBeZn2] _chemical_formula_sum '[Ba2 Be2 Zn4]' _cell_volume [195.3708] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Be Be1 2 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.0000 0.5000 0.1664 1 ]

ALEX_PBE

agm002487461

ScRe3H

data_[Sc1Re3H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0469] _cell_length_b [4.0469] _cell_length_c [4.0469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScRe3H] _chemical_formula_sum '[Sc1 Re3 H1]' _cell_volume [66.2768] _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 0.0000 1 Re Re1 3 0.0000 0.5000 0.5000 1 H H2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003902232

SrLaBr

data_[Sr1La1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.0380] _cell_length_b [4.0380] _cell_length_c [7.8415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [SrLaBr] _chemical_formula_sum '[Sr1 La1 Br1]' _cell_volume [110.7272] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.6667 0.3333 0.7002 1 La La1 1 0.0000 0.0000 0.2954 1 Br Br2 1 0.3333 0.6667 0.0044 1 ]

ALEX_PBE

agm002877999

Y2ZrP

data_[Y8Zr4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.3775] _cell_length_b [9.3775] _cell_length_c [5.1180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Y2ZrP] _chemical_formula_sum '[Y8 Zr4 P4]' _cell_volume [450.0646] _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 8 0.1329 0.7500 0.6250 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 P P2 4 0.0000 0.0000 0.5000 1 ]

MP

mp-760061

NaMn8O16

data_[Na2Mn16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.9243] _cell_length_b [11.8583] _cell_length_c [8.3800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [NaMn8O16] _chemical_formula_sum '[Na2 Mn16 O32]' _cell_volume [588.7084] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.3743 1 Mn Mn1 4 0.0000 0.1274 0.7547 1 Mn Mn2 4 0.0000 0.3738 0.7548 1 Mn Mn3 4 0.2473 0.0000 0.0049 1 Mn Mn4 4 0.2500 0.2500 0.5000 1 O O5 8 0.2186 0.2487 0.7360 1 O O6 4 0.0000 0.1090 0.9893 1 O O7 4 0.0000 0.1403 0.5199 1 O O8 4 0.0000 0.3557 0.5219 1 O O9 4 0.0000 0.3921 0.9847 1 O O10 4 0.2115 0.0000 0.7739 1 O O11 4 0.2157 0.5000 0.7649 1 ]

OQMD

1520165

Ca3Pd2

data_[Ca6Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4813] _cell_length_b [8.4813] _cell_length_c [3.3938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca3Pd2] _chemical_formula_sum '[Ca6 Pd4]' _cell_volume [244.1236] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1342 0.3658 0.0000 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.1651 0.6651 0.5000 1 ]

ALEX_PBE

agm003552399

Tb4PrNd3

data_[Tb8Pr2Nd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.6903] _cell_length_b [7.3485] _cell_length_c [6.3372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Tb4PrNd3] _chemical_formula_sum '[Tb8 Pr2 Nd6]' _cell_volume [544.4030] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2497 0.3781 0.4808 1 Tb Tb1 2 0.0000 0.3781 0.1482 1 Tb Tb2 2 0.0000 0.6217 0.6482 1 Pr Pr3 2 0.0000 0.8727 0.1468 1 Nd Nd4 4 0.2500 0.1277 0.9820 1 Nd Nd5 2 0.0000 0.1275 0.6464 1 ]

ALEX_PBE

agm003336256

La2Mg3In4

data_[La8Mg12In16] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.4907] _cell_length_b [17.2458] _cell_length_c [8.5810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [La2Mg3In4] _chemical_formula_sum '[La8 Mg12 In16]' _cell_volume [960.5398] _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 0.0000 0.1033 0.4021 1 Mg Mg1 8 0.2500 0.2330 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 In In3 8 0.0000 0.1729 0.0202 1 In In4 8 0.2500 0.0619 0.7500 1 ]

ALEX_PBE

agm003657562

Sm4TlI5

data_[Sm8Tl2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.3587] _cell_length_b [4.3920] _cell_length_c [9.1009] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4867] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm4TlI5] _chemical_formula_sum '[Sm8 Tl2 I10]' _cell_volume [758.2963] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0016 0.0000 0.2298 1 Sm Sm1 4 0.1583 0.5000 0.0706 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 I I3 4 0.1684 0.0000 0.3281 1 I I4 4 0.1703 0.0000 0.8193 1 I I5 2 0.0000 0.5000 0.5000 1 ]

OQMD

1442943

LiPS3

data_[Li4P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1583] _cell_length_b [7.0234] _cell_length_c [6.6868] _cell_angle_alpha [90.0000] _cell_angle_beta [126.1680] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiPS3] _chemical_formula_sum '[Li4 P4 S12]' _cell_volume [423.0525] _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 0.2592 0.0000 1 P P1 4 0.1531 0.5000 0.7248 1 S S2 4 0.0000 0.2772 0.5000 1 S S3 4 0.1770 0.0000 0.2973 1 S S4 4 0.1953 0.5000 0.0613 1 ]

OQMD

528703

PmNi2Ru

data_[Pm4Ni8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3283] _cell_length_b [6.3283] _cell_length_c [6.3283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmNi2Ru] _chemical_formula_sum '[Pm4 Ni8 Ru4]' _cell_volume [253.4357] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Ni Ni1 8 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004113042

AlFe2Os

data_[Al2Fe4Os2] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6854] _cell_length_b [3.6854] _cell_length_c [7.4690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AlFe2Os] _chemical_formula_sum '[Al2 Fe4 Os2]' _cell_volume [101.4463] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.7500 1 Fe Fe1 2 0.0000 0.0000 0.5000 1 Fe Fe2 2 0.0000 0.5000 0.2500 1 Os Os3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm006035913

CeNp2N4

data_[Ce4Np8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Np 1.3600 1.7500 1.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4165] _cell_length_b [11.3056] _cell_length_c [10.6095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeNp2N4] _chemical_formula_sum '[Ce4 Np8 N16]' _cell_volume [409.7978] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1123 0.7500 1 Np Np1 8 0.0000 0.3691 0.5702 1 N N2 8 0.0000 0.2707 0.1057 1 N N3 4 0.0000 0.0000 0.0000 1 N N4 4 0.0000 0.4654 0.7500 1 ]

ALEX_PBE

agm005755520

NbHgI5

data_[Nb2Hg2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [8.7903] _cell_length_b [12.2143] _cell_length_c [7.8799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NbHgI5] _chemical_formula_sum '[Nb2 Hg2 I10]' _cell_volume [846.0368] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.0399 1 Hg Hg1 2 0.0000 0.0000 0.2467 1 I I2 4 0.0000 0.2767 0.0247 1 I I3 4 0.2427 0.0000 0.7175 1 I I4 2 0.0000 0.5000 0.6982 1 ]

ALEX_PBE

agm004783717

CaAc2ReN4

data_[Ca4Ac8Re4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7130] _cell_length_b [13.3784] _cell_length_c [12.5029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaAc2ReN4] _chemical_formula_sum '[Ca4 Ac8 Re4 N16]' _cell_volume [621.0725] _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 0.3429 0.2500 1 Ac Ac1 8 0.0000 0.1294 0.0299 1 Re Re2 4 0.0000 0.3480 0.7500 1 N N3 8 0.0000 0.2444 0.6374 1 N N4 4 0.0000 0.1076 0.2500 1 N N5 4 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005073941

KMgTlCl6

data_[K2Mg2Tl2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.7144] _cell_length_b [6.7144] _cell_length_c [13.9184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [KMgTlCl6] _chemical_formula_sum '[K2 Mg2 Tl2 Cl12]' _cell_volume [543.4123] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.3333 0.6667 0.2500 1 Tl Tl2 2 0.3333 0.6667 0.7500 1 Cl Cl3 12 0.0122 0.3788 0.1435 1 ]

ALEX_PBE

agm003396438

Er2TmAl2

data_[Er4Tm2Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.5437] _cell_length_b [3.5091] _cell_length_c [13.3555] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6016] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Er2TmAl2] _chemical_formula_sum '[Er4 Tm2 Al4]' _cell_volume [258.5702] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.2412 0.2500 0.9608 1 Er Er1 2 0.3458 0.7500 0.3865 1 Tm Tm2 2 0.1818 0.7500 0.7369 1 Al Al3 2 0.1530 0.2500 0.5458 1 Al Al4 2 0.2896 0.7500 0.1591 1 ]

ALEX_PBE

agm005906063

YEr4Cd

data_[Y1Er4Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5325] _cell_length_b [3.5325] _cell_length_c [14.0901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YEr4Cd] _chemical_formula_sum '[Y1 Er4 Cd1]' _cell_volume [175.8262] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Er Er1 2 0.0000 0.0000 0.3528 1 Er Er2 2 0.5000 0.5000 0.1781 1 Cd Cd3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001189499

Li4GdPu

data_[Li16Gd4Pu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2569] _cell_length_b [8.2569] _cell_length_c [8.2569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li4GdPu] _chemical_formula_sum '[Li16 Gd4 Pu4]' _cell_volume [562.9344] _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 16 0.1255 0.1255 0.6255 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Pu Pu2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm001400891

CePmMgAl

data_[Ce4Pm4Mg4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5052] _cell_length_b [7.5052] _cell_length_c [7.5052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePmMgAl] _chemical_formula_sum '[Ce4 Pm4 Mg4 Al4]' _cell_volume [422.7543] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.7500 1 Pm Pm1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Al Al3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003535961

Sm8InIr2

data_[Sm16In2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8943] _cell_length_b [13.5727] _cell_length_c [5.5535] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2846] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm8InIr2] _chemical_formula_sum '[Sm16 In2 Ir4]' _cell_volume [652.4809] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.1984 0.1280 0.5674 1 Sm Sm1 4 0.0000 0.2501 0.0000 1 Sm Sm2 4 0.1109 0.5000 0.8013 1 In In3 2 0.0000 0.0000 0.0000 1 Ir Ir4 4 0.0000 0.3083 0.5000 1 ]

ALEX_PBE

agm001784218

LaInSb2Te

data_[La1In1Sb2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6111] _cell_length_b [5.6111] _cell_length_c [5.7568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaInSb2Te] _chemical_formula_sum '[La1 In1 Sb2 Te1]' _cell_volume [181.2487] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 Te Te3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004822687

Ac4AsSeI2

data_[Ac4As1Se1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6080] _cell_length_b [4.4035] _cell_length_c [8.8787] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7058] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4AsSeI2] _chemical_formula_sum '[Ac4 As1 Se1 I2]' _cell_volume [284.8957] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2338 0.5000 0.2053 1 Ac Ac1 2 0.2624 0.0000 0.7936 1 As As2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.5000 0.5000 0.0000 1 I I4 1 0.0000 0.5000 0.5000 1 I I5 1 0.5000 0.0000 0.5000 1 ]

ALEX_PBE

agm004421610

HgOs2Au

data_[Hg1Os2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7674] _cell_length_b [4.8899] _cell_length_c [5.0001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [HgOs2Au] _chemical_formula_sum '[Hg1 Os2 Au1]' _cell_volume [67.6630] _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 Os Os1 1 0.0000 0.5000 0.0000 1 Os Os2 1 0.5000 0.0000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]

OQMD

1474231

IrBr4

data_[Ir8Br32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [11.3298] _cell_length_b [11.8761] _cell_length_c [7.5931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [IrBr4] _chemical_formula_sum '[Ir8 Br32]' _cell_volume [1021.6837] _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 [ Ir Ir0 8 0.0000 0.0000 0.7374 1 Br Br1 16 0.1141 0.0829 0.0021 1 Br Br2 16 0.1231 0.0936 0.5242 1 ]

ALEX_PBE

agm004496931

Cs2In3CuF12

data_[Cs6In9Cu3F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9900] _cell_length_b [7.9900] _cell_length_c [18.8916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2In3CuF12] _chemical_formula_sum '[Cs6 In9 Cu3 F36]' _cell_volume [1044.4584] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.0000 0.3648 1 In In1 9 0.0000 0.5000 0.5000 1 Cu Cu2 3 0.0000 0.0000 0.0000 1 F F3 18 0.0636 0.5318 0.6067 1 F F4 18 0.0718 0.5359 0.8574 1 ]

ALEX_PBE

agm004808970

LaPm2NdIn4

data_[La3Pm6Nd3In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4872] _cell_length_b [5.4872] _cell_length_c [26.9244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaPm2NdIn4] _chemical_formula_sum '[La3 Pm6 Nd3 In12]' _cell_volume [702.0756] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Pm Pm1 6 0.0000 0.0000 0.2499 1 Nd Nd2 3 -0.0000 -0.0000 0.5000 1 In In3 6 0.0000 0.0000 0.1259 1 In In4 6 0.0000 0.0000 0.3758 1 ]

ALEX_PBE

agm003678533

LaCe5N6

data_[La2Ce10N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2296] _cell_length_b [10.7863] _cell_length_c [6.2271] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4552] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaCe5N6] _chemical_formula_sum '[La2 Ce10 N12]' _cell_volume [394.5329] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Ce Ce1 4 0.0000 0.1668 0.5000 1 Ce Ce2 4 0.0000 0.3332 0.0000 1 Ce Ce3 2 0.0000 0.5000 0.5000 1 N N4 8 0.2399 0.3260 0.7422 1 N N5 4 0.2368 0.5000 0.2562 1 ]

ALEX_PBE

agm004757075

TbEr2TmSc2

data_[Tb2Er4Tm2Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.7814] _cell_length_b [9.3555] _cell_length_c [5.4144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [TbEr2TmSc2] _chemical_formula_sum '[Tb2 Er4 Tm2 Sc4]' _cell_volume [343.5068] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Er Er1 4 0.2483 0.8338 0.5000 1 Tm Tm2 2 0.0000 0.0000 0.0000 1 Sc Sc3 4 0.2497 0.6672 0.0000 1 ]

ALEX_PBE

agm004300412

LiYOs2

data_[Li1Y1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8924] _cell_length_b [3.9532] _cell_length_c [5.9650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiYOs2] _chemical_formula_sum '[Li1 Y1 Os2]' _cell_volume [68.2064] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.5000 0.7819 1 Y Y1 1 0.5000 0.0000 0.4973 1 Os Os2 1 0.0000 0.5000 0.1971 1 Os Os3 1 0.5000 0.0000 0.0236 1 ]

ALEX_PBE

agm001381243

LiCeAlRe

data_[Li4Ce4Al4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5659] _cell_length_b [6.5659] _cell_length_c [6.5659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCeAlRe] _chemical_formula_sum '[Li4 Ce4 Al4 Re4]' _cell_volume [283.0689] _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 Ce Ce1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.2500 0.2500 0.2500 1 Re Re3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004284968

TlFeTc2

data_[Tl2Fe2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2830] _cell_length_b [4.4458] _cell_length_c [8.6238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TlFeTc2] _chemical_formula_sum '[Tl2 Fe2 Tc4]' _cell_volume [125.8709] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.5084 1 Fe Fe1 2 0.0000 0.0000 0.2606 1 Tc Tc2 2 0.0000 0.0000 0.7390 1 Tc Tc3 2 0.0000 0.5000 0.9920 1 ]

ALEX_PBE

agm005016977

ErGe2PdRh

data_[Er2Ge4Pd2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1506] _cell_length_b [4.1506] _cell_length_c [10.3796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ErGe2PdRh] _chemical_formula_sum '[Er2 Ge4 Pd2 Rh2]' _cell_volume [178.8134] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.3829 1 Pd Pd2 2 0.0000 0.5000 0.7500 1 Rh Rh3 2 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm003007774

Te2As2P

data_[Te4As4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9324] _cell_length_b [7.9324] _cell_length_c [3.9050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Te2As2P] _chemical_formula_sum '[Te4 As4 P2]' _cell_volume [245.7130] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 4 0.2023 0.2977 0.0000 1 As As1 4 0.1261 0.6261 0.5000 1 P P2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004903468

LaTa(BiO4)2

data_[La2Ta2Bi4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.1738] _cell_length_b [7.2972] _cell_length_c [7.0495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LaTa(BiO4)2] _chemical_formula_sum '[La2 Ta2 Bi4 O16]' _cell_volume [369.0304] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Ta Ta1 2 0.0000 0.5000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.2593 1 O O3 8 0.1852 0.5000 0.2890 1 O O4 4 0.0000 0.1773 0.0000 1 O O5 4 0.0000 0.2163 0.5000 1 ]

OQMD

1339791

Hf5Pd3

data_[Hf10Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.1518] _cell_length_b [8.1518] _cell_length_c [5.4002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Hf5Pd3] _chemical_formula_sum '[Hf10 Pd6]' _cell_volume [310.7747] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.2405 0.2500 1 Hf Hf1 4 0.3333 0.6667 0.5000 1 Pd Pd2 6 0.0000 0.3981 0.7500 1 ]

ALEX_PBE

agm001571279

KHf2ZrS

data_[K1Hf2Zr1S1] 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 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1229] _cell_length_b [5.1229] _cell_length_c [6.0287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KHf2ZrS] _chemical_formula_sum '[K1 Hf2 Zr1 S1]' _cell_volume [158.2174] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Hf Hf1 2 0.0000 0.5000 0.0000 1 Zr Zr2 1 0.0000 0.0000 0.0000 1 S S3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003435416

DyCd2Ag3

data_[Dy2Cd4Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.8180] _cell_length_b [4.8180] _cell_length_c [12.6922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [DyCd2Ag3] _chemical_formula_sum '[Dy2 Cd4 Ag6]' _cell_volume [255.1471] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.2500 1 Cd Cd1 4 0.3333 0.6667 0.9055 1 Ag Ag2 4 0.3333 0.6667 0.1365 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004738904

Pm2Y2HoTm

data_[Pm4Y4Ho2Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.0440] _cell_length_b [5.6460] _cell_length_c [9.7530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Pm2Y2HoTm] _chemical_formula_sum '[Pm4 Y4 Ho2 Tm2]' _cell_volume [387.8864] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.2500 0.0000 0.1488 1 Pm Pm1 2 0.2500 0.5000 0.6831 1 Y Y2 2 0.0000 0.0000 0.5000 1 Y Y3 2 0.2500 0.5000 0.3440 1 Ho Ho4 2 0.2500 0.0000 0.8202 1 Tm Tm5 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm004400373

AgMoAu

data_[Ag1Mo1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.8485] _cell_length_b [2.8485] _cell_length_c [7.2840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AgMoAu] _chemical_formula_sum '[Ag1 Mo1 Au1]' _cell_volume [51.1840] _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 [ Ag Ag0 1 0.0000 0.0000 0.9968 1 Mo Mo1 1 0.6667 0.3333 0.6631 1 Au Au2 1 0.3333 0.6667 0.3401 1 ]

ALEX_PBE

agm003004652

Zn2Ni2Ir

data_[Zn4Ni4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8755] _cell_length_b [6.8755] _cell_length_c [2.6940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zn2Ni2Ir] _chemical_formula_sum '[Zn4 Ni4 Ir2]' _cell_volume [127.3554] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.1293 0.3707 0.0000 1 Ni Ni1 4 0.1702 0.6702 0.5000 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004837950

Tm4SbAsPb2

data_[Tm4Sb1As1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1434] _cell_length_b [4.0896] _cell_length_c [8.0324] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tm4SbAsPb2] _chemical_formula_sum '[Tm4 Sb1 As1 Pb2]' _cell_volume [224.4400] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.2535 0.0000 0.7273 1 Tm Tm1 2 0.2716 0.5000 0.2814 1 Sb Sb2 1 0.0000 0.5000 0.5000 1 As As3 1 0.5000 0.0000 0.5000 1 Pb Pb4 1 0.0000 0.0000 0.0000 1 Pb Pb5 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm004914042

Rb2TlVCl8

data_[Rb2Tl1V1Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6197] _cell_length_b [7.1833] _cell_length_c [8.3827] _cell_angle_alpha [89.6299] _cell_angle_beta [89.5604] _cell_angle_gamma [88.8461] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Rb2TlVCl8] _chemical_formula_sum '[Rb2 Tl1 V1 Cl8]' _cell_volume [398.5086] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.4920 0.4997 0.7631 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 V V2 1 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.1697 0.7179 0.0054 1 Cl Cl4 2 0.2134 0.1126 0.2001 1 Cl Cl5 2 0.2164 0.6851 0.4964 1 Cl Cl6 2 0.2169 0.1052 0.7951 1 ]

ALEX_PBE

agm004775674

SrCa2RhO4

data_[Sr4Ca8Rh4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3518] _cell_length_b [11.9806] _cell_length_c [11.7199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrCa2RhO4] _chemical_formula_sum '[Sr4 Ca8 Rh4 O16]' _cell_volume [470.6279] _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 0.1247 0.2500 1 Ca Ca1 8 0.0000 0.3723 0.0430 1 Rh Rh2 4 0.0000 0.1396 0.7500 1 O O3 8 0.0000 0.2657 0.6239 1 O O4 4 0.0000 0.0000 0.0000 1 O O5 4 0.0000 0.4661 0.2500 1 ]

ALEX_PBE

agm005636926

Nd9Y2Er3

data_[Nd18Y4Er6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.0593] _cell_length_b [9.0593] _cell_length_c [14.0764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Nd9Y2Er3] _chemical_formula_sum '[Nd18 Y4 Er6]' _cell_volume [1000.4847] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 12 0.1323 0.7261 0.5423 1 Nd Nd1 6 0.0806 0.4813 0.7500 1 Y Y2 4 0.3333 0.6667 0.1424 1 Er Er3 6 0.0764 0.2490 0.2500 1 ]

ALEX_PBE

agm003899428

La2TeOs

data_[La2Te1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3337] _cell_length_b [5.3337] _cell_length_c [3.7443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2TeOs] _chemical_formula_sum '[La2 Te1 Os1]' _cell_volume [106.5205] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003471334

K2IrI5

data_[K4Ir2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [8.4032] _cell_length_b [8.4032] _cell_length_c [9.7745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [K2IrI5] _chemical_formula_sum '[K4 Ir2 I10]' _cell_volume [690.2132] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.2567 1 Ir Ir1 2 0.0000 0.0000 0.9902 1 I I2 8 0.2240 0.2240 0.0115 1 I I3 2 0.0000 0.0000 0.7273 1 ]

ALEX_PBE

agm005102780

Ce2GeS

data_[Ce6Ge3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0690] _cell_length_b [4.0690] _cell_length_c [21.6758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ce2GeS] _chemical_formula_sum '[Ce6 Ge3 S3]' _cell_volume [310.7939] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0821 1 Ce Ce1 3 0.0000 0.0000 0.2518 1 Ge Ge2 3 0.0000 0.0000 0.6682 1 S S3 3 0.0000 0.0000 0.4979 1 ]

ALEX_PBE

agm004911218

Na2PmTlF8

data_[Na2Pm1Tl1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8823] _cell_length_b [5.6038] _cell_length_c [7.7779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Na2PmTlF8] _chemical_formula_sum '[Na2 Pm1 Tl1 F8]' _cell_volume [169.2129] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.2420 1 Pm Pm1 1 0.5000 0.0000 0.5000 1 Tl Tl2 1 0.5000 0.0000 0.0000 1 F F3 4 0.5000 0.2337 0.2451 1 F F4 2 0.0000 0.2318 0.0000 1 F F5 2 0.0000 0.2378 0.5000 1 ]

QE_TB

JQE-685546

Bi2Os

data_[Bi2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.9983] _cell_length_b [3.9987] _cell_length_c [5.5139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Bi2Os] _chemical_formula_sum '[Bi2 Os1]' _cell_volume [110.2049] _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 [ Bi Bi0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.0000 0.0000 0.4000 1 Os Os2 1 0.4000 0.0000 0.0000 1 ]

ALEX_PBE

agm002417545

RbSc3Be

data_[Rb1Sc3Be1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9896] _cell_length_b [4.9896] _cell_length_c [4.9896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbSc3Be] _chemical_formula_sum '[Rb1 Sc3 Be1]' _cell_volume [124.2230] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Sc Sc1 3 0.0000 0.0000 0.5000 1 Be Be2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm005442766

Mg4TcCl

data_[Mg16Tc4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8664] _cell_length_b [7.8664] _cell_length_c [7.8664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg4TcCl] _chemical_formula_sum '[Mg16 Tc4 Cl4]' _cell_volume [486.7664] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 16 0.1232 0.3768 0.8768 1 Tc Tc1 4 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001512990

HfZnB2Sb

data_[Hf1Zn1B2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4739] _cell_length_b [4.4739] _cell_length_c [5.1436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfZnB2Sb] _chemical_formula_sum '[Hf1 Zn1 B2 Sb1]' _cell_volume [102.9528] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 B B2 2 0.0000 0.5000 0.0000 1 Sb Sb3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001283701

LaTm3

data_[La2Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6497] _cell_length_b [11.3400] _cell_length_c [6.2084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LaTm3] _chemical_formula_sum '[La2 Tm6]' _cell_volume [256.9518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0083 1 Tm Tm1 4 0.0000 0.2543 0.6622 1 Tm Tm2 2 0.0000 0.0000 0.0007 1 ]

ALEX_PBE

agm001218564

UGe2P

data_[U1Ge2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9520] _cell_length_b [3.9520] _cell_length_c [4.5122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [UGe2P] _chemical_formula_sum '[U1 Ge2 P1]' _cell_volume [70.4727] _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 [ U U0 1 0.0000 0.0000 0.5000 1 Ge Ge1 2 0.0000 0.5000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004165774

Al2TeOs

data_[Al4Te2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.0384] _cell_length_b [5.1669] _cell_length_c [9.6922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Al2TeOs] _chemical_formula_sum '[Al4 Te2 Os2]' _cell_volume [152.1582] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.0327 1 Al Al1 2 0.0000 0.5000 0.2727 1 Te Te2 2 0.0000 0.5000 0.7147 1 Os Os3 2 0.0000 0.0000 0.4799 1 ]

ALEX_SCAN

agm004117971

Sb2MoBr

data_[Sb4Mo2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1706] _cell_length_b [4.8216] _cell_length_c [12.1133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sb2MoBr] _chemical_formula_sum '[Sb4 Mo2 Br2]' _cell_volume [185.1837] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.3133 1 Mo Mo1 2 0.0000 0.5000 0.0000 1 Br Br2 2 0.0000 0.5000 0.5000 1 ]