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	agm004950899	LiSc2BiO6	data_[Li3Sc6Bi3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.4365] _cell_length_b [5.4365] _cell_length_c [14.7113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [LiSc2BiO6] _chemical_formula_sum '[Li3 Sc6 Bi3 O18]' _cell_volume [376.5525] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.7983 1 Sc Sc1 3 0.0000 0.0000 0.0207 1 Sc Sc2 3 0.0000 0.0000 0.5196 1 Bi Bi3 3 0.0000 0.0000 0.3150 1 O O4 9 0.0291 0.3560 0.5859 1 O O5 9 0.0505 0.6883 0.0832 1 ]
ALEX_PBE	agm004553284	Li2Tb(DyIn)2	data_[Li6Tb3Dy6In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8551] _cell_length_b [4.8551] _cell_length_c [26.3939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Tb(DyIn)2] _chemical_formula_sum '[Li6 Tb3 Dy6 In6]' _cell_volume [538.8038] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.3961 1 Tb Tb1 3 0.0000 0.0000 0.0000 1 Dy Dy2 6 0.0000 0.0000 0.1276 1 In In3 6 0.0000 0.0000 0.2620 1 ]
ALEX_PBE	agm003477605	AcBi2Se5	data_[Ac4Bi8Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.0878] _cell_length_b [8.0878] _cell_length_c [13.3569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [AcBi2Se5] _chemical_formula_sum '[Ac4 Bi8 Se20]' _cell_volume [873.7096] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.2500 1 Bi Bi1 8 0.1704 0.3296 0.0000 1 Se Se2 16 0.1607 0.3393 0.3476 1 Se Se3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001541169	NaCa2AlC	data_[Na1Ca2Al1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3371] _cell_length_b [5.3371] _cell_length_c [4.0341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaCa2AlC] _chemical_formula_sum '[Na1 Ca2 Al1 C1]' _cell_volume [114.9126] _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 1 0.5000 0.5000 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.0000 1 Al Al2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004439262	AuSe	data_[Au4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.0434] _cell_length_b [5.5997] _cell_length_c [10.3686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [AuSe] _chemical_formula_sum '[Au4 Se4]' _cell_volume [234.7635] _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 [ Au Au0 4 0.0000 0.2500 0.3368 1 Se Se1 4 0.0000 0.2500 0.0199 1 ]
OQMD	1044912	CrNi2Te	data_[Cr4Ni8Te4] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0715] _cell_length_b [6.0715] _cell_length_c [6.0715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrNi2Te] _chemical_formula_sum '[Cr4 Ni8 Te4]' _cell_volume [223.8173] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Te Te3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN	agm003018250	Si2Ni2Pt	data_[Si4Ni4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4818] _cell_length_b [6.4818] _cell_length_c [2.8533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Si2Ni2Pt] _chemical_formula_sum '[Si4 Ni4 Pt2]' _cell_volume [119.8777] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.1486 0.3514 0.0000 1 Ni Ni1 4 0.1394 0.6394 0.5000 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002937416	Tl(NiPb)2	data_[Tl2Ni4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7716] _cell_length_b [4.7716] _cell_length_c [10.1759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tl(NiPb)2] _chemical_formula_sum '[Tl2 Ni4 Pb4]' _cell_volume [231.6832] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.3840 1 Pb Pb2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm001155646	TmPu2Co	data_[Tm1Pu2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3806] _cell_length_b [3.3806] _cell_length_c [8.1207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmPu2Co] _chemical_formula_sum '[Tm1 Pu2 Co1]' _cell_volume [92.8051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.5000 1 Pu Pu1 2 0.5000 0.5000 0.1915 1 Co Co2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004844481	Sr2PuUP4	data_[Sr2Pu1U1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pu 1.2800 1.7500 0.9675 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1606] _cell_length_b [4.1382] _cell_length_c [7.2896] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1298] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sr2PuUP4] _chemical_formula_sum '[Sr2 Pu1 U1 P4]' _cell_volume [204.0786] _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 0.0000 0.0000 0.5000 1 Sr Sr1 1 0.5000 0.5000 0.5000 1 Pu Pu2 1 0.0000 0.5000 0.0000 1 U U3 1 0.5000 0.0000 0.0000 1 P P4 2 0.2449 0.0000 0.2103 1 P P5 2 0.2706 0.5000 0.7898 1 ]
MP	mp-541193	Hg7Cl2O3	data_[Hg28Cl8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.6368] _cell_length_b [11.9707] _cell_length_c [14.8602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [Hg7Cl2O3] _chemical_formula_sum '[Hg28 Cl8 O12]' _cell_volume [1180.5959] _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 [ Hg Hg0 8 0.3191 0.7099 0.1298 1 Hg Hg1 8 0.4678 0.1164 0.5793 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.1340 0.0362 0.7500 1 Hg Hg4 4 0.1619 0.2454 0.2500 1 Cl Cl5 4 0.0752 0.2500 0.0000 1 Cl Cl6 4 0.3332 0.0572 0.2500 1 O O7 8 0.2837 0.5304 0.0527 1 O O8 4 0.1443 0.6416 0.2500 1 ]
ALEX_PBE	agm005289454	Mg14CuSn	data_[Mg14Cu1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.3281] _cell_length_b [6.3281] _cell_length_c [10.0854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Mg14CuSn] _chemical_formula_sum '[Mg14 Cu1 Sn1]' _cell_volume [349.7605] _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 6 0.1640 0.8360 0.2408 1 Mg Mg1 3 0.0013 0.5007 0.5000 1 Mg Mg2 3 0.5025 0.0051 0.0000 1 Mg Mg3 2 0.6667 0.3333 0.2533 1 Cu Cu4 1 0.0000 0.0000 0.0000 1 Sn Sn5 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001965845	USbP2	data_[U3Sb3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9855] _cell_length_b [3.9855] _cell_length_c [24.3957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [USbP2] _chemical_formula_sum '[U3 Sb3 P6]' _cell_volume [335.5816] _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 [ U U0 3 -0.0000 -0.0000 0.5000 1 Sb Sb1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.1103 1 ]
ALEX_PBE	agm005610170	Sr2Cd5Pd3	data_[Sr8Cd20Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.6489] _cell_length_b [26.9162] _cell_length_c [7.5567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sr2Cd5Pd3] _chemical_formula_sum '[Sr8 Cd20 Pd12]' _cell_volume [945.5765] _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 0.0240 0.7283 1 Sr Sr1 4 0.0000 0.3241 0.7901 1 Cd Cd2 4 0.0000 0.1006 0.0966 1 Cd Cd3 4 0.0000 0.2072 0.5986 1 Cd Cd4 4 0.0000 0.2079 0.9873 1 Cd Cd5 4 0.0000 0.3726 0.2513 1 Cd Cd6 4 0.0000 0.4465 0.9004 1 Pd Pd7 4 0.0000 0.1105 0.4730 1 Pd Pd8 4 0.0000 0.2671 0.2940 1 Pd Pd9 4 0.0000 0.4527 0.5156 1 ]
JARVIS-DFT	JVASP-69566	Be2TcIr	data_[Be8Tc4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6292] _cell_length_b [5.6292] _cell_length_c [5.6292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2TcIr] _chemical_formula_sum '[Be8 Tc4 Ir4]' _cell_volume [178.3790] _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 8 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001206943	LuGa2Sb	data_[Lu1Ga2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4950] _cell_length_b [4.4950] _cell_length_c [4.2954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LuGa2Sb] _chemical_formula_sum '[Lu1 Ga2 Sb1]' _cell_volume [86.7903] _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 [ Lu Lu0 1 0.5000 0.5000 0.5000 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003499307	Ag(GeAu3)2	data_[Ag4Ge8Au24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.7010] _cell_length_b [9.8655] _cell_length_c [7.4013] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3793] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ag(GeAu3)2] _chemical_formula_sum '[Ag4 Ge8 Au24]' _cell_volume [705.1343] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.1344 0.7500 1 Ge Ge1 8 0.2121 0.4524 0.0538 1 Au Au2 8 0.0646 0.3802 0.6209 1 Au Au3 8 0.1104 0.1078 0.4901 1 Au Au4 8 0.1688 0.2215 0.1987 1 ]
ALEX_SCAN	agm002257510	UBi2	data_[U4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.7770] _cell_length_b [7.7770] _cell_length_c [5.5025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [UBi2] _chemical_formula_sum '[U4 Bi8]' _cell_volume [332.7995] _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 [ U U0 4 0.0000 0.0000 0.2500 1 Bi Bi1 8 0.1582 0.3418 0.5000 1 ]
OQMD	496766	CaDy2Sn	data_[Ca4Dy8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6858] _cell_length_b [7.6858] _cell_length_c [7.6858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaDy2Sn] _chemical_formula_sum '[Ca4 Dy8 Sn4]' _cell_volume [454.0144] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Dy Dy1 8 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005711385	La5Y3Sb8	data_[La15Y9Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0847] _cell_length_b [9.0847] _cell_length_c [22.2100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La5Y3Sb8] _chemical_formula_sum '[La15 Y9 Sb24]' _cell_volume [1587.4576] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 9 0.0000 0.5000 0.0000 1 La La1 3 -0.0000 -0.0000 0.5000 1 La La2 3 0.0000 0.0000 0.0000 1 Y Y3 9 0.0000 0.5000 0.5000 1 Sb Sb4 18 0.0057 0.5029 0.7529 1 Sb Sb5 6 0.0000 0.0000 0.2458 1 ]
ALEX_PBE	agm006077402	Y5TmCd6	data_[Y10Tm2Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2811] _cell_length_b [15.8839] _cell_length_c [7.4935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y5TmCd6] _chemical_formula_sum '[Y10 Tm2 Cd12]' _cell_volume [628.5891] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.3324 0.5000 1 Y Y1 4 0.0000 0.3341 0.0000 1 Y Y2 2 0.0000 0.0000 0.5000 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 Cd Cd4 8 0.0000 0.1657 0.2476 1 Cd Cd5 4 0.0000 0.5000 0.2480 1 ]
ALEX_PBE	agm001721766	CaCrIN2	data_[Ca1Cr1I1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9755] _cell_length_b [3.9755] _cell_length_c [5.3546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaCrIN2] _chemical_formula_sum '[Ca1 Cr1 I1 N2]' _cell_volume [84.6285] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005471094	TlCoIr4	data_[Tl4Co4Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3904] _cell_length_b [7.3904] _cell_length_c [7.3904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlCoIr4] _chemical_formula_sum '[Tl4 Co4 Ir16]' _cell_volume [403.6502] _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 [ Tl Tl0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.2500 0.2500 0.2500 1 Ir Ir2 16 0.1246 0.1246 0.8754 1 ]
OQMD	1715137	MnHg2F8	data_[Mn2Hg4F16] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [4.8424] _cell_length_b [4.8424] _cell_length_c [11.3680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [MnHg2F8] _chemical_formula_sum '[Mn2 Hg4 F16]' _cell_volume [266.5682] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.3357 1 F F2 8 0.1463 0.2093 0.8334 1 F F3 8 0.1900 0.6931 0.4641 1 ]
ALEX_PBE	agm001979487	BaEu2Si	data_[Ba3Eu6Si3] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0320] _cell_length_b [4.0320] _cell_length_c [34.6251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaEu2Si] _chemical_formula_sum '[Ba3 Eu6 Si3]' _cell_volume [487.4759] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Eu Eu1 6 0.0000 0.0000 0.1116 1 Si Si2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD	1559791	GdHoPb2	data_[Gd2Ho2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.4431] _cell_length_b [4.5129] _cell_length_c [11.6844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [GdHoPb2] _chemical_formula_sum '[Gd2 Ho2 Pb4]' _cell_volume [234.2843] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.0000 0.6296 1 Ho Ho1 2 0.5000 0.0000 0.3703 1 Pb Pb2 2 0.0000 0.0000 0.8993 1 Pb Pb3 2 0.5000 0.0000 0.1007 1 ]
OQMD	353091	SrPmO3	data_[Sr1Pm1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3859] _cell_length_b [4.3859] _cell_length_c [4.3859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrPmO3] _chemical_formula_sum '[Sr1 Pm1 O3]' _cell_volume [84.3649] _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 0.5000 0.5000 0.5000 1 Pm Pm1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm005785412	Na12HgPb2	data_[Na24Hg2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.7038] _cell_length_b [6.7038] _cell_length_c [23.5023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [Na12HgPb2] _chemical_formula_sum '[Na24 Hg2 Pb4]' _cell_volume [1056.2039] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.1799 0.3201 0.4315 1 Na Na1 8 0.2500 0.2500 0.0859 1 Na Na2 4 0.0000 0.0000 0.1895 1 Na Na3 4 0.0000 0.0000 0.3157 1 Hg Hg4 2 0.0000 0.5000 0.0000 1 Pb Pb5 4 0.0000 0.5000 0.2026 1 ]
MP	mp-1098703	CeSe2	data_[Ce8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I2_12_12_1] _cell_length_a [6.8980] _cell_length_b [7.5427] _cell_length_c [25.7887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [24] _chemical_formula_structural [CeSe2] _chemical_formula_sum '[Ce8 Se16]' _cell_volume [1341.7748] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.2500 0.3114 1 Ce Ce1 4 0.0000 0.2500 0.5610 1 Se Se2 8 0.2390 0.4275 0.6274 1 Se Se3 4 0.1731 0.0000 0.2500 1 Se Se4 4 0.2500 0.0586 0.5000 1 ]
ALEX_PBE	agm005885238	Co2NiI8	data_[Co4Ni2I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7265] _cell_length_b [10.7498] _cell_length_c [6.7421] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6698] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Co2NiI8] _chemical_formula_sum '[Co4 Ni2 I16]' _cell_volume [914.1193] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.1879 0.0000 0.6339 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 I I2 8 0.0913 0.1758 0.7845 1 I I3 4 0.1184 0.5000 0.2628 1 I I4 4 0.1760 0.0000 0.2574 1 ]
OQMD	412928	GaCo2Bi	data_[Ga4Co8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2583] _cell_length_b [6.2583] _cell_length_c [6.2583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GaCo2Bi] _chemical_formula_sum '[Ga4 Co8 Bi4]' _cell_volume [245.1162] _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 [ Ga Ga0 4 0.0000 0.0000 0.0000 1 Co Co1 8 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm003261907	Mo3W	data_[Mo6W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.0009] _cell_length_b [5.0009] _cell_length_c [5.0009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Mo3W] _chemical_formula_sum '[Mo6 W2]' _cell_volume [125.0650] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.2500 0.5000 1 W W1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004754068	RbDy(SbAu)2	data_[Rb1Dy1Sb2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6725] _cell_length_b [4.6725] _cell_length_c [9.5277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [RbDy(SbAu)2] _chemical_formula_sum '[Rb1 Dy1 Sb2 Au2]' _cell_volume [180.1427] _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 Dy Dy1 1 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.3333 0.6667 0.7196 1 Au Au3 2 0.3333 0.6667 0.3352 1 ]
ALEX_PBE	agm006031647	TbPa3Se4	data_[Tb2Pa6Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.5004] _cell_length_b [11.5213] _cell_length_c [3.8923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TbPa3Se4] _chemical_formula_sum '[Tb2 Pa6 Se8]' _cell_volume [381.1979] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.2500 0.2500 0.5000 1 Pa Pa2 2 0.0000 0.5000 0.0000 1 Se Se3 4 0.0000 0.2477 0.0000 1 Se Se4 4 0.2465 0.0000 0.5000 1 ]
ALEX_PBE	agm002669652	Rb2CoF	data_[Rb8Co4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0347] _cell_length_b [8.0347] _cell_length_c [8.0347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2CoF] _chemical_formula_sum '[Rb8 Co4 F4]' _cell_volume [518.6930] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Co Co1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005666717	K2Zn4Ag5	data_[K8Zn16Ag20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.0922] _cell_length_b [10.3768] _cell_length_c [15.9787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [K2Zn4Ag5] _chemical_formula_sum '[K8 Zn16 Ag20]' _cell_volume [1010.1335] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0000 0.0000 0.1357 1 Zn Zn1 16 0.0000 0.1515 0.3698 1 Ag Ag2 8 0.2500 0.2500 0.0000 1 Ag Ag3 8 0.2500 0.2500 0.2500 1 Ag Ag4 4 0.0000 0.0000 0.5000 1 ]
MP	mp-1254166	ZnCoSiO5	data_[Zn2Co2Si2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3696] _cell_length_b [5.4494] _cell_length_c [6.8495] _cell_angle_alpha [106.5791] _cell_angle_beta [107.2887] _cell_angle_gamma [99.6129] _symmetry_Int_Tables_number [2] _chemical_formula_structural [ZnCoSiO5] _chemical_formula_sum '[Zn2 Co2 Si2 O10]' _cell_volume [176.3336] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.2722 0.6419 0.7380 1 Co Co1 1 0.0000 0.0000 0.0000 1 Co Co2 1 0.0000 0.0000 0.5000 1 Si Si3 2 0.3353 0.6407 0.2489 1 O O4 2 0.0869 0.9292 0.7554 1 O O5 2 0.1693 0.6907 0.4164 1 O O6 2 0.2382 0.7687 0.0593 1 O O7 2 0.3143 0.3116 0.1407 1 O O8 2 0.3432 0.2684 0.6215 1 ]
ALEX_PBE	agm003553420	YTm4Sc3	data_[Y2Tm8Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [10.8103] _cell_length_b [6.9648] _cell_length_c [6.0267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [YTm4Sc3] _chemical_formula_sum '[Y2 Tm8 Sc6]' _cell_volume [453.7577] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.8692 0.2718 1 Tm Tm1 4 0.2469 0.1312 0.1088 1 Tm Tm2 2 0.0000 0.1300 0.7669 1 Tm Tm3 2 0.0000 0.6184 0.7764 1 Sc Sc4 4 0.2494 0.3801 0.6037 1 Sc Sc5 2 0.0000 0.3789 0.2750 1 ]
QE_TB	JQE-224145	BeIn	data_[Be1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8810] _cell_length_b [3.0476] _cell_length_c [3.7664] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4337] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BeIn] _chemical_formula_sum '[Be1 In1]' _cell_volume [32.4135] _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 0.0012 0.0000 0.5972 1 In In1 1 0.5742 0.5000 0.0680 1 ]
ALEX_SCAN	agm003839151	AlMo2As	data_[Al2Mo4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3320] _cell_length_b [4.2813] _cell_length_c [8.3662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [AlMo2As] _chemical_formula_sum '[Al2 Mo4 As2]' _cell_volume [119.3472] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5030 1 Mo Mo1 2 0.0000 0.0000 0.2550 1 Mo Mo2 2 0.0000 0.5000 0.0005 1 As As3 2 0.0000 0.0000 0.7416 1 ]
ALEX_PBE	agm001908439	LiZrTiNb	data_[Li4Zr4Ti4Nb4] 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 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6100] _cell_length_b [6.6100] _cell_length_c [6.6100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiZrTiNb] _chemical_formula_sum '[Li4 Zr4 Ti4 Nb4]' _cell_volume [288.7992] _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 Zr Zr1 4 0.2500 0.2500 0.2500 1 Ti Ti2 4 0.2500 0.2500 0.7500 1 Nb Nb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001569986	HfInCo2Br	data_[Hf1In1Co2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3237] _cell_length_b [4.3237] _cell_length_c [5.5367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfInCo2Br] _chemical_formula_sum '[Hf1 In1 Co2 Br1]' _cell_volume [103.5045] _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 0.5000 1 In In1 1 0.5000 0.5000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm004599851	Y6BiP2Se3	data_[Y12Bi2P4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.0520] _cell_length_b [4.1114] _cell_length_c [8.3366] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0783] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y6BiP2Se3] _chemical_formula_sum '[Y12 Bi2 P4 Se6]' _cell_volume [602.6797] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0104 0.0000 0.2697 1 Y Y1 4 0.1735 0.5000 0.5732 1 Y Y2 4 0.1745 0.5000 0.1115 1 Bi Bi3 2 0.0000 0.5000 0.0000 1 P P4 4 0.1686 0.0000 0.3381 1 Se Se5 4 0.1625 0.0000 0.8342 1 Se Se6 2 0.0000 0.5000 0.5000 1 ]
OQMD	328371	NbS	data_[Nb3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1464] _cell_length_b [3.1464] _cell_length_c [11.1467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbS] _chemical_formula_sum '[Nb3 S3]' _cell_volume [95.5657] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 3 0.0000 0.0000 0.0000 1 S S1 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm004934366	Pm6Sn2CO	data_[Pm24Sn8C4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.9842] _cell_length_b [9.9842] _cell_length_c [9.9842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm6Sn2CO] _chemical_formula_sum '[Pm24 Sn8 C4 O4]' _cell_volume [995.2673] _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 24 0.0000 0.0000 0.2485 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 C C2 4 0.0000 0.0000 0.0000 1 O O3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004612503	K3Rb(UTe3)2	data_[K6Rb2U4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.1068] _cell_length_b [4.6167] _cell_length_c [10.1138] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7966] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Rb(UTe3)2] _chemical_formula_sum '[K6 Rb2 U4 Te12]' _cell_volume [952.8570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1544 0.0000 0.8364 1 Rb Rb1 2 0.0000 0.5000 0.0000 1 K K2 2 0.0000 0.5000 0.5000 1 U U3 4 0.1690 0.0000 0.3374 1 Te Te4 4 0.0254 0.0000 0.2733 1 Te Te5 4 0.1772 0.5000 0.1376 1 Te Te6 4 0.1776 0.5000 0.5545 1 ]
ALEX_PBE	agm002771176	VHgN2	data_[V3Hg3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9641] _cell_length_b [2.9641] _cell_length_c [19.6199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [VHgN2] _chemical_formula_sum '[V3 Hg3 N6]' _cell_volume [149.2821] _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 [ V V0 3 -0.0000 -0.0000 0.5000 1 Hg Hg1 3 0.0000 0.0000 0.0000 1 N N2 6 0.0000 0.0000 0.8871 1 ]
ALEX_PBE	agm003813556	IrWBr2	data_[Ir1W1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0337] _cell_length_b [3.0337] _cell_length_c [9.0861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [IrWBr2] _chemical_formula_sum '[Ir1 W1 Br2]' _cell_volume [83.6205] _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 [ Ir Ir0 1 0.0000 0.0000 0.5467 1 W W1 1 0.5000 0.5000 0.7204 1 Br Br2 1 0.0000 0.0000 0.9190 1 Br Br3 1 0.5000 0.5000 0.3139 1 ]
ALEX_PBE	agm006074387	Sc6RuRh5	data_[Sc12Ru2Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5640] _cell_length_b [13.7224] _cell_length_c [6.4180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sc6RuRh5] _chemical_formula_sum '[Sc12 Ru2 Rh10]' _cell_volume [401.9600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.0000 0.1654 0.2485 1 Sc Sc1 4 0.0000 0.5000 0.2473 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.3328 0.5000 1 Rh Rh4 4 0.0000 0.3329 0.0000 1 Rh Rh5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001015712	LiPmRu	data_[Li4Pm4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7799] _cell_length_b [3.7799] _cell_length_c [20.9623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LiPmRu] _chemical_formula_sum '[Li4 Pm4 Ru4]' _cell_volume [299.5038] _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 0.4341 1 Pm Pm1 4 0.0000 0.0000 0.1611 1 Ru Ru2 4 0.0000 0.0000 0.2861 1 ]
MP	mp-1080257	CeSe2	data_[Ce8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [11.1474] _cell_length_b [13.6184] _cell_length_c [9.0749] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2344] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [CeSe2] _chemical_formula_sum '[Ce8 Se16]' _cell_volume [1355.7406] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0035 0.0399 0.0013 1 Ce Ce1 4 0.4515 0.0851 0.5848 1 Se Se2 4 0.0241 0.4640 0.3780 1 Se Se3 4 0.0478 0.2358 0.0396 1 Se Se4 4 0.2025 0.0784 0.5284 1 Se Se5 4 0.3754 0.4859 0.2184 1 ]
ALEX_PBE	agm003774179	HfGa6Tc	data_[Hf3Ga18Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0183] _cell_length_b [9.0183] _cell_length_c [6.2533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfGa6Tc] _chemical_formula_sum '[Hf3 Ga18 Tc3]' _cell_volume [440.4388] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 0.0000 0.0000 0.5000 1 Ga Ga1 18 0.0329 0.5164 0.7967 1 Tc Tc2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005687578	Hf2FeCo3	data_[Hf6Fe3Co9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9425] _cell_length_b [4.9425] _cell_length_c [11.6800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2FeCo3] _chemical_formula_sum '[Hf6 Fe3 Co9]' _cell_volume [247.0969] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 6 0.0000 0.0000 0.3732 1 Fe Fe1 3 0.0000 0.0000 0.0000 1 Co Co2 9 0.0000 0.5000 0.5000 1 ]
OQMD	1030154	PrSbAsO	data_[Pr2Sb2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.7389] _cell_length_b [4.7389] _cell_length_c [7.8593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PrSbAsO] _chemical_formula_sum '[Pr2 Sb2 As2 O2]' _cell_volume [176.5012] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.9345 1 As As2 2 0.0000 0.5000 0.2826 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003809938	KRuPt	data_[K1Ru1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.9458] _cell_length_b [4.9458] _cell_length_c [2.6824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [KRuPt] _chemical_formula_sum '[K1 Ru1 Pt1]' _cell_volume [56.8224] _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 Ru Ru1 1 0.3333 0.6667 0.0000 1 Pt Pt2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE	agm005829617	TbThCo3	data_[Tb4Th4Co12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9540] _cell_length_b [24.0896] _cell_length_c [3.9616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbThCo3] _chemical_formula_sum '[Tb4 Th4 Co12]' _cell_volume [377.3392] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2956 0.7500 1 Th Th1 4 0.0000 0.4290 0.2500 1 Co Co2 4 0.0000 0.0242 0.2500 1 Co Co3 4 0.0000 0.1209 0.2500 1 Co Co4 4 0.0000 0.1682 0.7500 1 ]
ALEX_PBE	agm003902270	K2LiCu	data_[K4Li2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5351] _cell_length_b [5.1930] _cell_length_c [12.8948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [K2LiCu] _chemical_formula_sum '[K4 Li2 Cu2]' _cell_volume [303.6862] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4030 1 K K1 2 0.5000 0.0000 0.1097 1 Li Li2 2 0.5000 0.0000 0.7931 1 Cu Cu3 2 0.0000 0.0000 0.6977 1 ]
ALEX_PBE	agm005944370	NdHo3Ag4	data_[Nd1Ho3Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1680] _cell_length_b [5.1680] _cell_length_c [7.3213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdHo3Ag4] _chemical_formula_sum '[Nd1 Ho3 Ag4]' _cell_volume [195.5383] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.5000 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 Ho Ho2 1 0.0000 0.0000 0.5000 1 Ho Ho3 1 0.5000 0.5000 0.0000 1 Ag Ag4 4 0.0000 0.5000 0.2393 1 ]
ALEX_PBE	agm003417503	Pu2PaRu3	data_[Pu4Pa2Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6263] _cell_length_b [5.2890] _cell_length_c [10.0697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pu2PaRu3] _chemical_formula_sum '[Pu4 Pa2 Ru6]' _cell_volume [246.3892] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.3421 1 Pa Pa1 2 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.5000 0.3039 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN	agm003193799	TcRh4	data_[Tc2Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [5.9808] _cell_length_b [5.9808] _cell_length_c [3.7733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [TcRh4] _chemical_formula_sum '[Tc2 Rh8]' _cell_volume [134.9709] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.0000 1 Rh Rh1 8 0.1036 0.7038 0.5000 1 ]
MP	mp-1080364	CeSe2	data_[Ce8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnnn] _cell_length_a [7.6095] _cell_length_b [13.5758] _cell_length_c [15.5327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [48] _chemical_formula_structural [CeSe2] _chemical_formula_sum '[Ce8 Se16]' _cell_volume [1604.5932] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.2056 0.1603 0.0960 1 Se Se1 4 0.0000 0.0000 0.1261 1 Se Se2 4 0.0000 0.2797 0.0000 1 Se Se3 4 0.0000 0.3684 0.5000 1 Se Se4 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm005797368	Sm6CdPt2	data_[Sm24Cd4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.5862] _cell_length_b [9.9550] _cell_length_c [10.7036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm6CdPt2] _chemical_formula_sum '[Sm24 Cd4 Pt8]' _cell_volume [1021.4533] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.3024 0.2366 1 Sm Sm1 8 0.1961 0.0000 0.1714 1 Sm Sm2 8 0.2103 0.1811 0.5000 1 Cd Cd3 2 0.0000 0.5000 0.0000 1 Cd Cd4 2 0.0000 0.5000 0.5000 1 Pt Pt5 4 0.0000 0.0000 0.3675 1 Pt Pt6 4 0.0000 0.1600 0.0000 1 ]
ALEX_SCAN	agm002793925	Na2YB	data_[Na8Y4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.8735] _cell_length_b [3.8735] _cell_length_c [23.1914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2YB] _chemical_formula_sum '[Na8 Y4 B4]' _cell_volume [347.9681] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2173 0.2500 0.6250 1 Y Y1 4 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.0000 0.5000 1 ]
OQMD	545549	Sr2SmPb	data_[Sr8Sm4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3648] _cell_length_b [8.3648] _cell_length_c [8.3648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2SmPb] _chemical_formula_sum '[Sr8 Sm4 Pb4]' _cell_volume [585.2832] _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 8 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003501458	Pm6GaSb2	data_[Pm6Ga1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.4746] _cell_length_b [8.4746] _cell_length_c [4.3842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pm6GaSb2] _chemical_formula_sum '[Pm6 Ga1 Sb2]' _cell_volume [272.6867] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.4109 0.0000 1 Pm Pm1 3 0.0000 0.7542 0.5000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Sb Sb3 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE	agm001033033	GaBiS	data_[Ga2Bi2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.0227] _cell_length_b [3.6745] _cell_length_c [7.8047] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8989] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [GaBiS] _chemical_formula_sum '[Ga2 Bi2 S2]' _cell_volume [164.3608] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.1105 0.5000 0.8531 1 Bi Bi1 2 0.2600 0.0000 0.6289 1 S S2 2 0.2752 0.5000 0.1597 1 ]
ALEX_PBE	agm004513806	La2TiSi4Pt3	data_[La2Ti1Si4Pt3] 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 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2493] _cell_length_b [4.2493] _cell_length_c [10.3867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2TiSi4Pt3] _chemical_formula_sum '[La2 Ti1 Si4 Pt3]' _cell_volume [187.5503] _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 0.2584 1 Ti Ti1 1 0.5000 0.5000 0.0000 1 Si Si2 2 0.0000 0.5000 0.8602 1 Si Si3 1 0.0000 0.0000 0.5000 1 Si Si4 1 0.5000 0.5000 0.5000 1 Pt Pt5 2 0.0000 0.5000 0.6173 1 Pt Pt6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002290410	Nd2(Mn2Ge)3	data_[Nd2Mn6Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3287] _cell_length_b [7.3287] _cell_length_c [4.0182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Nd2(Mn2Ge)3] _chemical_formula_sum '[Nd2 Mn6 Ge3]' _cell_volume [186.9058] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.3333 0.6667 0.0000 1 Mn Mn1 3 0.0000 0.2308 0.5000 1 Mn Mn2 3 0.0000 0.8159 0.0000 1 Ge Ge3 3 0.0000 0.6042 0.5000 1 ]
ALEX_PBE	agm003701411	Pu12AgRh7	data_[Pu24Ag2Rh14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [10.2028] _cell_length_b [10.2028] _cell_length_c [10.2028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Pu12AgRh7] _chemical_formula_sum '[Pu24 Ag2 Rh14]' _cell_volume [1062.0769] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 24 0.0000 0.3131 0.1881 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 Rh Rh3 6 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005520894	FePCl6	data_[Fe2P2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.0407] _cell_length_b [6.0407] _cell_length_c [12.8614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [FePCl6] _chemical_formula_sum '[Fe2 P2 Cl12]' _cell_volume [406.4313] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.2500 1 P P1 2 0.3333 0.6667 0.7500 1 Cl Cl2 12 0.0207 0.3183 0.6485 1 ]
ALEX_PBE	agm001133107	CsGa2Ag	data_[Cs1Ga2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5540] _cell_length_b [3.5540] _cell_length_c [8.5944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsGa2Ag] _chemical_formula_sum '[Cs1 Ga2 Ag1]' _cell_volume [108.5538] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Ga Ga1 2 0.5000 0.5000 0.1657 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004466130	KBr	data_[K6Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [12.3644] _cell_length_b [12.3644] _cell_length_c [5.5939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [KBr] _chemical_formula_sum '[K6 Br6]' _cell_volume [740.6132] _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 [ K K0 6 0.0740 0.4076 0.7500 1 Br Br1 6 0.0740 0.6709 0.7500 1 ]
ALEX_PBE	agm003721965	PuAgO3	data_[Pu2Ag2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.9409] _cell_length_b [5.9409] _cell_length_c [5.9025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [PuAgO3] _chemical_formula_sum '[Pu2 Ag2 O6]' _cell_volume [180.4130] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.3333 0.6667 0.5000 1 Ag Ag1 2 0.0000 0.0000 0.2446 1 O O2 6 0.0000 0.3769 0.3168 1 ]
ALEX_PBE	agm004545418	Nd2Be2Os2C	data_[Nd4Be4Os4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Be 1.5700 1.0500 0.5900 Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7042] _cell_length_b [3.9131] _cell_length_c [7.0026] _cell_angle_alpha [90.0000] _cell_angle_beta [126.4378] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Be2Os2C] _chemical_formula_sum '[Nd4 Be4 Os4 C2]' _cell_volume [235.9773] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0774 0.5000 0.3185 1 Be Be1 4 0.1488 0.0000 0.7033 1 Os Os2 4 0.2051 0.0000 0.0796 1 C C3 2 0.0000 0.0000 0.0000 1 ]
MP	mp-775780	Ti3Cr2Co(PO4)6	data_[Ti9Cr6Co3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6384] _cell_length_b [8.6384] _cell_length_c [21.1907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ti3Cr2Co(PO4)6] _chemical_formula_sum '[Ti9 Cr6 Co3 P18 O72]' _cell_volume [1369.4410] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 0.0000 0.0000 0.1443 1 Ti Ti1 3 0.0000 0.0000 0.3549 1 Ti Ti2 3 0.0000 0.0000 0.6460 1 Cr Cr3 3 0.0000 0.0000 0.4995 1 Cr Cr4 3 0.0000 0.0000 0.9971 1 Co Co5 3 0.0000 0.0000 0.8551 1 P P6 9 0.0007 0.2930 0.7509 1 P P7 9 0.0403 0.6667 0.9170 1 O O8 9 0.0035 0.8130 0.1907 1 O O9 9 0.0040 0.8152 0.3089 1 O O10 9 0.0041 0.1910 0.6907 1 O O11 9 0.0166 0.1827 0.4177 1 O O12 9 0.0234 0.8343 0.9234 1 O O13 9 0.1354 0.4646 0.4774 1 O O14 9 0.1704 0.4838 0.7446 1 O O15 9 0.1718 0.6917 0.2464 1 ]
ALEX_PBE	agm002768172	LiTe2O	data_[Li3Te6O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3067] _cell_length_b [3.3067] _cell_length_c [26.8802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiTe2O] _chemical_formula_sum '[Li3 Te6 O3]' _cell_volume [254.5375] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 Te Te1 6 0.0000 0.0000 0.1013 1 O O2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm003063690	TlVF3	data_[Tl4V4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.8981] _cell_length_b [14.7201] _cell_length_c [5.3508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TlVF3] _chemical_formula_sum '[Tl4 V4 F12]' _cell_volume [385.7975] _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 [ Tl Tl0 4 0.0000 0.1542 0.7500 1 V V1 4 0.0000 0.4355 0.7500 1 F F2 8 0.2454 0.1579 0.2500 1 F F3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001656525	KInHgAu2	data_[K1In1Hg1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3725] _cell_length_b [5.3725] _cell_length_c [5.6856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KInHgAu2] _chemical_formula_sum '[K1 In1 Hg1 Au2]' _cell_volume [164.1056] _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 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005740905	LiThBi2	data_[Li2Th2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.5437] _cell_length_b [4.5437] _cell_length_c [10.8602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiThBi2] _chemical_formula_sum '[Li2 Th2 Bi4]' _cell_volume [224.2119] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 1 Th Th1 2 0.0000 0.5000 0.2296 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 Bi Bi3 2 0.0000 0.5000 0.6695 1 ]
ALEX_PBE	agm006122007	Er6SnSb5	data_[Er12Sn2Sb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5361] _cell_length_b [13.0764] _cell_length_c [7.5450] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5358] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er6SnSb5] _chemical_formula_sum '[Er12 Sn2 Sb10]' _cell_volume [700.7238] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2498 0.1669 0.2493 1 Er Er1 4 0.2499 0.5000 0.2503 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Sb Sb3 4 0.0000 0.1674 0.5000 1 Sb Sb4 4 0.0000 0.3336 0.0000 1 Sb Sb5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm004093633	LiCo2Ni	data_[Li1Co2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3999] _cell_length_b [3.3999] _cell_length_c [3.8022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiCo2Ni] _chemical_formula_sum '[Li1 Co2 Ni1]' _cell_volume [43.9501] _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 0.5000 0.5000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm006025493	Th8Fe2Re	data_[Th8Fe2Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9311] _cell_length_b [7.0407] _cell_length_c [8.1219] _cell_angle_alpha [113.8627] _cell_angle_beta [101.6770] _cell_angle_gamma [98.4331] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Th8Fe2Re] _chemical_formula_sum '[Th8 Fe2 Re1]' _cell_volume [293.6936] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0064 0.7416 0.1850 1 Th Th1 2 0.1901 0.3641 0.3920 1 Th Th2 2 0.3614 0.9281 0.6324 1 Th Th3 2 0.4411 0.7060 0.9115 1 Fe Fe4 2 0.4690 0.6811 0.2668 1 Re Re5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001544448	Mn2VInO	data_[Mn2V1In1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1430] _cell_length_b [4.1430] _cell_length_c [5.2501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2VInO] _chemical_formula_sum '[Mn2 V1 In1 O1]' _cell_volume [90.1144] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.0000 1 V V1 1 0.5000 0.5000 0.5000 1 In In2 1 0.0000 0.0000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001966700	Dy2ErSb	data_[Dy6Er3Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9520] _cell_length_b [3.9520] _cell_length_c [28.8941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2ErSb] _chemical_formula_sum '[Dy6 Er3 Sb3]' _cell_volume [390.8116] _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 [ Dy Dy0 6 0.0000 0.0000 0.2655 1 Er Er1 3 -0.0000 -0.0000 0.5000 1 Sb Sb2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004097053	BaCrBr2	data_[Ba1Cr1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.8576] _cell_length_b [4.6121] _cell_length_c [6.3706] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7643] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BaCrBr2] _chemical_formula_sum '[Ba1 Cr1 Br2]' _cell_volume [133.4542] _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 0.6255 0.0000 0.2030 1 Cr Cr1 1 0.9890 0.5000 0.6178 1 Br Br2 1 0.0676 0.5000 0.0576 1 Br Br3 1 0.3179 0.0000 0.6216 1 ]
ALEX_PBE	agm004433042	K2BaSb	data_[K2Ba1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2838] _cell_length_b [4.6863] _cell_length_c [10.5292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [K2BaSb] _chemical_formula_sum '[K2 Ba1 Sb1]' _cell_volume [211.3734] _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 0.6755 1 K K1 1 0.5000 0.5000 0.0045 1 Ba Ba2 1 0.0000 0.0000 0.3373 1 Sb Sb3 1 0.5000 0.5000 0.4827 1 ]
ALEX_SCAN	agm004375480	YSc2Se	data_[Y3Sc6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5815] _cell_length_b [3.5815] _cell_length_c [26.5066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [YSc2Se] _chemical_formula_sum '[Y3 Sc6 Se3]' _cell_volume [294.4434] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.7653 1 Sc Sc1 3 0.0000 0.0000 0.2340 1 Sc Sc2 3 0.0000 0.0000 0.9964 1 Se Se3 3 0.0000 0.0000 0.5042 1 ]
ALEX_PBE	agm001589808	CuGe2AsW	data_[Cu1Ge2As1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5426] _cell_length_b [4.5426] _cell_length_c [4.7550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuGe2AsW] _chemical_formula_sum '[Cu1 Ge2 As1 W1]' _cell_volume [98.1198] _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 [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Ge Ge1 2 0.0000 0.5000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 W W3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001623928	NaTl2HgAu	data_[Na1Tl2Hg1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5641] _cell_length_b [5.5641] _cell_length_c [5.5629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaTl2HgAu] _chemical_formula_sum '[Na1 Tl2 Hg1 Au1]' _cell_volume [172.2206] _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 1 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
OQMD	1486265	Cr8Ru5	data_[Cr24Ru15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6533] _cell_length_b [4.6533] _cell_length_c [25.9640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cr8Ru5] _chemical_formula_sum '[Cr24 Ru15]' _cell_volume [486.8867] _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 [ Cr Cr0 18 0.0103 0.5052 0.4114 1 Cr Cr1 6 0.0000 0.0000 0.4602 1 Ru Ru2 6 0.0000 0.0000 0.1652 1 Ru Ru3 6 0.0000 0.0000 0.3536 1 Ru Ru4 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001735195	CdPSeN2	data_[Cd1P1Se1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5582] _cell_length_b [3.5582] _cell_length_c [6.3523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdPSeN2] _chemical_formula_sum '[Cd1 P1 Se1 N2]' _cell_volume [80.4244] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
OQMD	21140	Sr3Sc2Fe2As2O5	data_[Sr6Sc4Fe4As4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1152] _cell_length_b [4.1152] _cell_length_c [27.2667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr3Sc2Fe2As2O5] _chemical_formula_sum '[Sr6 Sc4 Fe4 As4 O10]' _cell_volume [461.7624] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.1354 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.0000 0.0000 0.4277 1 Fe Fe3 4 0.0000 0.5000 0.2500 1 As As4 4 0.0000 0.0000 0.3073 1 O O5 8 0.0000 0.5000 0.0810 1 O O6 2 0.0000 0.0000 0.5000 1 ]
OQMD	490594	LiCe2Ge	data_[Li4Ce8Ge4] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4582] _cell_length_b [7.4582] _cell_length_c [7.4582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiCe2Ge] _chemical_formula_sum '[Li4 Ce8 Ge4]' _cell_volume [414.8675] _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 Ce Ce1 8 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005093248	AgAsSeO6	data_[Ag1As1Se1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [4.9132] _cell_length_b [4.9132] _cell_length_c [5.4075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [AgAsSeO6] _chemical_formula_sum '[Ag1 As1 Se1 O6]' _cell_volume [113.0444] _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 0.0000 1 As As1 1 0.6667 0.3333 0.5000 1 Se Se2 1 0.3333 0.6667 0.5000 1 O O3 6 0.0042 0.3803 0.6944 1 ]
ALEX_PBE	agm002356470	Si2MoRu	data_[Si4Mo2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.0490] _cell_length_b [3.1209] _cell_length_c [8.7810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Si2MoRu] _chemical_formula_sum '[Si4 Mo2 Ru2]' _cell_volume [110.9585] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.2500 0.0000 0.0867 1 Si Si1 2 0.2500 0.5000 0.5909 1 Mo Mo2 2 0.2500 0.0000 0.3642 1 Ru Ru3 2 0.2500 0.5000 0.8697 1 ]
ALEX_PBE	agm004438037	Ir2OsBr	data_[Ir4Os2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7755] _cell_length_b [4.5707] _cell_length_c [10.3766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ir2OsBr] _chemical_formula_sum '[Ir4 Os2 Br2]' _cell_volume [131.6378] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.5000 0.2783 1 Os Os1 2 0.0000 0.0000 0.0000 1 Br Br2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005052646	BaPuCuSe4	data_[Ba2Pu2Cu2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pu 1.2800 1.7500 0.9675 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.1798] _cell_length_b [5.8675] _cell_length_c [9.0606] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1535] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaPuCuSe4] _chemical_formula_sum '[Ba2 Pu2 Cu2 Se8]' _cell_volume [364.7215] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2571 0.2500 0.0630 1 Pu Pu1 2 0.2691 0.2500 0.5584 1 Cu Cu2 2 0.2538 0.7500 0.3176 1 Se Se3 4 0.0174 0.5108 0.7175 1 Se Se4 2 0.4207 0.7500 0.5869 1 Se Se5 2 0.4453 0.7500 0.1438 1 ]
ALEX_PBE	agm005668322	Ag5(PbBr6)2	data_[Ag10Pb4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5645] _cell_length_b [7.9233] _cell_length_c [10.1805] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2660] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag5(PbBr6)2] _chemical_formula_sum '[Ag10 Pb4 Br24]' _cell_volume [1226.8309] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.2422 0.5000 0.9927 1 Ag Ag1 4 0.2471 0.5000 0.4990 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.2390 0.0000 1 Br Br4 8 0.1357 0.2442 0.5014 1 Br Br5 8 0.1950 0.2481 0.1432 1 Br Br6 4 0.0424 0.0000 0.7759 1 Br Br7 4 0.0458 0.5000 0.8247 1 ]
ALEX_SCAN	agm002320256	HoSnPt2	data_[Ho4Sn4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7195] _cell_length_b [11.5705] _cell_length_c [7.2340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HoSnPt2] _chemical_formula_sum '[Ho4 Sn4 Pt8]' _cell_volume [311.3252] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.4651 0.7500 1 Sn Sn1 4 0.0000 0.2586 0.2500 1 Pt Pt2 8 0.0000 0.1186 0.5527 1 ]
ALEX_PBE	agm003400033	Pr2HoAl2	data_[Pr4Ho2Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.9552] _cell_length_b [6.8478] _cell_length_c [8.1574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr2HoAl2] _chemical_formula_sum '[Pr4 Ho2 Al4]' _cell_volume [276.7984] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.5000 0.1980 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 Al Al2 4 0.0000 0.1984 0.5000 1 ]

ALEX_PBE

agm004950899

LiSc2BiO6

data_[Li3Sc6Bi3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.4365] _cell_length_b [5.4365] _cell_length_c [14.7113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [LiSc2BiO6] _chemical_formula_sum '[Li3 Sc6 Bi3 O18]' _cell_volume [376.5525] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.7983 1 Sc Sc1 3 0.0000 0.0000 0.0207 1 Sc Sc2 3 0.0000 0.0000 0.5196 1 Bi Bi3 3 0.0000 0.0000 0.3150 1 O O4 9 0.0291 0.3560 0.5859 1 O O5 9 0.0505 0.6883 0.0832 1 ]

ALEX_PBE

agm004553284

Li2Tb(DyIn)2

data_[Li6Tb3Dy6In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8551] _cell_length_b [4.8551] _cell_length_c [26.3939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Tb(DyIn)2] _chemical_formula_sum '[Li6 Tb3 Dy6 In6]' _cell_volume [538.8038] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.3961 1 Tb Tb1 3 0.0000 0.0000 0.0000 1 Dy Dy2 6 0.0000 0.0000 0.1276 1 In In3 6 0.0000 0.0000 0.2620 1 ]

ALEX_PBE

agm003477605

AcBi2Se5

data_[Ac4Bi8Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.0878] _cell_length_b [8.0878] _cell_length_c [13.3569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [AcBi2Se5] _chemical_formula_sum '[Ac4 Bi8 Se20]' _cell_volume [873.7096] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.2500 1 Bi Bi1 8 0.1704 0.3296 0.0000 1 Se Se2 16 0.1607 0.3393 0.3476 1 Se Se3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001541169

NaCa2AlC

data_[Na1Ca2Al1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3371] _cell_length_b [5.3371] _cell_length_c [4.0341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaCa2AlC] _chemical_formula_sum '[Na1 Ca2 Al1 C1]' _cell_volume [114.9126] _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 1 0.5000 0.5000 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.0000 1 Al Al2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004439262

AuSe

data_[Au4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.0434] _cell_length_b [5.5997] _cell_length_c [10.3686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [AuSe] _chemical_formula_sum '[Au4 Se4]' _cell_volume [234.7635] _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 [ Au Au0 4 0.0000 0.2500 0.3368 1 Se Se1 4 0.0000 0.2500 0.0199 1 ]

OQMD

1044912

CrNi2Te

data_[Cr4Ni8Te4] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0715] _cell_length_b [6.0715] _cell_length_c [6.0715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrNi2Te] _chemical_formula_sum '[Cr4 Ni8 Te4]' _cell_volume [223.8173] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Te Te3 4 0.2500 0.2500 0.7500 1 ]

ALEX_SCAN

agm003018250

Si2Ni2Pt

data_[Si4Ni4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4818] _cell_length_b [6.4818] _cell_length_c [2.8533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Si2Ni2Pt] _chemical_formula_sum '[Si4 Ni4 Pt2]' _cell_volume [119.8777] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.1486 0.3514 0.0000 1 Ni Ni1 4 0.1394 0.6394 0.5000 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002937416

Tl(NiPb)2

data_[Tl2Ni4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7716] _cell_length_b [4.7716] _cell_length_c [10.1759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tl(NiPb)2] _chemical_formula_sum '[Tl2 Ni4 Pb4]' _cell_volume [231.6832] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.3840 1 Pb Pb2 4 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm001155646

TmPu2Co

data_[Tm1Pu2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3806] _cell_length_b [3.3806] _cell_length_c [8.1207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmPu2Co] _chemical_formula_sum '[Tm1 Pu2 Co1]' _cell_volume [92.8051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.5000 1 Pu Pu1 2 0.5000 0.5000 0.1915 1 Co Co2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004844481

Sr2PuUP4

data_[Sr2Pu1U1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pu 1.2800 1.7500 0.9675 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1606] _cell_length_b [4.1382] _cell_length_c [7.2896] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1298] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sr2PuUP4] _chemical_formula_sum '[Sr2 Pu1 U1 P4]' _cell_volume [204.0786] _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 0.0000 0.0000 0.5000 1 Sr Sr1 1 0.5000 0.5000 0.5000 1 Pu Pu2 1 0.0000 0.5000 0.0000 1 U U3 1 0.5000 0.0000 0.0000 1 P P4 2 0.2449 0.0000 0.2103 1 P P5 2 0.2706 0.5000 0.7898 1 ]

MP

mp-541193

Hg7Cl2O3

data_[Hg28Cl8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.6368] _cell_length_b [11.9707] _cell_length_c [14.8602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [Hg7Cl2O3] _chemical_formula_sum '[Hg28 Cl8 O12]' _cell_volume [1180.5959] _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 [ Hg Hg0 8 0.3191 0.7099 0.1298 1 Hg Hg1 8 0.4678 0.1164 0.5793 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.1340 0.0362 0.7500 1 Hg Hg4 4 0.1619 0.2454 0.2500 1 Cl Cl5 4 0.0752 0.2500 0.0000 1 Cl Cl6 4 0.3332 0.0572 0.2500 1 O O7 8 0.2837 0.5304 0.0527 1 O O8 4 0.1443 0.6416 0.2500 1 ]

ALEX_PBE

agm005289454

Mg14CuSn

data_[Mg14Cu1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.3281] _cell_length_b [6.3281] _cell_length_c [10.0854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Mg14CuSn] _chemical_formula_sum '[Mg14 Cu1 Sn1]' _cell_volume [349.7605] _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 6 0.1640 0.8360 0.2408 1 Mg Mg1 3 0.0013 0.5007 0.5000 1 Mg Mg2 3 0.5025 0.0051 0.0000 1 Mg Mg3 2 0.6667 0.3333 0.2533 1 Cu Cu4 1 0.0000 0.0000 0.0000 1 Sn Sn5 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001965845

USbP2

data_[U3Sb3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9855] _cell_length_b [3.9855] _cell_length_c [24.3957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [USbP2] _chemical_formula_sum '[U3 Sb3 P6]' _cell_volume [335.5816] _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 [ U U0 3 -0.0000 -0.0000 0.5000 1 Sb Sb1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.1103 1 ]

ALEX_PBE

agm005610170

Sr2Cd5Pd3

data_[Sr8Cd20Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.6489] _cell_length_b [26.9162] _cell_length_c [7.5567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sr2Cd5Pd3] _chemical_formula_sum '[Sr8 Cd20 Pd12]' _cell_volume [945.5765] _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 0.0240 0.7283 1 Sr Sr1 4 0.0000 0.3241 0.7901 1 Cd Cd2 4 0.0000 0.1006 0.0966 1 Cd Cd3 4 0.0000 0.2072 0.5986 1 Cd Cd4 4 0.0000 0.2079 0.9873 1 Cd Cd5 4 0.0000 0.3726 0.2513 1 Cd Cd6 4 0.0000 0.4465 0.9004 1 Pd Pd7 4 0.0000 0.1105 0.4730 1 Pd Pd8 4 0.0000 0.2671 0.2940 1 Pd Pd9 4 0.0000 0.4527 0.5156 1 ]

JARVIS-DFT

JVASP-69566

Be2TcIr

data_[Be8Tc4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6292] _cell_length_b [5.6292] _cell_length_c [5.6292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2TcIr] _chemical_formula_sum '[Be8 Tc4 Ir4]' _cell_volume [178.3790] _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 8 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001206943

LuGa2Sb

data_[Lu1Ga2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4950] _cell_length_b [4.4950] _cell_length_c [4.2954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LuGa2Sb] _chemical_formula_sum '[Lu1 Ga2 Sb1]' _cell_volume [86.7903] _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 [ Lu Lu0 1 0.5000 0.5000 0.5000 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003499307

Ag(GeAu3)2

data_[Ag4Ge8Au24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.7010] _cell_length_b [9.8655] _cell_length_c [7.4013] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3793] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ag(GeAu3)2] _chemical_formula_sum '[Ag4 Ge8 Au24]' _cell_volume [705.1343] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.1344 0.7500 1 Ge Ge1 8 0.2121 0.4524 0.0538 1 Au Au2 8 0.0646 0.3802 0.6209 1 Au Au3 8 0.1104 0.1078 0.4901 1 Au Au4 8 0.1688 0.2215 0.1987 1 ]

ALEX_SCAN

agm002257510

UBi2

data_[U4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.7770] _cell_length_b [7.7770] _cell_length_c [5.5025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [UBi2] _chemical_formula_sum '[U4 Bi8]' _cell_volume [332.7995] _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 [ U U0 4 0.0000 0.0000 0.2500 1 Bi Bi1 8 0.1582 0.3418 0.5000 1 ]

OQMD

496766

CaDy2Sn

data_[Ca4Dy8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6858] _cell_length_b [7.6858] _cell_length_c [7.6858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaDy2Sn] _chemical_formula_sum '[Ca4 Dy8 Sn4]' _cell_volume [454.0144] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Dy Dy1 8 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005711385

La5Y3Sb8

data_[La15Y9Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0847] _cell_length_b [9.0847] _cell_length_c [22.2100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La5Y3Sb8] _chemical_formula_sum '[La15 Y9 Sb24]' _cell_volume [1587.4576] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 9 0.0000 0.5000 0.0000 1 La La1 3 -0.0000 -0.0000 0.5000 1 La La2 3 0.0000 0.0000 0.0000 1 Y Y3 9 0.0000 0.5000 0.5000 1 Sb Sb4 18 0.0057 0.5029 0.7529 1 Sb Sb5 6 0.0000 0.0000 0.2458 1 ]

ALEX_PBE

agm006077402

Y5TmCd6

data_[Y10Tm2Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2811] _cell_length_b [15.8839] _cell_length_c [7.4935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y5TmCd6] _chemical_formula_sum '[Y10 Tm2 Cd12]' _cell_volume [628.5891] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.3324 0.5000 1 Y Y1 4 0.0000 0.3341 0.0000 1 Y Y2 2 0.0000 0.0000 0.5000 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 Cd Cd4 8 0.0000 0.1657 0.2476 1 Cd Cd5 4 0.0000 0.5000 0.2480 1 ]

ALEX_PBE

agm001721766

CaCrIN2

data_[Ca1Cr1I1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9755] _cell_length_b [3.9755] _cell_length_c [5.3546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaCrIN2] _chemical_formula_sum '[Ca1 Cr1 I1 N2]' _cell_volume [84.6285] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005471094

TlCoIr4

data_[Tl4Co4Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3904] _cell_length_b [7.3904] _cell_length_c [7.3904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlCoIr4] _chemical_formula_sum '[Tl4 Co4 Ir16]' _cell_volume [403.6502] _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 [ Tl Tl0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.2500 0.2500 0.2500 1 Ir Ir2 16 0.1246 0.1246 0.8754 1 ]

OQMD

1715137

MnHg2F8

data_[Mn2Hg4F16] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [4.8424] _cell_length_b [4.8424] _cell_length_c [11.3680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [MnHg2F8] _chemical_formula_sum '[Mn2 Hg4 F16]' _cell_volume [266.5682] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.3357 1 F F2 8 0.1463 0.2093 0.8334 1 F F3 8 0.1900 0.6931 0.4641 1 ]

ALEX_PBE

agm001979487

BaEu2Si

data_[Ba3Eu6Si3] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0320] _cell_length_b [4.0320] _cell_length_c [34.6251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaEu2Si] _chemical_formula_sum '[Ba3 Eu6 Si3]' _cell_volume [487.4759] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Eu Eu1 6 0.0000 0.0000 0.1116 1 Si Si2 3 -0.0000 -0.0000 0.5000 1 ]

OQMD

1559791

GdHoPb2

data_[Gd2Ho2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.4431] _cell_length_b [4.5129] _cell_length_c [11.6844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [GdHoPb2] _chemical_formula_sum '[Gd2 Ho2 Pb4]' _cell_volume [234.2843] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.0000 0.6296 1 Ho Ho1 2 0.5000 0.0000 0.3703 1 Pb Pb2 2 0.0000 0.0000 0.8993 1 Pb Pb3 2 0.5000 0.0000 0.1007 1 ]

OQMD

353091

SrPmO3

data_[Sr1Pm1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3859] _cell_length_b [4.3859] _cell_length_c [4.3859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrPmO3] _chemical_formula_sum '[Sr1 Pm1 O3]' _cell_volume [84.3649] _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 0.5000 0.5000 0.5000 1 Pm Pm1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm005785412

Na12HgPb2

data_[Na24Hg2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.7038] _cell_length_b [6.7038] _cell_length_c [23.5023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [Na12HgPb2] _chemical_formula_sum '[Na24 Hg2 Pb4]' _cell_volume [1056.2039] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.1799 0.3201 0.4315 1 Na Na1 8 0.2500 0.2500 0.0859 1 Na Na2 4 0.0000 0.0000 0.1895 1 Na Na3 4 0.0000 0.0000 0.3157 1 Hg Hg4 2 0.0000 0.5000 0.0000 1 Pb Pb5 4 0.0000 0.5000 0.2026 1 ]

MP

mp-1098703

CeSe2

data_[Ce8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I2_12_12_1] _cell_length_a [6.8980] _cell_length_b [7.5427] _cell_length_c [25.7887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [24] _chemical_formula_structural [CeSe2] _chemical_formula_sum '[Ce8 Se16]' _cell_volume [1341.7748] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.2500 0.3114 1 Ce Ce1 4 0.0000 0.2500 0.5610 1 Se Se2 8 0.2390 0.4275 0.6274 1 Se Se3 4 0.1731 0.0000 0.2500 1 Se Se4 4 0.2500 0.0586 0.5000 1 ]

ALEX_PBE

agm005885238

Co2NiI8

data_[Co4Ni2I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7265] _cell_length_b [10.7498] _cell_length_c [6.7421] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6698] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Co2NiI8] _chemical_formula_sum '[Co4 Ni2 I16]' _cell_volume [914.1193] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.1879 0.0000 0.6339 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 I I2 8 0.0913 0.1758 0.7845 1 I I3 4 0.1184 0.5000 0.2628 1 I I4 4 0.1760 0.0000 0.2574 1 ]

OQMD

412928

GaCo2Bi

data_[Ga4Co8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2583] _cell_length_b [6.2583] _cell_length_c [6.2583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GaCo2Bi] _chemical_formula_sum '[Ga4 Co8 Bi4]' _cell_volume [245.1162] _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 [ Ga Ga0 4 0.0000 0.0000 0.0000 1 Co Co1 8 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm003261907

Mo3W

data_[Mo6W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.0009] _cell_length_b [5.0009] _cell_length_c [5.0009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Mo3W] _chemical_formula_sum '[Mo6 W2]' _cell_volume [125.0650] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.2500 0.5000 1 W W1 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004754068

RbDy(SbAu)2

data_[Rb1Dy1Sb2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6725] _cell_length_b [4.6725] _cell_length_c [9.5277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [RbDy(SbAu)2] _chemical_formula_sum '[Rb1 Dy1 Sb2 Au2]' _cell_volume [180.1427] _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 Dy Dy1 1 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.3333 0.6667 0.7196 1 Au Au3 2 0.3333 0.6667 0.3352 1 ]

ALEX_PBE

agm006031647

TbPa3Se4

data_[Tb2Pa6Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.5004] _cell_length_b [11.5213] _cell_length_c [3.8923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TbPa3Se4] _chemical_formula_sum '[Tb2 Pa6 Se8]' _cell_volume [381.1979] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.2500 0.2500 0.5000 1 Pa Pa2 2 0.0000 0.5000 0.0000 1 Se Se3 4 0.0000 0.2477 0.0000 1 Se Se4 4 0.2465 0.0000 0.5000 1 ]

ALEX_PBE

agm002669652

Rb2CoF

data_[Rb8Co4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0347] _cell_length_b [8.0347] _cell_length_c [8.0347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2CoF] _chemical_formula_sum '[Rb8 Co4 F4]' _cell_volume [518.6930] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Co Co1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005666717

K2Zn4Ag5

data_[K8Zn16Ag20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.0922] _cell_length_b [10.3768] _cell_length_c [15.9787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [K2Zn4Ag5] _chemical_formula_sum '[K8 Zn16 Ag20]' _cell_volume [1010.1335] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0000 0.0000 0.1357 1 Zn Zn1 16 0.0000 0.1515 0.3698 1 Ag Ag2 8 0.2500 0.2500 0.0000 1 Ag Ag3 8 0.2500 0.2500 0.2500 1 Ag Ag4 4 0.0000 0.0000 0.5000 1 ]

MP

mp-1254166

ZnCoSiO5

data_[Zn2Co2Si2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3696] _cell_length_b [5.4494] _cell_length_c [6.8495] _cell_angle_alpha [106.5791] _cell_angle_beta [107.2887] _cell_angle_gamma [99.6129] _symmetry_Int_Tables_number [2] _chemical_formula_structural [ZnCoSiO5] _chemical_formula_sum '[Zn2 Co2 Si2 O10]' _cell_volume [176.3336] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.2722 0.6419 0.7380 1 Co Co1 1 0.0000 0.0000 0.0000 1 Co Co2 1 0.0000 0.0000 0.5000 1 Si Si3 2 0.3353 0.6407 0.2489 1 O O4 2 0.0869 0.9292 0.7554 1 O O5 2 0.1693 0.6907 0.4164 1 O O6 2 0.2382 0.7687 0.0593 1 O O7 2 0.3143 0.3116 0.1407 1 O O8 2 0.3432 0.2684 0.6215 1 ]

ALEX_PBE

agm003553420

YTm4Sc3

data_[Y2Tm8Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [10.8103] _cell_length_b [6.9648] _cell_length_c [6.0267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [YTm4Sc3] _chemical_formula_sum '[Y2 Tm8 Sc6]' _cell_volume [453.7577] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.8692 0.2718 1 Tm Tm1 4 0.2469 0.1312 0.1088 1 Tm Tm2 2 0.0000 0.1300 0.7669 1 Tm Tm3 2 0.0000 0.6184 0.7764 1 Sc Sc4 4 0.2494 0.3801 0.6037 1 Sc Sc5 2 0.0000 0.3789 0.2750 1 ]

QE_TB

JQE-224145

BeIn

data_[Be1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8810] _cell_length_b [3.0476] _cell_length_c [3.7664] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4337] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BeIn] _chemical_formula_sum '[Be1 In1]' _cell_volume [32.4135] _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 0.0012 0.0000 0.5972 1 In In1 1 0.5742 0.5000 0.0680 1 ]

ALEX_SCAN

agm003839151

AlMo2As

data_[Al2Mo4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3320] _cell_length_b [4.2813] _cell_length_c [8.3662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [AlMo2As] _chemical_formula_sum '[Al2 Mo4 As2]' _cell_volume [119.3472] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5030 1 Mo Mo1 2 0.0000 0.0000 0.2550 1 Mo Mo2 2 0.0000 0.5000 0.0005 1 As As3 2 0.0000 0.0000 0.7416 1 ]

ALEX_PBE

agm001908439

LiZrTiNb

data_[Li4Zr4Ti4Nb4] 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 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6100] _cell_length_b [6.6100] _cell_length_c [6.6100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiZrTiNb] _chemical_formula_sum '[Li4 Zr4 Ti4 Nb4]' _cell_volume [288.7992] _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 Zr Zr1 4 0.2500 0.2500 0.2500 1 Ti Ti2 4 0.2500 0.2500 0.7500 1 Nb Nb3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001569986

HfInCo2Br

data_[Hf1In1Co2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3237] _cell_length_b [4.3237] _cell_length_c [5.5367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfInCo2Br] _chemical_formula_sum '[Hf1 In1 Co2 Br1]' _cell_volume [103.5045] _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 0.5000 1 In In1 1 0.5000 0.5000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm004599851

Y6BiP2Se3

data_[Y12Bi2P4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.0520] _cell_length_b [4.1114] _cell_length_c [8.3366] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0783] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y6BiP2Se3] _chemical_formula_sum '[Y12 Bi2 P4 Se6]' _cell_volume [602.6797] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0104 0.0000 0.2697 1 Y Y1 4 0.1735 0.5000 0.5732 1 Y Y2 4 0.1745 0.5000 0.1115 1 Bi Bi3 2 0.0000 0.5000 0.0000 1 P P4 4 0.1686 0.0000 0.3381 1 Se Se5 4 0.1625 0.0000 0.8342 1 Se Se6 2 0.0000 0.5000 0.5000 1 ]

OQMD

328371

NbS

data_[Nb3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1464] _cell_length_b [3.1464] _cell_length_c [11.1467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbS] _chemical_formula_sum '[Nb3 S3]' _cell_volume [95.5657] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 3 0.0000 0.0000 0.0000 1 S S1 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm004934366

Pm6Sn2CO

data_[Pm24Sn8C4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.9842] _cell_length_b [9.9842] _cell_length_c [9.9842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm6Sn2CO] _chemical_formula_sum '[Pm24 Sn8 C4 O4]' _cell_volume [995.2673] _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 24 0.0000 0.0000 0.2485 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 C C2 4 0.0000 0.0000 0.0000 1 O O3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004612503

K3Rb(UTe3)2

data_[K6Rb2U4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.1068] _cell_length_b [4.6167] _cell_length_c [10.1138] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7966] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Rb(UTe3)2] _chemical_formula_sum '[K6 Rb2 U4 Te12]' _cell_volume [952.8570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1544 0.0000 0.8364 1 Rb Rb1 2 0.0000 0.5000 0.0000 1 K K2 2 0.0000 0.5000 0.5000 1 U U3 4 0.1690 0.0000 0.3374 1 Te Te4 4 0.0254 0.0000 0.2733 1 Te Te5 4 0.1772 0.5000 0.1376 1 Te Te6 4 0.1776 0.5000 0.5545 1 ]

ALEX_PBE

agm002771176

VHgN2

data_[V3Hg3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9641] _cell_length_b [2.9641] _cell_length_c [19.6199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [VHgN2] _chemical_formula_sum '[V3 Hg3 N6]' _cell_volume [149.2821] _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 [ V V0 3 -0.0000 -0.0000 0.5000 1 Hg Hg1 3 0.0000 0.0000 0.0000 1 N N2 6 0.0000 0.0000 0.8871 1 ]

ALEX_PBE

agm003813556

IrWBr2

data_[Ir1W1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0337] _cell_length_b [3.0337] _cell_length_c [9.0861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [IrWBr2] _chemical_formula_sum '[Ir1 W1 Br2]' _cell_volume [83.6205] _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 [ Ir Ir0 1 0.0000 0.0000 0.5467 1 W W1 1 0.5000 0.5000 0.7204 1 Br Br2 1 0.0000 0.0000 0.9190 1 Br Br3 1 0.5000 0.5000 0.3139 1 ]

ALEX_PBE

agm006074387

Sc6RuRh5

data_[Sc12Ru2Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5640] _cell_length_b [13.7224] _cell_length_c [6.4180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sc6RuRh5] _chemical_formula_sum '[Sc12 Ru2 Rh10]' _cell_volume [401.9600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.0000 0.1654 0.2485 1 Sc Sc1 4 0.0000 0.5000 0.2473 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.3328 0.5000 1 Rh Rh4 4 0.0000 0.3329 0.0000 1 Rh Rh5 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001015712

LiPmRu

data_[Li4Pm4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7799] _cell_length_b [3.7799] _cell_length_c [20.9623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LiPmRu] _chemical_formula_sum '[Li4 Pm4 Ru4]' _cell_volume [299.5038] _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 0.4341 1 Pm Pm1 4 0.0000 0.0000 0.1611 1 Ru Ru2 4 0.0000 0.0000 0.2861 1 ]

MP

mp-1080257

CeSe2

data_[Ce8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [11.1474] _cell_length_b [13.6184] _cell_length_c [9.0749] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2344] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [CeSe2] _chemical_formula_sum '[Ce8 Se16]' _cell_volume [1355.7406] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0035 0.0399 0.0013 1 Ce Ce1 4 0.4515 0.0851 0.5848 1 Se Se2 4 0.0241 0.4640 0.3780 1 Se Se3 4 0.0478 0.2358 0.0396 1 Se Se4 4 0.2025 0.0784 0.5284 1 Se Se5 4 0.3754 0.4859 0.2184 1 ]

ALEX_PBE

agm003774179

HfGa6Tc

data_[Hf3Ga18Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0183] _cell_length_b [9.0183] _cell_length_c [6.2533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfGa6Tc] _chemical_formula_sum '[Hf3 Ga18 Tc3]' _cell_volume [440.4388] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 0.0000 0.0000 0.5000 1 Ga Ga1 18 0.0329 0.5164 0.7967 1 Tc Tc2 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005687578

Hf2FeCo3

data_[Hf6Fe3Co9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9425] _cell_length_b [4.9425] _cell_length_c [11.6800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2FeCo3] _chemical_formula_sum '[Hf6 Fe3 Co9]' _cell_volume [247.0969] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 6 0.0000 0.0000 0.3732 1 Fe Fe1 3 0.0000 0.0000 0.0000 1 Co Co2 9 0.0000 0.5000 0.5000 1 ]

OQMD

1030154

PrSbAsO

data_[Pr2Sb2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.7389] _cell_length_b [4.7389] _cell_length_c [7.8593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PrSbAsO] _chemical_formula_sum '[Pr2 Sb2 As2 O2]' _cell_volume [176.5012] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.9345 1 As As2 2 0.0000 0.5000 0.2826 1 O O3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003809938

KRuPt

data_[K1Ru1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.9458] _cell_length_b [4.9458] _cell_length_c [2.6824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [KRuPt] _chemical_formula_sum '[K1 Ru1 Pt1]' _cell_volume [56.8224] _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 Ru Ru1 1 0.3333 0.6667 0.0000 1 Pt Pt2 1 0.6667 0.3333 0.0000 1 ]

ALEX_PBE

agm005829617

TbThCo3

data_[Tb4Th4Co12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9540] _cell_length_b [24.0896] _cell_length_c [3.9616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbThCo3] _chemical_formula_sum '[Tb4 Th4 Co12]' _cell_volume [377.3392] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2956 0.7500 1 Th Th1 4 0.0000 0.4290 0.2500 1 Co Co2 4 0.0000 0.0242 0.2500 1 Co Co3 4 0.0000 0.1209 0.2500 1 Co Co4 4 0.0000 0.1682 0.7500 1 ]

ALEX_PBE

agm003902270

K2LiCu

data_[K4Li2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5351] _cell_length_b [5.1930] _cell_length_c [12.8948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [K2LiCu] _chemical_formula_sum '[K4 Li2 Cu2]' _cell_volume [303.6862] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4030 1 K K1 2 0.5000 0.0000 0.1097 1 Li Li2 2 0.5000 0.0000 0.7931 1 Cu Cu3 2 0.0000 0.0000 0.6977 1 ]

ALEX_PBE

agm005944370

NdHo3Ag4

data_[Nd1Ho3Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1680] _cell_length_b [5.1680] _cell_length_c [7.3213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdHo3Ag4] _chemical_formula_sum '[Nd1 Ho3 Ag4]' _cell_volume [195.5383] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.5000 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 Ho Ho2 1 0.0000 0.0000 0.5000 1 Ho Ho3 1 0.5000 0.5000 0.0000 1 Ag Ag4 4 0.0000 0.5000 0.2393 1 ]

ALEX_PBE

agm003417503

Pu2PaRu3

data_[Pu4Pa2Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6263] _cell_length_b [5.2890] _cell_length_c [10.0697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pu2PaRu3] _chemical_formula_sum '[Pu4 Pa2 Ru6]' _cell_volume [246.3892] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.3421 1 Pa Pa1 2 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.5000 0.3039 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 ]

ALEX_SCAN

agm003193799

TcRh4

data_[Tc2Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [5.9808] _cell_length_b [5.9808] _cell_length_c [3.7733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [TcRh4] _chemical_formula_sum '[Tc2 Rh8]' _cell_volume [134.9709] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.0000 1 Rh Rh1 8 0.1036 0.7038 0.5000 1 ]

MP

mp-1080364

CeSe2

data_[Ce8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnnn] _cell_length_a [7.6095] _cell_length_b [13.5758] _cell_length_c [15.5327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [48] _chemical_formula_structural [CeSe2] _chemical_formula_sum '[Ce8 Se16]' _cell_volume [1604.5932] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.2056 0.1603 0.0960 1 Se Se1 4 0.0000 0.0000 0.1261 1 Se Se2 4 0.0000 0.2797 0.0000 1 Se Se3 4 0.0000 0.3684 0.5000 1 Se Se4 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm005797368

Sm6CdPt2

data_[Sm24Cd4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.5862] _cell_length_b [9.9550] _cell_length_c [10.7036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm6CdPt2] _chemical_formula_sum '[Sm24 Cd4 Pt8]' _cell_volume [1021.4533] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.3024 0.2366 1 Sm Sm1 8 0.1961 0.0000 0.1714 1 Sm Sm2 8 0.2103 0.1811 0.5000 1 Cd Cd3 2 0.0000 0.5000 0.0000 1 Cd Cd4 2 0.0000 0.5000 0.5000 1 Pt Pt5 4 0.0000 0.0000 0.3675 1 Pt Pt6 4 0.0000 0.1600 0.0000 1 ]

ALEX_SCAN

agm002793925

Na2YB

data_[Na8Y4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.8735] _cell_length_b [3.8735] _cell_length_c [23.1914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2YB] _chemical_formula_sum '[Na8 Y4 B4]' _cell_volume [347.9681] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2173 0.2500 0.6250 1 Y Y1 4 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.0000 0.5000 1 ]

OQMD

545549

Sr2SmPb

data_[Sr8Sm4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3648] _cell_length_b [8.3648] _cell_length_c [8.3648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2SmPb] _chemical_formula_sum '[Sr8 Sm4 Pb4]' _cell_volume [585.2832] _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 8 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003501458

Pm6GaSb2

data_[Pm6Ga1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.4746] _cell_length_b [8.4746] _cell_length_c [4.3842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pm6GaSb2] _chemical_formula_sum '[Pm6 Ga1 Sb2]' _cell_volume [272.6867] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.4109 0.0000 1 Pm Pm1 3 0.0000 0.7542 0.5000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Sb Sb3 2 0.3333 0.6667 0.5000 1 ]

ALEX_PBE

agm001033033

GaBiS

data_[Ga2Bi2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.0227] _cell_length_b [3.6745] _cell_length_c [7.8047] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8989] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [GaBiS] _chemical_formula_sum '[Ga2 Bi2 S2]' _cell_volume [164.3608] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.1105 0.5000 0.8531 1 Bi Bi1 2 0.2600 0.0000 0.6289 1 S S2 2 0.2752 0.5000 0.1597 1 ]

ALEX_PBE

agm004513806

La2TiSi4Pt3

data_[La2Ti1Si4Pt3] 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 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2493] _cell_length_b [4.2493] _cell_length_c [10.3867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2TiSi4Pt3] _chemical_formula_sum '[La2 Ti1 Si4 Pt3]' _cell_volume [187.5503] _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 0.2584 1 Ti Ti1 1 0.5000 0.5000 0.0000 1 Si Si2 2 0.0000 0.5000 0.8602 1 Si Si3 1 0.0000 0.0000 0.5000 1 Si Si4 1 0.5000 0.5000 0.5000 1 Pt Pt5 2 0.0000 0.5000 0.6173 1 Pt Pt6 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002290410

Nd2(Mn2Ge)3

data_[Nd2Mn6Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3287] _cell_length_b [7.3287] _cell_length_c [4.0182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Nd2(Mn2Ge)3] _chemical_formula_sum '[Nd2 Mn6 Ge3]' _cell_volume [186.9058] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.3333 0.6667 0.0000 1 Mn Mn1 3 0.0000 0.2308 0.5000 1 Mn Mn2 3 0.0000 0.8159 0.0000 1 Ge Ge3 3 0.0000 0.6042 0.5000 1 ]

ALEX_PBE

agm003701411

Pu12AgRh7

data_[Pu24Ag2Rh14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [10.2028] _cell_length_b [10.2028] _cell_length_c [10.2028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Pu12AgRh7] _chemical_formula_sum '[Pu24 Ag2 Rh14]' _cell_volume [1062.0769] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 24 0.0000 0.3131 0.1881 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 Rh Rh3 6 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005520894

FePCl6

data_[Fe2P2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.0407] _cell_length_b [6.0407] _cell_length_c [12.8614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [FePCl6] _chemical_formula_sum '[Fe2 P2 Cl12]' _cell_volume [406.4313] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.2500 1 P P1 2 0.3333 0.6667 0.7500 1 Cl Cl2 12 0.0207 0.3183 0.6485 1 ]

ALEX_PBE

agm001133107

CsGa2Ag

data_[Cs1Ga2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5540] _cell_length_b [3.5540] _cell_length_c [8.5944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsGa2Ag] _chemical_formula_sum '[Cs1 Ga2 Ag1]' _cell_volume [108.5538] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Ga Ga1 2 0.5000 0.5000 0.1657 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004466130

KBr

data_[K6Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [12.3644] _cell_length_b [12.3644] _cell_length_c [5.5939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [KBr] _chemical_formula_sum '[K6 Br6]' _cell_volume [740.6132] _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 [ K K0 6 0.0740 0.4076 0.7500 1 Br Br1 6 0.0740 0.6709 0.7500 1 ]

ALEX_PBE

agm003721965

PuAgO3

data_[Pu2Ag2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.9409] _cell_length_b [5.9409] _cell_length_c [5.9025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [PuAgO3] _chemical_formula_sum '[Pu2 Ag2 O6]' _cell_volume [180.4130] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.3333 0.6667 0.5000 1 Ag Ag1 2 0.0000 0.0000 0.2446 1 O O2 6 0.0000 0.3769 0.3168 1 ]

ALEX_PBE

agm004545418

Nd2Be2Os2C

data_[Nd4Be4Os4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Be 1.5700 1.0500 0.5900 Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7042] _cell_length_b [3.9131] _cell_length_c [7.0026] _cell_angle_alpha [90.0000] _cell_angle_beta [126.4378] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Be2Os2C] _chemical_formula_sum '[Nd4 Be4 Os4 C2]' _cell_volume [235.9773] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0774 0.5000 0.3185 1 Be Be1 4 0.1488 0.0000 0.7033 1 Os Os2 4 0.2051 0.0000 0.0796 1 C C3 2 0.0000 0.0000 0.0000 1 ]

MP

mp-775780

Ti3Cr2Co(PO4)6

data_[Ti9Cr6Co3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6384] _cell_length_b [8.6384] _cell_length_c [21.1907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ti3Cr2Co(PO4)6] _chemical_formula_sum '[Ti9 Cr6 Co3 P18 O72]' _cell_volume [1369.4410] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 0.0000 0.0000 0.1443 1 Ti Ti1 3 0.0000 0.0000 0.3549 1 Ti Ti2 3 0.0000 0.0000 0.6460 1 Cr Cr3 3 0.0000 0.0000 0.4995 1 Cr Cr4 3 0.0000 0.0000 0.9971 1 Co Co5 3 0.0000 0.0000 0.8551 1 P P6 9 0.0007 0.2930 0.7509 1 P P7 9 0.0403 0.6667 0.9170 1 O O8 9 0.0035 0.8130 0.1907 1 O O9 9 0.0040 0.8152 0.3089 1 O O10 9 0.0041 0.1910 0.6907 1 O O11 9 0.0166 0.1827 0.4177 1 O O12 9 0.0234 0.8343 0.9234 1 O O13 9 0.1354 0.4646 0.4774 1 O O14 9 0.1704 0.4838 0.7446 1 O O15 9 0.1718 0.6917 0.2464 1 ]

ALEX_PBE

agm002768172

LiTe2O

data_[Li3Te6O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3067] _cell_length_b [3.3067] _cell_length_c [26.8802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiTe2O] _chemical_formula_sum '[Li3 Te6 O3]' _cell_volume [254.5375] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 Te Te1 6 0.0000 0.0000 0.1013 1 O O2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm003063690

TlVF3

data_[Tl4V4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.8981] _cell_length_b [14.7201] _cell_length_c [5.3508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TlVF3] _chemical_formula_sum '[Tl4 V4 F12]' _cell_volume [385.7975] _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 [ Tl Tl0 4 0.0000 0.1542 0.7500 1 V V1 4 0.0000 0.4355 0.7500 1 F F2 8 0.2454 0.1579 0.2500 1 F F3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001656525

KInHgAu2

data_[K1In1Hg1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3725] _cell_length_b [5.3725] _cell_length_c [5.6856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KInHgAu2] _chemical_formula_sum '[K1 In1 Hg1 Au2]' _cell_volume [164.1056] _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 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005740905

LiThBi2

data_[Li2Th2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.5437] _cell_length_b [4.5437] _cell_length_c [10.8602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiThBi2] _chemical_formula_sum '[Li2 Th2 Bi4]' _cell_volume [224.2119] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 1 Th Th1 2 0.0000 0.5000 0.2296 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 Bi Bi3 2 0.0000 0.5000 0.6695 1 ]

ALEX_PBE

agm006122007

Er6SnSb5

data_[Er12Sn2Sb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5361] _cell_length_b [13.0764] _cell_length_c [7.5450] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5358] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er6SnSb5] _chemical_formula_sum '[Er12 Sn2 Sb10]' _cell_volume [700.7238] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2498 0.1669 0.2493 1 Er Er1 4 0.2499 0.5000 0.2503 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Sb Sb3 4 0.0000 0.1674 0.5000 1 Sb Sb4 4 0.0000 0.3336 0.0000 1 Sb Sb5 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm004093633

LiCo2Ni

data_[Li1Co2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3999] _cell_length_b [3.3999] _cell_length_c [3.8022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiCo2Ni] _chemical_formula_sum '[Li1 Co2 Ni1]' _cell_volume [43.9501] _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 0.5000 0.5000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm006025493

Th8Fe2Re

data_[Th8Fe2Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9311] _cell_length_b [7.0407] _cell_length_c [8.1219] _cell_angle_alpha [113.8627] _cell_angle_beta [101.6770] _cell_angle_gamma [98.4331] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Th8Fe2Re] _chemical_formula_sum '[Th8 Fe2 Re1]' _cell_volume [293.6936] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0064 0.7416 0.1850 1 Th Th1 2 0.1901 0.3641 0.3920 1 Th Th2 2 0.3614 0.9281 0.6324 1 Th Th3 2 0.4411 0.7060 0.9115 1 Fe Fe4 2 0.4690 0.6811 0.2668 1 Re Re5 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001544448

Mn2VInO

data_[Mn2V1In1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1430] _cell_length_b [4.1430] _cell_length_c [5.2501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2VInO] _chemical_formula_sum '[Mn2 V1 In1 O1]' _cell_volume [90.1144] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.0000 1 V V1 1 0.5000 0.5000 0.5000 1 In In2 1 0.0000 0.0000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001966700

Dy2ErSb

data_[Dy6Er3Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9520] _cell_length_b [3.9520] _cell_length_c [28.8941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2ErSb] _chemical_formula_sum '[Dy6 Er3 Sb3]' _cell_volume [390.8116] _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 [ Dy Dy0 6 0.0000 0.0000 0.2655 1 Er Er1 3 -0.0000 -0.0000 0.5000 1 Sb Sb2 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004097053

BaCrBr2

data_[Ba1Cr1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.8576] _cell_length_b [4.6121] _cell_length_c [6.3706] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7643] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BaCrBr2] _chemical_formula_sum '[Ba1 Cr1 Br2]' _cell_volume [133.4542] _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 0.6255 0.0000 0.2030 1 Cr Cr1 1 0.9890 0.5000 0.6178 1 Br Br2 1 0.0676 0.5000 0.0576 1 Br Br3 1 0.3179 0.0000 0.6216 1 ]

ALEX_PBE

agm004433042

K2BaSb

data_[K2Ba1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2838] _cell_length_b [4.6863] _cell_length_c [10.5292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [K2BaSb] _chemical_formula_sum '[K2 Ba1 Sb1]' _cell_volume [211.3734] _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 0.6755 1 K K1 1 0.5000 0.5000 0.0045 1 Ba Ba2 1 0.0000 0.0000 0.3373 1 Sb Sb3 1 0.5000 0.5000 0.4827 1 ]

ALEX_SCAN

agm004375480

YSc2Se

data_[Y3Sc6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5815] _cell_length_b [3.5815] _cell_length_c [26.5066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [YSc2Se] _chemical_formula_sum '[Y3 Sc6 Se3]' _cell_volume [294.4434] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.7653 1 Sc Sc1 3 0.0000 0.0000 0.2340 1 Sc Sc2 3 0.0000 0.0000 0.9964 1 Se Se3 3 0.0000 0.0000 0.5042 1 ]

ALEX_PBE

agm001589808

CuGe2AsW

data_[Cu1Ge2As1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5426] _cell_length_b [4.5426] _cell_length_c [4.7550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuGe2AsW] _chemical_formula_sum '[Cu1 Ge2 As1 W1]' _cell_volume [98.1198] _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 [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Ge Ge1 2 0.0000 0.5000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 W W3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001623928

NaTl2HgAu

data_[Na1Tl2Hg1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5641] _cell_length_b [5.5641] _cell_length_c [5.5629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaTl2HgAu] _chemical_formula_sum '[Na1 Tl2 Hg1 Au1]' _cell_volume [172.2206] _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 1 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]

OQMD

1486265

Cr8Ru5

data_[Cr24Ru15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6533] _cell_length_b [4.6533] _cell_length_c [25.9640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cr8Ru5] _chemical_formula_sum '[Cr24 Ru15]' _cell_volume [486.8867] _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 [ Cr Cr0 18 0.0103 0.5052 0.4114 1 Cr Cr1 6 0.0000 0.0000 0.4602 1 Ru Ru2 6 0.0000 0.0000 0.1652 1 Ru Ru3 6 0.0000 0.0000 0.3536 1 Ru Ru4 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001735195

CdPSeN2

data_[Cd1P1Se1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5582] _cell_length_b [3.5582] _cell_length_c [6.3523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdPSeN2] _chemical_formula_sum '[Cd1 P1 Se1 N2]' _cell_volume [80.4244] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]

OQMD

21140

Sr3Sc2Fe2As2O5

data_[Sr6Sc4Fe4As4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1152] _cell_length_b [4.1152] _cell_length_c [27.2667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr3Sc2Fe2As2O5] _chemical_formula_sum '[Sr6 Sc4 Fe4 As4 O10]' _cell_volume [461.7624] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.1354 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.0000 0.0000 0.4277 1 Fe Fe3 4 0.0000 0.5000 0.2500 1 As As4 4 0.0000 0.0000 0.3073 1 O O5 8 0.0000 0.5000 0.0810 1 O O6 2 0.0000 0.0000 0.5000 1 ]

OQMD

490594

LiCe2Ge

data_[Li4Ce8Ge4] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4582] _cell_length_b [7.4582] _cell_length_c [7.4582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiCe2Ge] _chemical_formula_sum '[Li4 Ce8 Ge4]' _cell_volume [414.8675] _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 Ce Ce1 8 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005093248

AgAsSeO6

data_[Ag1As1Se1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [4.9132] _cell_length_b [4.9132] _cell_length_c [5.4075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [AgAsSeO6] _chemical_formula_sum '[Ag1 As1 Se1 O6]' _cell_volume [113.0444] _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 0.0000 1 As As1 1 0.6667 0.3333 0.5000 1 Se Se2 1 0.3333 0.6667 0.5000 1 O O3 6 0.0042 0.3803 0.6944 1 ]

ALEX_PBE

agm002356470

Si2MoRu

data_[Si4Mo2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.0490] _cell_length_b [3.1209] _cell_length_c [8.7810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Si2MoRu] _chemical_formula_sum '[Si4 Mo2 Ru2]' _cell_volume [110.9585] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.2500 0.0000 0.0867 1 Si Si1 2 0.2500 0.5000 0.5909 1 Mo Mo2 2 0.2500 0.0000 0.3642 1 Ru Ru3 2 0.2500 0.5000 0.8697 1 ]

ALEX_PBE

agm004438037

Ir2OsBr

data_[Ir4Os2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7755] _cell_length_b [4.5707] _cell_length_c [10.3766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ir2OsBr] _chemical_formula_sum '[Ir4 Os2 Br2]' _cell_volume [131.6378] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.5000 0.2783 1 Os Os1 2 0.0000 0.0000 0.0000 1 Br Br2 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005052646

BaPuCuSe4

data_[Ba2Pu2Cu2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pu 1.2800 1.7500 0.9675 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.1798] _cell_length_b [5.8675] _cell_length_c [9.0606] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1535] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaPuCuSe4] _chemical_formula_sum '[Ba2 Pu2 Cu2 Se8]' _cell_volume [364.7215] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2571 0.2500 0.0630 1 Pu Pu1 2 0.2691 0.2500 0.5584 1 Cu Cu2 2 0.2538 0.7500 0.3176 1 Se Se3 4 0.0174 0.5108 0.7175 1 Se Se4 2 0.4207 0.7500 0.5869 1 Se Se5 2 0.4453 0.7500 0.1438 1 ]

ALEX_PBE

agm005668322

Ag5(PbBr6)2

data_[Ag10Pb4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5645] _cell_length_b [7.9233] _cell_length_c [10.1805] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2660] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag5(PbBr6)2] _chemical_formula_sum '[Ag10 Pb4 Br24]' _cell_volume [1226.8309] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.2422 0.5000 0.9927 1 Ag Ag1 4 0.2471 0.5000 0.4990 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.2390 0.0000 1 Br Br4 8 0.1357 0.2442 0.5014 1 Br Br5 8 0.1950 0.2481 0.1432 1 Br Br6 4 0.0424 0.0000 0.7759 1 Br Br7 4 0.0458 0.5000 0.8247 1 ]

ALEX_SCAN

agm002320256

HoSnPt2

data_[Ho4Sn4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7195] _cell_length_b [11.5705] _cell_length_c [7.2340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HoSnPt2] _chemical_formula_sum '[Ho4 Sn4 Pt8]' _cell_volume [311.3252] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.4651 0.7500 1 Sn Sn1 4 0.0000 0.2586 0.2500 1 Pt Pt2 8 0.0000 0.1186 0.5527 1 ]

ALEX_PBE

agm003400033

Pr2HoAl2

data_[Pr4Ho2Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.9552] _cell_length_b [6.8478] _cell_length_c [8.1574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr2HoAl2] _chemical_formula_sum '[Pr4 Ho2 Al4]' _cell_volume [276.7984] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.5000 0.1980 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 Al Al2 4 0.0000 0.1984 0.5000 1 ]