c-bone/alldb_clean · Datasets at Hugging Face

Database stringclasses 6 values	Material ID stringlengths 4 12	Reduced Formula stringlengths 1 25	CIF stringlengths 759 8.78k
OQMD	367255	Na2CaMn	data_[Na8Ca4Mn4] 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 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5785] _cell_length_b [7.5785] _cell_length_c [7.5785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2CaMn] _chemical_formula_sum '[Na8 Ca4 Mn4]' _cell_volume [435.2576] _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 0.2500 0.2500 0.2500 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Mn Mn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002535921	NaMoN3	data_[Na1Mo1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8177] _cell_length_b [3.8177] _cell_length_c [3.8177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaMoN3] _chemical_formula_sum '[Na1 Mo1 N3]' _cell_volume [55.6442] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 N N2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004110222	CaAs2Pt	data_[Ca3As6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0274] _cell_length_b [4.0274] _cell_length_c [17.8620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaAs2Pt] _chemical_formula_sum '[Ca3 As6 Pt3]' _cell_volume [250.9097] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 -0.0000 -0.0000 0.5000 1 As As1 6 0.0000 0.0000 0.2705 1 Pt Pt2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005764031	SnSe2N	data_[Sn4Se8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.8152] _cell_length_b [3.6884] _cell_length_c [5.8298] _cell_angle_alpha [90.0000] _cell_angle_beta [93.4713] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SnSe2N] _chemical_formula_sum '[Sn4 Se8 N4]' _cell_volume [382.3711] _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 [ Sn Sn0 4 0.1880 0.0000 0.2295 1 Se Se1 4 0.0177 0.5000 0.2090 1 Se Se2 4 0.1963 0.0000 0.7411 1 N N3 4 0.1192 0.5000 0.2263 1 ]
ALEX_PBE	agm003644886	CeDy4Ga5	data_[Ce1Dy4Ga5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5480] _cell_length_b [3.5480] _cell_length_c [18.2648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeDy4Ga5] _chemical_formula_sum '[Ce1 Dy4 Ga5]' _cell_volume [229.9189] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.2048 1 Dy Dy2 2 0.0000 0.0000 0.4015 1 Ga Ga3 2 0.5000 0.5000 0.1068 1 Ga Ga4 2 0.5000 0.5000 0.3032 1 Ga Ga5 1 0.5000 0.5000 0.5000 1 ]
OQMD	1441706	HgS	data_[Hg4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7573] _cell_length_b [12.9808] _cell_length_c [3.8173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HgS] _chemical_formula_sum '[Hg4 S4]' _cell_volume [186.1833] _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 4 0.0000 0.1441 0.7500 1 S S1 4 0.0000 0.3696 0.7500 1 ]
ALEX_PBE	agm001788499	AsSe2SN	data_[As1Se2S1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3163] _cell_length_b [4.3163] _cell_length_c [4.5941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AsSe2SN] _chemical_formula_sum '[As1 Se2 S1 N1]' _cell_volume [85.5917] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 1 0.0000 0.0000 0.5000 1 Se Se1 2 0.0000 0.5000 0.0000 1 S S2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003453264	Sm(TlSe2)2	data_[Sm4Tl8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2439] _cell_length_b [14.6043] _cell_length_c [13.1733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm(TlSe2)2] _chemical_formula_sum '[Sm4 Tl8 Se16]' _cell_volume [816.4701] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0812 0.7500 1 Tl Tl1 8 0.0000 0.3666 0.5555 1 Se Se2 8 0.0000 0.2984 0.1533 1 Se Se3 4 0.0000 0.0000 0.0000 1 Se Se4 4 0.0000 0.4443 0.7500 1 ]
ALEX_PBE	agm004958846	Ac2LaNdSe6	data_[Ac6La3Nd3Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.7445] _cell_length_b [7.7445] _cell_length_c [20.1280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ac2LaNdSe6] _chemical_formula_sum '[Ac6 La3 Nd3 Se18]' _cell_volume [1045.4958] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.0236 1 La La1 3 0.0000 0.0000 0.3142 1 Ac Ac2 3 0.0000 0.0000 0.5230 1 Nd Nd3 3 0.0000 0.0000 0.8152 1 Se Se4 9 0.0189 0.3010 0.9141 1 Se Se5 9 0.0244 0.7171 0.4145 1 ]
ALEX_PBE	agm003571171	Tb3DyO6	data_[Tb18Dy6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.6995] _cell_length_b [9.6995] _cell_length_c [11.3961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb3DyO6] _chemical_formula_sum '[Tb18 Dy6 O36]' _cell_volume [928.5037] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 18 0.0388 0.7732 0.7097 1 Dy Dy1 3 0.0000 0.0000 0.0000 1 Dy Dy2 3 0.0000 0.0000 0.5000 1 O O3 18 0.0264 0.8082 0.9032 1 O O4 18 0.0280 0.8406 0.3705 1 ]
ALEX_PBE	agm004417393	CrTcBr2	data_[Cr2Tc2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2430] _cell_length_b [3.2477] _cell_length_c [17.6087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CrTcBr2] _chemical_formula_sum '[Cr2 Tc2 Br4]' _cell_volume [185.4570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.5000 0.5784 1 Tc Tc1 2 0.0000 0.0000 0.6691 1 Br Br2 2 0.0000 0.0000 0.2648 1 Br Br3 2 0.0000 0.5000 0.9876 1 ]
ALEX_PBE	agm004693422	Rb3Pu3AgS8	data_[Rb9Pu9Ag3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0324] _cell_length_b [8.0324] _cell_length_c [23.1229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3Pu3AgS8] _chemical_formula_sum '[Rb9 Pu9 Ag3 S24]' _cell_volume [1292.0193] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1 Pu Pu1 9 0.0000 0.5000 0.0000 1 Ag Ag2 3 -0.0000 -0.0000 0.0000 1 S S3 18 0.0172 0.5086 0.2712 1 S S4 6 0.0000 0.0000 0.2698 1 ]
ALEX_PBE	agm004569847	Sr2Ga(GeAu3)2	data_[Sr6Ga3Ge6Au18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.0549] _cell_length_b [7.0549] _cell_length_c [19.1141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2Ga(GeAu3)2] _chemical_formula_sum '[Sr6 Ga3 Ge6 Au18]' _cell_volume [823.8726] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 6 0.0000 0.0000 0.2621 1 Ga Ga1 3 0.0000 0.0000 0.0000 1 Ge Ge2 6 0.0000 0.0000 0.4293 1 Au Au3 18 0.0666 0.5333 0.7763 1 ]
ALEX_PBE	agm004450471	BeHg	data_[Be6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.0050] _cell_length_b [13.0247] _cell_length_c [3.8791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [BeHg] _chemical_formula_sum '[Be6 Hg6]' _cell_volume [202.3470] _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 [ Be Be0 4 0.0000 0.3022 0.0133 1 Be Be1 2 0.0000 0.0000 0.2651 1 Hg Hg2 4 0.0000 0.1596 0.5716 1 Hg Hg3 2 0.0000 0.5000 0.1051 1 ]
MP	mp-559849	Ca(GaO2)2	data_[Ca8Ga16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.4565] _cell_length_b [7.8366] _cell_length_c [9.2407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [Ca(GaO2)2] _chemical_formula_sum '[Ca8 Ga16 O32]' _cell_volume [757.2211] _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 [ Ca Ca0 4 0.1131 0.4974 0.5786 1 Ca Ca1 4 0.1791 0.0041 0.6270 1 Ga Ga2 4 0.0938 0.8127 0.2510 1 Ga Ga3 4 0.1170 0.2140 0.2511 1 Ga Ga4 4 0.1286 0.8063 0.9237 1 Ga Ga5 4 0.1521 0.2570 0.9240 1 O O6 4 0.0314 0.0214 0.1882 1 O O7 4 0.0428 0.2611 0.4306 1 O O8 4 0.0487 0.3267 0.7722 1 O O9 4 0.0913 0.3629 0.0934 1 O O10 4 0.1792 0.8380 0.4242 1 O O11 4 0.1981 0.0266 0.8981 1 O O12 4 0.2033 0.7045 0.7570 1 O O13 4 0.2045 0.7497 0.1012 1 ]
ALEX_PBE	agm005115604	LaErTe2	data_[La3Er3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3244] _cell_length_b [4.3244] _cell_length_c [23.2202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaErTe2] _chemical_formula_sum '[La3 Er3 Te6]' _cell_volume [376.0449] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.5035 1 Er Er1 3 0.0000 0.0000 0.3296 1 Te Te2 3 0.0000 0.0000 0.7433 1 Te Te3 3 0.0000 0.0000 0.9236 1 ]
ALEX_PBE	agm002952020	Zr2Sb2Pb	data_[Zr4Sb4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1503] _cell_length_b [4.1503] _cell_length_c [14.9116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr2Sb2Pb] _chemical_formula_sum '[Zr4 Sb4 Pb2]' _cell_volume [256.8526] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.3974 1 Sb Sb1 4 0.0000 0.5000 0.2500 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004837180	Li2TaWN4	data_[Li2Ta1W1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.2550] _cell_length_b [3.0344] _cell_length_c [5.4294] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8115] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Li2TaWN4] _chemical_formula_sum '[Li2 Ta1 W1 N4]' _cell_volume [81.9515] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.5000 0.5000 1 Li Li1 1 0.5000 0.0000 0.5000 1 Ta Ta2 1 0.0000 0.0000 0.0000 1 W W3 1 0.5000 0.5000 0.0000 1 N N4 2 0.2443 0.5000 0.2248 1 N N5 2 0.2627 0.0000 0.7740 1 ]
ALEX_PBE	agm005897011	Zr2CuPd4	data_[Zr8Cu4Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.4927] _cell_length_b [8.3594] _cell_length_c [11.0602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Zr2CuPd4] _chemical_formula_sum '[Zr8 Cu4 Pd16]' _cell_volume [507.8396] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.0000 0.0000 0.1409 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2500 0.2500 0.0000 1 Pd Pd3 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm003428322	Ho2SiBr3	data_[Ho8Si4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.7826] _cell_length_b [4.0218] _cell_length_c [12.6931] _cell_angle_alpha [90.0000] _cell_angle_beta [129.4195] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho2SiBr3] _chemical_formula_sum '[Ho8 Si4 Br12]' _cell_volume [740.7246] _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 0.1109 0.5000 0.9405 1 Ho Ho1 4 0.1258 0.0000 0.3172 1 Si Si2 4 0.0596 0.5000 0.1180 1 Br Br3 4 0.0452 0.0000 0.7290 1 Br Br4 4 0.1760 0.5000 0.5258 1 Br Br5 4 0.2429 0.0000 0.1154 1 ]
ALEX_PBE	agm004890985	YV(BiO4)2	data_[Y1V1Bi2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.3164] _cell_length_b [5.3164] _cell_length_c [6.4105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [YV(BiO4)2] _chemical_formula_sum '[Y1 V1 Bi2 O8]' _cell_volume [156.9113] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Bi Bi2 2 0.3333 0.6667 0.8554 1 O O3 6 0.1600 0.8400 0.1797 1 O O4 2 0.3333 0.6667 0.5405 1 ]
OQMD	502062	Be2OsRu	data_[Be8Os4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5896] _cell_length_b [5.5896] _cell_length_c [5.5896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2OsRu] _chemical_formula_sum '[Be8 Os4 Ru4]' _cell_volume [174.6384] _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 Ru Ru1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004481525	Rb2CdIBr6	data_[Rb4Cd2I2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.0692] _cell_length_b [8.0692] _cell_length_c [12.4412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2CdIBr6] _chemical_formula_sum '[Rb4 Cd2 I2 Br12]' _cell_volume [810.0745] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 I I2 2 0.0000 0.0000 0.0000 1 Br Br3 8 0.2490 0.2490 0.5000 1 Br Br4 4 0.0000 0.0000 0.2863 1 ]
ALEX_PBE	agm001478693	K2AsPI	data_[K2As1P1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4583] _cell_length_b [6.4583] _cell_length_c [5.6361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2AsPI] _chemical_formula_sum '[K2 As1 P1 I1]' _cell_volume [235.0782] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 As As1 1 0.0000 0.0000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm002528175	MnAgGe3	data_[Mn1Ag1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5269] _cell_length_b [4.5269] _cell_length_c [4.5269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnAgGe3] _chemical_formula_sum '[Mn1 Ag1 Ge3]' _cell_volume [92.7680] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Ge Ge2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001173422	ErZrCo4	data_[Er4Zr4Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0157] _cell_length_b [7.0157] _cell_length_c [7.0157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErZrCo4] _chemical_formula_sum '[Er4 Zr4 Co16]' _cell_volume [345.3108] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Co Co2 16 0.1250 0.1250 0.6250 1 ]
ALEX_PBE	agm003790117	LiCu2P	data_[Li1Cu2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6845] _cell_length_b [3.6845] _cell_length_c [3.5291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiCu2P] _chemical_formula_sum '[Li1 Cu2 P1]' _cell_volume [47.9097] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 2 0.0000 0.5000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005019070	SrSi2TcIr	data_[Sr2Si4Tc2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2773] _cell_length_b [4.2773] _cell_length_c [10.1728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrSi2TcIr] _chemical_formula_sum '[Sr2 Si4 Tc2 Ir2]' _cell_volume [186.1103] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3593 1 Tc Tc2 2 0.0000 0.5000 0.2500 1 Ir Ir3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE	agm004182820	LaHgW2	data_[La2Hg2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2220] _cell_length_b [4.2220] _cell_length_c [9.5990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LaHgW2] _chemical_formula_sum '[La2 Hg2 W4]' _cell_volume [171.1062] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm002298736	Ca3RhO6	data_[Ca12Rh4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2034] _cell_length_b [8.2034] _cell_length_c [8.2034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca3RhO6] _chemical_formula_sum '[Ca12 Rh4 O24]' _cell_volume [552.0633] _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 8 0.2500 0.2500 0.2500 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2343 1 ]
ALEX_PBE	agm002454581	CoPdPt3	data_[Co1Pd1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5199] _cell_length_b [4.5199] _cell_length_c [4.5199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CoPdPt3] _chemical_formula_sum '[Co1 Pd1 Pt3]' _cell_volume [92.3417] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 Pt Pt2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005400023	Sr(AlIr)3	data_[Sr2Al6Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.7802] _cell_length_b [6.7802] _cell_length_c [6.7802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Sr(AlIr)3] _chemical_formula_sum '[Sr2 Al6 Ir6]' _cell_volume [311.6968] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Al Al1 6 0.0000 0.5000 0.2500 1 Ir Ir2 6 0.0000 0.2500 0.5000 1 ]
OQMD	1009667	CaBeVCo	data_[Ca4Be4V4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1174] _cell_length_b [6.1174] _cell_length_c [6.1174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaBeVCo] _chemical_formula_sum '[Ca4 Be4 V4 Co4]' _cell_volume [228.9280] _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 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.5000 1 V V2 4 0.0000 0.0000 0.0000 1 Co Co3 4 0.2500 0.2500 0.2500 1 ]
MP	mp-1223910	HoCoNi	data_[Ho4Co4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.9281] _cell_length_b [5.0710] _cell_length_c [7.3065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [HoCoNi] _chemical_formula_sum '[Ho4 Co4 Ni4]' _cell_volume [182.5926] _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 0.2500 0.8778 1 Co Co1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004944253	RbTlGe2F6	data_[Rb4Tl4Ge8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.1825] _cell_length_b [12.6483] _cell_length_c [7.6589] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5496] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbTlGe2F6] _chemical_formula_sum '[Rb4 Tl4 Ge8 F24]' _cell_volume [889.2129] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1356 0.7500 1 Tl Tl1 4 0.0000 0.3816 0.2500 1 Ge Ge2 8 0.2371 0.3909 0.7516 1 F F3 8 0.0905 0.3519 0.5879 1 F F4 8 0.1205 0.0891 0.4138 1 F F5 8 0.2192 0.2526 0.2039 1 ]
ALEX_PBE	agm001780417	HfTaSb2I	data_[Hf1Ta1Sb2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3600] _cell_length_b [5.3600] _cell_length_c [5.4293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfTaSb2I] _chemical_formula_sum '[Hf1 Ta1 Sb2 I1]' _cell_volume [155.9838] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Ta Ta1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm006044518	Te8Pt4I	data_[Te16Pt8I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.5907] _cell_length_b [4.1145] _cell_length_c [12.2206] _cell_angle_alpha [90.0000] _cell_angle_beta [125.4244] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Te8Pt4I] _chemical_formula_sum '[Te16 Pt8 I2]' _cell_volume [720.7548] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 4 0.0402 0.5000 0.7779 1 Te Te1 4 0.1026 0.0000 0.5649 1 Te Te2 4 0.1797 0.0000 0.3470 1 Te Te3 4 0.2199 0.0000 0.0941 1 Pt Pt4 4 0.1352 0.5000 0.4521 1 Pt Pt5 4 0.1568 0.0000 0.8247 1 I I6 2 0.0000 0.5000 0.0000 1 ]
OQMD	902148	KPmCd	data_[K4Pm4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5162] _cell_length_b [7.5162] _cell_length_c [7.5162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KPmCd] _chemical_formula_sum '[K4 Pm4 Cd4]' _cell_volume [424.6130] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.7500 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005897880	Na2ThCl5	data_[Na8Th4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.6298] _cell_length_b [7.5449] _cell_length_c [7.9203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Na2ThCl5] _chemical_formula_sum '[Na8 Th4 Cl20]' _cell_volume [814.4894] _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 0.1732 0.5046 0.0377 1 Th Th1 4 0.0145 0.2500 0.4511 1 Cl Cl2 8 0.1152 0.0189 0.6768 1 Cl Cl3 4 0.0280 0.2500 0.0886 1 Cl Cl4 4 0.1340 0.7500 0.3038 1 Cl Cl5 4 0.2134 0.2500 0.3481 1 ]
ALEX_PBE	agm003218488	Y5Ru3	data_[Y20Ru12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3576] _cell_length_b [15.8266] _cell_length_c [7.7442] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7774] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y5Ru3] _chemical_formula_sum '[Y20 Ru12]' _cell_volume [756.7933] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.1707 0.1891 0.2044 1 Y Y1 8 0.2153 0.3913 0.3700 1 Y Y2 4 0.2447 0.5000 0.9820 1 Ru Ru3 4 0.0000 0.2499 0.5000 1 Ru Ru4 4 0.0000 0.3463 0.0000 1 Ru Ru5 4 0.0696 0.0000 0.3155 1 ]
OQMD	1135301	ZrZn2Ru	data_[Zr4Zn8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3527] _cell_length_b [6.3527] _cell_length_c [6.3527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrZn2Ru] _chemical_formula_sum '[Zr4 Zn8 Ru4]' _cell_volume [256.3768] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005411541	Ba(LiRe)2	data_[Ba2Li4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9942] _cell_length_b [4.9942] _cell_length_c [9.0087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(LiRe)2] _chemical_formula_sum '[Ba2 Li4 Re4]' _cell_volume [224.6962] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Li Li1 4 0.0000 0.5000 0.2500 1 Re Re2 4 0.0000 0.0000 0.3776 1 ]
ALEX_SCAN	agm003795232	BaCuTe2	data_[Ba4Cu4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6779] _cell_length_b [7.6779] _cell_length_c [7.6779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCuTe2] _chemical_formula_sum '[Ba4 Cu4 Te8]' _cell_volume [452.6143] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.5000 1 Te Te3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm003703573	La12Nd7In	data_[La36Nd21In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.6062] _cell_length_b [12.6062] _cell_length_c [15.4770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La12Nd7In] _chemical_formula_sum '[La36 Nd21 In3]' _cell_volume [2130.0215] _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 18 0.0266 0.4394 0.7071 1 La La1 18 0.0583 0.5883 0.0858 1 Nd Nd2 18 0.0511 0.1814 0.8039 1 Nd Nd3 3 -0.0000 0.0000 0.5000 1 In In4 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm002923966	Ba2TlH2	data_[Ba4Tl2H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2340] _cell_length_b [4.2340] _cell_length_c [14.9340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2TlH2] _chemical_formula_sum '[Ba4 Tl2 H4]' _cell_volume [267.7191] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3500 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm003948648	MnTlSe2	data_[Mn1Tl1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.4322] _cell_length_b [3.5395] _cell_length_c [7.2607] _cell_angle_alpha [90.0000] _cell_angle_beta [97.7512] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [MnTlSe2] _chemical_formula_sum '[Mn1 Tl1 Se2]' _cell_volume [112.8624] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.0000 1 Tl Tl1 1 0.0000 0.5000 0.5000 1 Se Se2 2 0.4433 0.0000 0.2262 1 ]
OQMD	1550226	LaTmTlNi2	data_[La2Tm2Tl2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7283] _cell_length_b [3.9687] _cell_length_c [14.7706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LaTmTlNi2] _chemical_formula_sum '[La2 Tm2 Tl2 Ni4]' _cell_volume [218.5547] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.3615 1 Tm Tm1 2 0.0000 0.0000 0.6406 1 Tl Tl2 2 0.5000 0.0000 0.0071 1 Ni Ni3 2 0.5000 0.0000 0.1970 1 Ni Ni4 2 0.5000 0.0000 0.7938 1 ]
OQMD	1628622	Ti2MnBe(AlIr)2	data_[Ti2Mn1Be1Al2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2262] _cell_length_b [4.2262] _cell_length_c [6.0408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ti2MnBe(AlIr)2] _chemical_formula_sum '[Ti2 Mn1 Be1 Al2 Ir2]' _cell_volume [107.8915] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.7569 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Be Be2 1 0.5000 0.5000 0.5000 1 Al Al3 2 0.0000 0.5000 0.2500 1 Ir Ir4 1 0.0000 0.0000 0.5000 1 Ir Ir5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm002847197	LiSc2Mo	data_[Li4Sc8Mo4] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.4875] _cell_length_b [7.4875] _cell_length_c [10.9591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [LiSc2Mo] _chemical_formula_sum '[Li4 Sc8 Mo4]' _cell_volume [614.3912] _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 Sc Sc1 8 0.0000 0.2500 0.1250 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004830454	La2NdTmS4	data_[La2Nd1Tm1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0345] _cell_length_b [4.0130] _cell_length_c [7.0772] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9593] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La2NdTmS4] _chemical_formula_sum '[La2 Nd1 Tm1 S4]' _cell_volume [188.9486] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.5000 0.5000 1 La La1 1 0.5000 0.0000 0.5000 1 Nd Nd2 1 0.5000 0.5000 0.0000 1 Tm Tm3 1 0.0000 0.0000 0.0000 1 S S4 2 0.2327 0.5000 0.2295 1 S S5 2 0.2437 0.0000 0.7630 1 ]
OQMD	1123928	Ti2AgOs	data_[Ti8Ag4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3098] _cell_length_b [6.3098] _cell_length_c [6.3098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ti2AgOs] _chemical_formula_sum '[Ti8 Ag4 Os4]' _cell_volume [251.2197] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm004109681	CuW2Au	data_[Cu1W2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7804] _cell_length_b [3.7804] _cell_length_c [4.3272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuW2Au] _chemical_formula_sum '[Cu1 W2 Au1]' _cell_volume [61.8412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 W W1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001729577	CsCdSN2	data_[Cs1Cd1S1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3796] _cell_length_b [4.3796] _cell_length_c [6.9746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCdSN2] _chemical_formula_sum '[Cs1 Cd1 S1 N2]' _cell_volume [133.7766] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm003388074	Ca(PmSn)2	data_[Ca4Pm8Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.0238] _cell_length_b [9.1539] _cell_length_c [12.3680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Ca(PmSn)2] _chemical_formula_sum '[Ca4 Pm8 Sn8]' _cell_volume [681.9822] _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 0.2500 0.8728 1 Pm Pm1 8 0.0000 0.0846 0.3658 1 Sn Sn2 4 0.0000 0.2500 0.1347 1 Sn Sn3 4 0.0000 0.2500 0.6038 1 ]
ALEX_PBE	agm004831394	CePm(HoS2)2	data_[Ce1Pm1Ho2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8205] _cell_length_b [3.9248] _cell_length_c [6.9234] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0757] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CePm(HoS2)2] _chemical_formula_sum '[Ce1 Pm1 Ho2 S4]' _cell_volume [175.1544] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.5000 0.5000 1 Pm Pm1 1 0.5000 0.0000 0.5000 1 Ho Ho2 1 0.0000 0.0000 0.0000 1 Ho Ho3 1 0.5000 0.5000 0.0000 1 S S4 2 0.2450 0.5000 0.2362 1 S S5 2 0.2545 0.0000 0.7637 1 ]
ALEX_PBE	agm004952796	Ca2LaNbO6	data_[Ca6La3Nb3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.8163] _cell_length_b [5.8163] _cell_length_c [15.1479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ca2LaNbO6] _chemical_formula_sum '[Ca6 La3 Nb3 O18]' _cell_volume [443.7903] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.4707 1 Ca Ca1 3 0.0000 0.0000 0.9738 1 La La2 3 0.0000 0.0000 0.1976 1 Nb Nb3 3 0.0000 0.0000 0.6847 1 O O4 9 0.0143 0.3919 0.4129 1 O O5 9 0.0655 0.6743 0.2577 1 ]
OQMD	827488	Mn4C5Se	data_[Mn4C5Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.9432] _cell_length_b [2.7811] _cell_length_c [11.7142] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8542] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Mn4C5Se] _chemical_formula_sum '[Mn4 C5 Se1]' _cell_volume [95.1996] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0061 0.5000 0.3990 1 Mn Mn1 1 0.1954 0.5000 0.7594 1 Mn Mn2 1 0.4371 0.0000 0.2562 1 Mn Mn3 1 0.8566 0.0000 0.0835 1 C C4 1 0.2535 0.0000 0.5179 1 Se Se5 1 0.3025 0.5000 0.9679 1 C C6 1 0.3289 0.0000 0.6398 1 C C7 1 0.5510 0.0000 0.4334 1 C C8 1 0.7383 0.0000 0.7145 1 C C9 1 0.9158 0.5000 0.2127 1 ]
ALEX_PBE	agm004762978	Rb2GeBiO4	data_[Rb4Ge2Bi2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.6022] _cell_length_b [6.6022] _cell_length_c [7.3835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Rb2GeBiO4] _chemical_formula_sum '[Rb4 Ge2 Bi2 O8]' _cell_volume [321.8372] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Rb Rb1 2 0.0000 0.5000 0.7500 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 Bi Bi3 2 0.0000 0.5000 0.2500 1 O O4 8 0.1235 0.8198 0.3542 1 ]
ALEX_PBE	agm005947487	Pr3HgPb3	data_[Pr12Hg4Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0723] _cell_length_b [4.7462] _cell_length_c [15.9326] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6012] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr3HgPb3] _chemical_formula_sum '[Pr12 Hg4 Pb12]' _cell_volume [870.1594] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0198 0.5000 0.3755 1 Pr Pr1 4 0.1017 0.5000 0.9238 1 Pr Pr2 4 0.2256 0.5000 0.2243 1 Hg Hg3 4 0.2404 0.0000 0.3622 1 Pb Pb4 4 0.0057 0.0000 0.7752 1 Pb Pb5 4 0.1247 0.0000 0.0742 1 Pb Pb6 4 0.1422 0.0000 0.5315 1 ]
ALEX_PBE	agm001073836	KMg4O2	data_[K2Mg8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3097] _cell_length_b [5.3097] _cell_length_c [13.5936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KMg4O2] _chemical_formula_sum '[K2 Mg8 O4]' _cell_volume [383.2402] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.2728 1 Mg Mg2 4 0.0000 0.5000 0.0000 1 O O3 4 0.0000 0.0000 0.4097 1 ]
OQMD	1647318	Er2SiPd	data_[Er4Si2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.2786] _cell_length_b [5.6026] _cell_length_c [7.2153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Er2SiPd] _chemical_formula_sum '[Er4 Si2 Pd2]' _cell_volume [172.9605] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.1110 0.1808 1 Er Er1 2 0.5000 0.3885 0.8240 1 Si Si2 2 0.5000 0.1143 0.4580 1 Pd Pd3 2 0.0000 0.3858 0.5373 1 ]
ALEX_PBE	agm003863332	CrMo2Br	data_[Cr1Mo2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0559] _cell_length_b [4.4162] _cell_length_c [4.7156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CrMo2Br] _chemical_formula_sum '[Cr1 Mo2 Br1]' _cell_volume [63.6391] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.5000 0.0000 1 Mo Mo1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 Br Br3 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE	agm004860431	Ba2NaPrS4	data_[Ba2Na1Pr1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5058] _cell_length_b [4.3662] _cell_length_c [7.5140] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8097] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ba2NaPrS4] _chemical_formula_sum '[Ba2 Na1 Pr1 S4]' _cell_volume [233.0980] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 0.5000 1 Ba Ba1 1 0.5000 0.0000 0.5000 1 Na Na2 1 0.5000 0.5000 0.0000 1 Pr Pr3 1 0.0000 0.0000 0.0000 1 S S4 2 0.2334 0.5000 0.2233 1 S S5 2 0.2414 0.0000 0.7690 1 ]
ALEX_PBE	agm002300908	CsYbPtO3	data_[Cs4Yb4Pt4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Yb 1.1000 1.7500 1.0840 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3083] _cell_length_b [3.8904] _cell_length_c [8.2089] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0408] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsYbPtO3] _chemical_formula_sum '[Cs4 Yb4 Pt4 O12]' _cell_volume [412.3128] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1438 0.5000 0.5698 1 Yb Yb1 4 0.1565 0.5000 0.0683 1 Pt Pt2 4 0.0067 0.0000 0.8127 1 O O3 4 0.0063 0.5000 0.8387 1 O O4 4 0.1478 0.0000 0.2489 1 O O5 4 0.1638 0.0000 0.8875 1 ]
ALEX_PBE	agm005969972	Ac2PrGa4	data_[Ac4Pr2Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3149] _cell_length_b [4.5543] _cell_length_c [19.7529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac2PrGa4] _chemical_formula_sum '[Ac4 Pr2 Ga8]' _cell_volume [388.1696] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1829 1 Pr Pr1 2 0.0000 0.5000 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.3673 1 Ga Ga3 4 0.0000 0.5000 0.0621 1 ]
ALEX_PBE	agm003611157	CeRuCl	data_[Ce4Ru4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7494] _cell_length_b [4.5238] _cell_length_c [10.3979] _cell_angle_alpha [90.0000] _cell_angle_beta [94.9422] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeRuCl] _chemical_formula_sum '[Ce4 Ru4 Cl4]' _cell_volume [316.3008] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0993 0.0000 0.6893 1 Ru Ru1 4 0.1737 0.5000 0.4582 1 Cl Cl2 4 0.2226 0.0000 0.1524 1 ]
OQMD	1492881	SmY2Ni2B2N3	data_[Sm2Y4Ni4B4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5104] _cell_length_b [3.5104] _cell_length_c [20.2606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SmY2Ni2B2N3] _chemical_formula_sum '[Sm2 Y4 Ni4 B4 N6]' _cell_volume [249.6723] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.0000 0.3759 1 Ni Ni2 4 0.0000 0.5000 0.2500 1 B B3 4 0.0000 0.0000 0.1908 1 N N4 4 0.0000 0.0000 0.1192 1 N N5 2 0.0000 0.0000 0.5000 1 ]
OQMD	1542765	Sr4Sc2Pt2O11	data_[Sr4Sc2Pt2O11] 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 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.6496] _cell_length_b [5.6516] _cell_length_c [9.7407] _cell_angle_alpha [73.4232] _cell_angle_beta [74.2019] _cell_angle_gamma [60.3677] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Sr4Sc2Pt2O11] _chemical_formula_sum '[Sr4 Sc2 Pt2 O11]' _cell_volume [255.8709] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1338 0.1255 0.6175 1 Sr Sr1 1 0.3752 0.3631 0.8832 1 Sr Sr2 1 0.6188 0.6242 0.1313 1 Sr Sr3 1 0.8836 0.8955 0.3654 1 Sc Sc4 1 0.2477 0.2612 0.2453 1 Sc Sc5 1 0.7567 0.7511 0.7599 1 Pt Pt6 1 0.4970 0.5047 0.5039 1 Pt Pt7 1 0.9985 0.0005 0.9951 1 O O8 1 0.1005 0.6609 0.6039 1 O O9 1 0.1049 0.1822 0.1030 1 O O10 1 0.1235 0.6669 0.1520 1 O O11 1 0.3708 0.8292 0.8708 1 O O12 1 0.4041 0.8554 0.3626 1 O O13 1 0.4189 0.2981 0.3972 1 O O14 1 0.5928 0.1484 0.6494 1 O O15 1 0.6231 0.1623 0.1127 1 O O16 1 0.8726 0.3368 0.8343 1 O O17 1 0.8844 0.8027 0.9073 1 O O18 1 0.8846 0.3648 0.3976 1 ]
ALEX_PBE	agm003481401	Pm6Dy2Y	data_[Pm24Dy8Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.5378] _cell_length_b [14.8024] _cell_length_c [6.2962] _cell_angle_alpha [90.0000] _cell_angle_beta [104.8315] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pm6Dy2Y] _chemical_formula_sum '[Pm24 Dy8 Y4]' _cell_volume [1219.6634] _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 8 0.0564 0.3812 0.5150 1 Pm Pm1 8 0.1066 0.0444 0.4466 1 Pm Pm2 8 0.2059 0.2172 0.2298 1 Dy Dy3 8 0.1983 0.4312 0.0986 1 Y Y4 4 0.0000 0.1798 0.7500 1 ]
MP	mp-777615	Sb2(SO4)3	data_[Sb16S24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.0726] _cell_length_b [9.2326] _cell_length_c [25.4540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [Sb2(SO4)3] _chemical_formula_sum '[Sb16 S24 O96]' _cell_volume [2132.1246] _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 [ Sb Sb0 8 0.0038 0.1193 0.5634 1 Sb Sb1 8 0.0090 0.1960 0.8204 1 S S2 8 0.1441 0.5551 0.7972 1 S S3 8 0.1489 0.2363 0.9497 1 S S4 8 0.1905 0.0876 0.1163 1 O O5 8 0.0716 0.1032 0.9599 1 O O6 8 0.0853 0.1364 0.4830 1 O O7 8 0.0891 0.1788 0.0818 1 O O8 8 0.0900 0.5940 0.8498 1 O O9 8 0.0935 0.6682 0.7589 1 O O10 8 0.0939 0.0903 0.2799 1 O O11 8 0.0947 0.0156 0.1562 1 O O12 8 0.1394 0.2126 0.3941 1 O O13 8 0.1889 0.0527 0.7969 1 O O14 8 0.1903 0.7334 0.9658 1 O O15 8 0.2023 0.6805 0.1434 1 O O16 8 0.2401 0.0190 0.5810 1 ]
QE_TB	JQE-538417	Sc2ZnIr2	data_[Sc4Zn2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.0101] _cell_length_b [3.0101] _cell_length_c [12.6307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc2ZnIr2] _chemical_formula_sum '[Sc4 Zn2 Ir4]' _cell_volume [114.4409] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.5000 0.2500 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.3726 1 ]
ALEX_PBE	agm005106311	SiTc2B	data_[Si3Tc6B3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.0150] _cell_length_b [3.0150] _cell_length_c [18.7996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SiTc2B] _chemical_formula_sum '[Si3 Tc6 B3]' _cell_volume [148.0008] _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 [ Tc Tc0 3 0.0000 0.0000 0.0709 1 Tc Tc1 3 0.0000 0.0000 0.2625 1 Si Si2 3 0.0000 0.0000 0.5004 1 B B3 3 0.0000 0.0000 0.6662 1 ]
ALEX_PBE	agm001038724	NaCrTe	data_[Na6Cr6Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8310] _cell_length_b [3.8310] _cell_length_c [36.1033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaCrTe] _chemical_formula_sum '[Na6 Cr6 Te6]' _cell_volume [458.8705] _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 [ Na Na0 6 0.0000 0.0000 0.1244 1 Cr Cr1 6 0.0000 0.0000 0.3186 1 Te Te2 6 0.0000 0.0000 0.3903 1 ]
ALEX_PBE	agm004121657	AlPBr2	data_[Al1P1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.1437] _cell_length_b [3.9278] _cell_length_c [7.0071] _cell_angle_alpha [90.0000] _cell_angle_beta [101.1537] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [AlPBr2] _chemical_formula_sum '[Al1 P1 Br2]' _cell_volume [138.8930] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5548 0.5000 0.2922 1 P P1 1 0.5918 0.0000 0.1167 1 Br Br2 1 0.0096 0.0000 0.0417 1 Br Br3 1 0.3438 0.5000 0.5494 1 ]
ALEX_PBE	agm004712806	Na4Cr3SeO8	data_[Na8Cr6Se2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1237] _cell_length_b [6.1216] _cell_length_c [6.4176] _cell_angle_alpha [90.0000] _cell_angle_beta [123.1788] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na4Cr3SeO8] _chemical_formula_sum '[Na8 Cr6 Se2 O16]' _cell_volume [365.7611] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.0000 1 Na Na1 2 0.0000 0.0000 0.0000 1 Na Na2 2 0.0000 0.5000 0.0000 1 Cr Cr3 4 0.2500 0.2500 0.5000 1 Cr Cr4 2 0.0000 0.5000 0.5000 1 Se Se5 2 0.0000 0.0000 0.5000 1 O O6 8 0.0265 0.2520 0.3101 1 O O7 4 0.2271 0.5000 0.6980 1 O O8 4 0.2375 0.5000 0.2817 1 ]
ALEX_PBE	agm005785085	SmCrF6	data_[Sm2Cr2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4916] _cell_length_b [8.2405] _cell_length_c [5.2001] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5646] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmCrF6] _chemical_formula_sum '[Sm2 Cr2 F12]' _cell_volume [230.5473] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.0000 0.5000 0.5000 1 F F2 8 0.1899 0.3448 0.7487 1 F F3 4 0.2344 0.0000 0.6944 1 ]
ALEX_PBE	agm003980438	La2ReOs	data_[La2Re1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.1008] _cell_length_b [4.7933] _cell_length_c [5.6700] _cell_angle_alpha [90.0000] _cell_angle_beta [96.0576] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La2ReOs] _chemical_formula_sum '[La2 Re1 Os1]' _cell_volume [83.8041] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.0000 0.2484 1 Re Re1 1 0.0000 0.5000 0.5000 1 Os Os2 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN	agm002764756	CdTcF2	data_[Cd3Tc3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7398] _cell_length_b [2.7398] _cell_length_c [25.4435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdTcF2] _chemical_formula_sum '[Cd3 Tc3 F6]' _cell_volume [165.4074] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 3 -0.0000 -0.0000 0.5000 1 Tc Tc1 3 0.0000 0.0000 0.0000 1 F F2 6 0.0000 0.0000 0.0750 1 ]
ALEX_PBE	agm003580036	Ho6Ga3Cu	data_[Ho12Ga6Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [8.6765] _cell_length_b [11.3267] _cell_length_c [5.0115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Ho6Ga3Cu] _chemical_formula_sum '[Ho12 Ga6 Cu2]' _cell_volume [492.5094] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0032 0.7448 0.5000 1 Ho Ho1 4 0.1663 0.5848 0.0000 1 Ho Ho2 4 0.1686 0.9146 0.0000 1 Ga Ga3 4 0.1633 0.2549 0.0000 1 Ga Ga4 2 0.0000 0.0000 0.5000 1 Cu Cu5 2 0.0000 0.5000 0.5000 1 ]
OQMD	1561566	CeSm(CuSn)2	data_[Ce1Sm1Cu2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6156] _cell_length_b [4.6156] _cell_length_c [7.6725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CeSm(CuSn)2] _chemical_formula_sum '[Ce1 Sm1 Cu2 Sn2]' _cell_volume [141.5517] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.7376 1 Sm Sm1 1 0.0000 0.0000 0.2370 1 Cu Cu2 1 0.3333 0.6667 0.0571 1 Cu Cu3 1 0.6667 0.3333 0.5293 1 Sn Sn4 1 0.3333 0.6667 0.4613 1 Sn Sn5 1 0.6667 0.3333 0.9777 1 ]
ALEX_PBE	agm003341044	Tl3(GaI2)2	data_[Tl12Ga8I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.0108] _cell_length_b [13.4717] _cell_length_c [6.9420] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5566] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tl3(GaI2)2] _chemical_formula_sum '[Tl12 Ga8 I16]' _cell_volume [1401.1125] _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 8 0.1544 0.1253 0.5667 1 Tl Tl1 4 0.0000 0.3645 0.2500 1 Ga Ga2 8 0.1808 0.3073 0.0614 1 I I3 8 0.0786 0.1208 0.0259 1 I I4 8 0.1392 0.3850 0.6737 1 ]
ALEX_PBE	agm002616828	Y3TiHg	data_[Y3Ti1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3462] _cell_length_b [5.3462] _cell_length_c [5.3462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Y3TiHg] _chemical_formula_sum '[Y3 Ti1 Hg1]' _cell_volume [152.8026] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm006095092	Li5ScAg6	data_[Li10Sc2Ag12] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6403] _cell_length_b [6.3337] _cell_length_c [13.7569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li5ScAg6] _chemical_formula_sum '[Li10 Sc2 Ag12]' _cell_volume [404.3181] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3331 1 Li Li1 4 0.0000 0.5000 0.3385 1 Li Li2 2 0.0000 0.5000 0.0000 1 Sc Sc3 2 0.0000 0.0000 0.0000 1 Ag Ag4 8 0.0000 0.2569 0.1722 1 Ag Ag5 4 0.0000 0.2342 0.5000 1 ]
ALEX_PBE	agm002324736	ThZnGe	data_[Th2Zn2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3013] _cell_length_b [4.3013] _cell_length_c [7.1157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ThZnGe] _chemical_formula_sum '[Th2 Zn2 Ge2]' _cell_volume [131.6493] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 0.6653 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.5000 0.2303 1 ]
MP	mp-4698	K2Ge8O17	data_[K8Ge32O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.6593] _cell_length_b [8.9252] _cell_length_c [13.7684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2Ge8O17] _chemical_formula_sum '[K8 Ge32 O68]' _cell_volume [1678.5389] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0075 0.2500 0.5935 1 K K1 4 0.0922 0.2500 0.9818 1 Ge Ge2 8 0.0876 0.5930 0.8065 1 Ge Ge3 8 0.1238 0.5703 0.1809 1 Ge Ge4 8 0.1734 0.5747 0.6029 1 Ge Ge5 8 0.1940 0.0711 0.3870 1 O O6 8 0.0018 0.5495 0.1451 1 O O7 8 0.0967 0.0095 0.6905 1 O O8 8 0.1346 0.5603 0.3097 1 O O9 8 0.1412 0.0467 0.5033 1 O O10 8 0.1800 0.5294 0.8932 1 O O11 8 0.1979 0.0643 0.1213 1 O O12 4 0.0132 0.7500 0.8492 1 O O13 4 0.1485 0.7500 0.5452 1 O O14 4 0.1513 0.2500 0.3517 1 O O15 4 0.1636 0.7500 0.7478 1 O O16 4 0.1659 0.7500 0.1437 1 ]
ALEX_PBE	agm001179369	MgAl4Ge	data_[Mg4Al16Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6396] _cell_length_b [7.6396] _cell_length_c [7.6396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgAl4Ge] _chemical_formula_sum '[Mg4 Al16 Ge4]' _cell_volume [445.8824] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.2500 1 Al Al1 16 0.1247 0.1247 0.6247 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005725104	Tb7(Ho8Th3)2	data_[Tb28Ho64Th24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [15.6023] _cell_length_b [15.6023] _cell_length_c [15.6023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb7(Ho8Th3)2] _chemical_formula_sum '[Tb28 Ho64 Th24]' _cell_volume [3798.0945] _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 24 0.0000 0.2500 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.5000 1 Ho Ho2 32 0.1202 0.1202 0.3798 1 Ho Ho3 32 0.1583 0.3417 0.3417 1 Th Th4 24 0.0000 0.0000 0.1696 1 ]
ALEX_PBE	agm004414434	LaZr2Ru	data_[La4Zr8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0582] _cell_length_b [7.0582] _cell_length_c [7.0582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaZr2Ru] _chemical_formula_sum '[La4 Zr8 Ru4]' _cell_volume [351.6267] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Zr Zr2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm002136782	DyB2Ir2C	data_[Dy2B4Ir4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7650] _cell_length_b [3.7650] _cell_length_c [10.4367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [DyB2Ir2C] _chemical_formula_sum '[Dy2 B4 Ir4 C2]' _cell_volume [147.9410] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.3562 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 C C3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004627342	Ba6BiI3Br2	data_[Ba12Bi2I6Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3486] _cell_length_b [14.4816] _cell_length_c [8.9259] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2710] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba6BiI3Br2] _chemical_formula_sum '[Ba12 Bi2 I6 Br4]' _cell_volume [1024.7468] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2457 0.1681 0.2308 1 Ba Ba1 4 0.2395 0.5000 0.2300 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 I I3 4 0.0000 0.1634 0.5000 1 I I4 2 0.0000 0.5000 0.5000 1 Br Br5 4 0.0000 0.3325 0.0000 1 ]
ALEX_PBE	agm005110656	Ba2SnCl	data_[Ba6Sn3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.6550] _cell_length_b [4.6550] _cell_length_c [26.4058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ba2SnCl] _chemical_formula_sum '[Ba6 Sn3 Cl3]' _cell_volume [495.5286] _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 0.0835 1 Ba Ba1 3 0.0000 0.0000 0.2521 1 Sn Sn2 3 0.0000 0.0000 0.6674 1 Cl Cl3 3 0.0000 0.0000 0.4970 1 ]
ALEX_PBE	agm005168784	CeTiP2Rh5	data_[Ce1Ti1P2Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0255] _cell_length_b [4.0255] _cell_length_c [9.9830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeTiP2Rh5] _chemical_formula_sum '[Ce1 Ti1 P2 Rh5]' _cell_volume [161.7695] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 P P2 2 0.5000 0.5000 0.2711 1 Rh Rh3 4 0.0000 0.5000 0.1634 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm005148022	TbPm5NdHo2	data_[Tb4Pm20Nd4Ho8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6664] _cell_length_b [20.3137] _cell_length_c [10.7219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [TbPm5NdHo2] _chemical_formula_sum '[Tb4 Pm20 Nd4 Ho8]' _cell_volume [1234.1490] _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 0.0882 0.9553 1 Pm Pm1 4 0.0000 0.0212 0.2411 1 Pm Pm2 4 0.0000 0.1078 0.5254 1 Pm Pm3 4 0.0000 0.2026 0.2045 1 Pm Pm4 4 0.0000 0.2185 0.8086 1 Pm Pm5 4 0.0000 0.4831 0.5232 1 Nd Nd6 4 0.0000 0.2983 0.5097 1 Ho Ho7 4 0.0000 0.3838 0.8193 1 Ho Ho8 4 0.0000 0.3896 0.2368 1 ]
ALEX_PBE	agm002272067	Er3Fe3Ge2Pt	data_[Er3Fe3Ge2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.7070] _cell_length_b [6.7070] _cell_length_c [4.3015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Er3Fe3Ge2Pt] _chemical_formula_sum '[Er3 Fe3 Ge2 Pt1]' _cell_volume [167.5738] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.4166 0.0000 1 Fe Fe1 3 0.0000 0.7858 0.5000 1 Ge Ge2 2 0.3333 0.6667 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
QE_TB	JQE-357449	CoCl2	data_[Co1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.6811] _cell_length_b [4.3122] _cell_length_c [3.9182] _cell_angle_alpha [90.0000] _cell_angle_beta [115.6044] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CoCl2] _chemical_formula_sum '[Co1 Cl2]' _cell_volume [56.0873] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.9601 0.0000 0.0251 1 Cl Cl1 1 0.3089 0.0000 0.7062 1 Cl Cl2 1 0.9746 0.5000 0.1103 1 ]
ALEX_PBE	agm001603103	AlTcSb2H	data_[Al1Tc1Sb2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8321] _cell_length_b [4.8321] _cell_length_c [3.4978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlTcSb2H] _chemical_formula_sum '[Al1 Tc1 Sb2 H1]' _cell_volume [81.6693] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005164139	Pr2PuVN5	data_[Pr8Pu4V4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pu 1.2800 1.7500 0.9675 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.4767] _cell_length_b [14.0360] _cell_length_c [10.5166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pr2PuVN5] _chemical_formula_sum '[Pr8 Pu4 V4 N20]' _cell_volume [513.1947] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.3603 0.7967 1 Pr Pr1 4 0.0000 0.3894 0.1954 1 Pu Pu2 4 0.0000 0.2936 0.5072 1 V V3 4 0.0000 0.0052 0.9657 1 N N4 4 0.0000 0.0064 0.2973 1 N N5 4 0.0000 0.1234 0.5078 1 N N6 4 0.0000 0.1911 0.8778 1 N N7 4 0.0000 0.2147 0.1446 1 N N8 4 0.0000 0.4594 0.5314 1 ]
MP	mp-849299	Na3MnO3	data_[Na12Mn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [9.7124] _cell_length_b [9.7124] _cell_length_c [4.3620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Na3MnO3] _chemical_formula_sum '[Na12 Mn4 O12]' _cell_volume [411.4752] _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 0.1179 0.6337 0.0000 1 Na Na1 4 0.1605 0.8395 0.5000 1 Mn Mn2 4 0.1097 0.1097 0.0000 1 O O3 8 0.1050 0.3041 0.0000 1 O O4 4 0.0941 0.9059 0.0000 1 ]
ALEX_SCAN	agm004070233	SrTaSb	data_[Sr4Ta4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9514] _cell_length_b [6.9514] _cell_length_c [6.9514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTaSb] _chemical_formula_sum '[Sr4 Ta4 Sb4]' _cell_volume [335.9073] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm005820921	Ba2Hg16Bi	data_[Ba6Hg48Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [10.6115] _cell_length_b [10.6115] _cell_length_c [16.8466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ba2Hg16Bi] _chemical_formula_sum '[Ba6 Hg48 Bi3]' _cell_volume [1642.8519] _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 0.3268 1 Ba Ba1 3 0.0000 0.0000 0.6592 1 Hg Hg2 18 0.0073 0.3062 0.9993 1 Hg Hg3 9 0.0332 0.5166 0.8594 1 Hg Hg4 9 0.0504 0.5252 0.4817 1 Hg Hg5 9 0.0729 0.5365 0.1542 1 Hg Hg6 3 0.0000 0.0000 0.1098 1 Bi Bi7 3 0.0000 0.0000 0.9221 1 ]

OQMD

367255

Na2CaMn

data_[Na8Ca4Mn4] 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 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5785] _cell_length_b [7.5785] _cell_length_c [7.5785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2CaMn] _chemical_formula_sum '[Na8 Ca4 Mn4]' _cell_volume [435.2576] _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 0.2500 0.2500 0.2500 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Mn Mn2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002535921

NaMoN3

data_[Na1Mo1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8177] _cell_length_b [3.8177] _cell_length_c [3.8177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaMoN3] _chemical_formula_sum '[Na1 Mo1 N3]' _cell_volume [55.6442] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 N N2 3 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004110222

CaAs2Pt

data_[Ca3As6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0274] _cell_length_b [4.0274] _cell_length_c [17.8620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaAs2Pt] _chemical_formula_sum '[Ca3 As6 Pt3]' _cell_volume [250.9097] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 -0.0000 -0.0000 0.5000 1 As As1 6 0.0000 0.0000 0.2705 1 Pt Pt2 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005764031

SnSe2N

data_[Sn4Se8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.8152] _cell_length_b [3.6884] _cell_length_c [5.8298] _cell_angle_alpha [90.0000] _cell_angle_beta [93.4713] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SnSe2N] _chemical_formula_sum '[Sn4 Se8 N4]' _cell_volume [382.3711] _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 [ Sn Sn0 4 0.1880 0.0000 0.2295 1 Se Se1 4 0.0177 0.5000 0.2090 1 Se Se2 4 0.1963 0.0000 0.7411 1 N N3 4 0.1192 0.5000 0.2263 1 ]

ALEX_PBE

agm003644886

CeDy4Ga5

data_[Ce1Dy4Ga5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5480] _cell_length_b [3.5480] _cell_length_c [18.2648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeDy4Ga5] _chemical_formula_sum '[Ce1 Dy4 Ga5]' _cell_volume [229.9189] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.2048 1 Dy Dy2 2 0.0000 0.0000 0.4015 1 Ga Ga3 2 0.5000 0.5000 0.1068 1 Ga Ga4 2 0.5000 0.5000 0.3032 1 Ga Ga5 1 0.5000 0.5000 0.5000 1 ]

OQMD

1441706

HgS

data_[Hg4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7573] _cell_length_b [12.9808] _cell_length_c [3.8173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HgS] _chemical_formula_sum '[Hg4 S4]' _cell_volume [186.1833] _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 4 0.0000 0.1441 0.7500 1 S S1 4 0.0000 0.3696 0.7500 1 ]

ALEX_PBE

agm001788499

AsSe2SN

data_[As1Se2S1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3163] _cell_length_b [4.3163] _cell_length_c [4.5941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AsSe2SN] _chemical_formula_sum '[As1 Se2 S1 N1]' _cell_volume [85.5917] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 1 0.0000 0.0000 0.5000 1 Se Se1 2 0.0000 0.5000 0.0000 1 S S2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003453264

Sm(TlSe2)2

data_[Sm4Tl8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2439] _cell_length_b [14.6043] _cell_length_c [13.1733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm(TlSe2)2] _chemical_formula_sum '[Sm4 Tl8 Se16]' _cell_volume [816.4701] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0812 0.7500 1 Tl Tl1 8 0.0000 0.3666 0.5555 1 Se Se2 8 0.0000 0.2984 0.1533 1 Se Se3 4 0.0000 0.0000 0.0000 1 Se Se4 4 0.0000 0.4443 0.7500 1 ]

ALEX_PBE

agm004958846

Ac2LaNdSe6

data_[Ac6La3Nd3Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.7445] _cell_length_b [7.7445] _cell_length_c [20.1280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ac2LaNdSe6] _chemical_formula_sum '[Ac6 La3 Nd3 Se18]' _cell_volume [1045.4958] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.0236 1 La La1 3 0.0000 0.0000 0.3142 1 Ac Ac2 3 0.0000 0.0000 0.5230 1 Nd Nd3 3 0.0000 0.0000 0.8152 1 Se Se4 9 0.0189 0.3010 0.9141 1 Se Se5 9 0.0244 0.7171 0.4145 1 ]

ALEX_PBE

agm003571171

Tb3DyO6

data_[Tb18Dy6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.6995] _cell_length_b [9.6995] _cell_length_c [11.3961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb3DyO6] _chemical_formula_sum '[Tb18 Dy6 O36]' _cell_volume [928.5037] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 18 0.0388 0.7732 0.7097 1 Dy Dy1 3 0.0000 0.0000 0.0000 1 Dy Dy2 3 0.0000 0.0000 0.5000 1 O O3 18 0.0264 0.8082 0.9032 1 O O4 18 0.0280 0.8406 0.3705 1 ]

ALEX_PBE

agm004417393

CrTcBr2

data_[Cr2Tc2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2430] _cell_length_b [3.2477] _cell_length_c [17.6087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CrTcBr2] _chemical_formula_sum '[Cr2 Tc2 Br4]' _cell_volume [185.4570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.5000 0.5784 1 Tc Tc1 2 0.0000 0.0000 0.6691 1 Br Br2 2 0.0000 0.0000 0.2648 1 Br Br3 2 0.0000 0.5000 0.9876 1 ]

ALEX_PBE

agm004693422

Rb3Pu3AgS8

data_[Rb9Pu9Ag3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0324] _cell_length_b [8.0324] _cell_length_c [23.1229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3Pu3AgS8] _chemical_formula_sum '[Rb9 Pu9 Ag3 S24]' _cell_volume [1292.0193] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1 Pu Pu1 9 0.0000 0.5000 0.0000 1 Ag Ag2 3 -0.0000 -0.0000 0.0000 1 S S3 18 0.0172 0.5086 0.2712 1 S S4 6 0.0000 0.0000 0.2698 1 ]

ALEX_PBE

agm004569847

Sr2Ga(GeAu3)2

data_[Sr6Ga3Ge6Au18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.0549] _cell_length_b [7.0549] _cell_length_c [19.1141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2Ga(GeAu3)2] _chemical_formula_sum '[Sr6 Ga3 Ge6 Au18]' _cell_volume [823.8726] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 6 0.0000 0.0000 0.2621 1 Ga Ga1 3 0.0000 0.0000 0.0000 1 Ge Ge2 6 0.0000 0.0000 0.4293 1 Au Au3 18 0.0666 0.5333 0.7763 1 ]

ALEX_PBE

agm004450471

BeHg

data_[Be6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.0050] _cell_length_b [13.0247] _cell_length_c [3.8791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [BeHg] _chemical_formula_sum '[Be6 Hg6]' _cell_volume [202.3470] _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 [ Be Be0 4 0.0000 0.3022 0.0133 1 Be Be1 2 0.0000 0.0000 0.2651 1 Hg Hg2 4 0.0000 0.1596 0.5716 1 Hg Hg3 2 0.0000 0.5000 0.1051 1 ]

MP

mp-559849

Ca(GaO2)2

data_[Ca8Ga16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.4565] _cell_length_b [7.8366] _cell_length_c [9.2407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [Ca(GaO2)2] _chemical_formula_sum '[Ca8 Ga16 O32]' _cell_volume [757.2211] _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 [ Ca Ca0 4 0.1131 0.4974 0.5786 1 Ca Ca1 4 0.1791 0.0041 0.6270 1 Ga Ga2 4 0.0938 0.8127 0.2510 1 Ga Ga3 4 0.1170 0.2140 0.2511 1 Ga Ga4 4 0.1286 0.8063 0.9237 1 Ga Ga5 4 0.1521 0.2570 0.9240 1 O O6 4 0.0314 0.0214 0.1882 1 O O7 4 0.0428 0.2611 0.4306 1 O O8 4 0.0487 0.3267 0.7722 1 O O9 4 0.0913 0.3629 0.0934 1 O O10 4 0.1792 0.8380 0.4242 1 O O11 4 0.1981 0.0266 0.8981 1 O O12 4 0.2033 0.7045 0.7570 1 O O13 4 0.2045 0.7497 0.1012 1 ]

ALEX_PBE

agm005115604

LaErTe2

data_[La3Er3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3244] _cell_length_b [4.3244] _cell_length_c [23.2202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaErTe2] _chemical_formula_sum '[La3 Er3 Te6]' _cell_volume [376.0449] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.5035 1 Er Er1 3 0.0000 0.0000 0.3296 1 Te Te2 3 0.0000 0.0000 0.7433 1 Te Te3 3 0.0000 0.0000 0.9236 1 ]

ALEX_PBE

agm002952020

Zr2Sb2Pb

data_[Zr4Sb4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1503] _cell_length_b [4.1503] _cell_length_c [14.9116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr2Sb2Pb] _chemical_formula_sum '[Zr4 Sb4 Pb2]' _cell_volume [256.8526] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.3974 1 Sb Sb1 4 0.0000 0.5000 0.2500 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004837180

Li2TaWN4

data_[Li2Ta1W1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.2550] _cell_length_b [3.0344] _cell_length_c [5.4294] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8115] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Li2TaWN4] _chemical_formula_sum '[Li2 Ta1 W1 N4]' _cell_volume [81.9515] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.5000 0.5000 1 Li Li1 1 0.5000 0.0000 0.5000 1 Ta Ta2 1 0.0000 0.0000 0.0000 1 W W3 1 0.5000 0.5000 0.0000 1 N N4 2 0.2443 0.5000 0.2248 1 N N5 2 0.2627 0.0000 0.7740 1 ]

ALEX_PBE

agm005897011

Zr2CuPd4

data_[Zr8Cu4Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.4927] _cell_length_b [8.3594] _cell_length_c [11.0602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Zr2CuPd4] _chemical_formula_sum '[Zr8 Cu4 Pd16]' _cell_volume [507.8396] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.0000 0.0000 0.1409 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2500 0.2500 0.0000 1 Pd Pd3 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm003428322

Ho2SiBr3

data_[Ho8Si4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.7826] _cell_length_b [4.0218] _cell_length_c [12.6931] _cell_angle_alpha [90.0000] _cell_angle_beta [129.4195] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho2SiBr3] _chemical_formula_sum '[Ho8 Si4 Br12]' _cell_volume [740.7246] _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 0.1109 0.5000 0.9405 1 Ho Ho1 4 0.1258 0.0000 0.3172 1 Si Si2 4 0.0596 0.5000 0.1180 1 Br Br3 4 0.0452 0.0000 0.7290 1 Br Br4 4 0.1760 0.5000 0.5258 1 Br Br5 4 0.2429 0.0000 0.1154 1 ]

ALEX_PBE

agm004890985

YV(BiO4)2

data_[Y1V1Bi2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.3164] _cell_length_b [5.3164] _cell_length_c [6.4105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [YV(BiO4)2] _chemical_formula_sum '[Y1 V1 Bi2 O8]' _cell_volume [156.9113] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Bi Bi2 2 0.3333 0.6667 0.8554 1 O O3 6 0.1600 0.8400 0.1797 1 O O4 2 0.3333 0.6667 0.5405 1 ]

OQMD

502062

Be2OsRu

data_[Be8Os4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5896] _cell_length_b [5.5896] _cell_length_c [5.5896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2OsRu] _chemical_formula_sum '[Be8 Os4 Ru4]' _cell_volume [174.6384] _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 Ru Ru1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004481525

Rb2CdIBr6

data_[Rb4Cd2I2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.0692] _cell_length_b [8.0692] _cell_length_c [12.4412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2CdIBr6] _chemical_formula_sum '[Rb4 Cd2 I2 Br12]' _cell_volume [810.0745] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 I I2 2 0.0000 0.0000 0.0000 1 Br Br3 8 0.2490 0.2490 0.5000 1 Br Br4 4 0.0000 0.0000 0.2863 1 ]

ALEX_PBE

agm001478693

K2AsPI

data_[K2As1P1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4583] _cell_length_b [6.4583] _cell_length_c [5.6361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2AsPI] _chemical_formula_sum '[K2 As1 P1 I1]' _cell_volume [235.0782] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 As As1 1 0.0000 0.0000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm002528175

MnAgGe3

data_[Mn1Ag1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5269] _cell_length_b [4.5269] _cell_length_c [4.5269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnAgGe3] _chemical_formula_sum '[Mn1 Ag1 Ge3]' _cell_volume [92.7680] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Ge Ge2 3 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001173422

ErZrCo4

data_[Er4Zr4Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0157] _cell_length_b [7.0157] _cell_length_c [7.0157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErZrCo4] _chemical_formula_sum '[Er4 Zr4 Co16]' _cell_volume [345.3108] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Co Co2 16 0.1250 0.1250 0.6250 1 ]

ALEX_PBE

agm003790117

LiCu2P

data_[Li1Cu2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6845] _cell_length_b [3.6845] _cell_length_c [3.5291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiCu2P] _chemical_formula_sum '[Li1 Cu2 P1]' _cell_volume [47.9097] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 2 0.0000 0.5000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005019070

SrSi2TcIr

data_[Sr2Si4Tc2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2773] _cell_length_b [4.2773] _cell_length_c [10.1728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrSi2TcIr] _chemical_formula_sum '[Sr2 Si4 Tc2 Ir2]' _cell_volume [186.1103] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3593 1 Tc Tc2 2 0.0000 0.5000 0.2500 1 Ir Ir3 2 0.0000 0.5000 0.7500 1 ]

ALEX_PBE

agm004182820

LaHgW2

data_[La2Hg2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2220] _cell_length_b [4.2220] _cell_length_c [9.5990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LaHgW2] _chemical_formula_sum '[La2 Hg2 W4]' _cell_volume [171.1062] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm002298736

Ca3RhO6

data_[Ca12Rh4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2034] _cell_length_b [8.2034] _cell_length_c [8.2034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca3RhO6] _chemical_formula_sum '[Ca12 Rh4 O24]' _cell_volume [552.0633] _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 8 0.2500 0.2500 0.2500 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2343 1 ]

ALEX_PBE

agm002454581

CoPdPt3

data_[Co1Pd1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5199] _cell_length_b [4.5199] _cell_length_c [4.5199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CoPdPt3] _chemical_formula_sum '[Co1 Pd1 Pt3]' _cell_volume [92.3417] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 Pt Pt2 3 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005400023

Sr(AlIr)3

data_[Sr2Al6Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.7802] _cell_length_b [6.7802] _cell_length_c [6.7802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Sr(AlIr)3] _chemical_formula_sum '[Sr2 Al6 Ir6]' _cell_volume [311.6968] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Al Al1 6 0.0000 0.5000 0.2500 1 Ir Ir2 6 0.0000 0.2500 0.5000 1 ]

OQMD

1009667

CaBeVCo

data_[Ca4Be4V4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1174] _cell_length_b [6.1174] _cell_length_c [6.1174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaBeVCo] _chemical_formula_sum '[Ca4 Be4 V4 Co4]' _cell_volume [228.9280] _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 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.5000 1 V V2 4 0.0000 0.0000 0.0000 1 Co Co3 4 0.2500 0.2500 0.2500 1 ]

MP

mp-1223910

HoCoNi

data_[Ho4Co4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.9281] _cell_length_b [5.0710] _cell_length_c [7.3065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [HoCoNi] _chemical_formula_sum '[Ho4 Co4 Ni4]' _cell_volume [182.5926] _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 0.2500 0.8778 1 Co Co1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004944253

RbTlGe2F6

data_[Rb4Tl4Ge8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.1825] _cell_length_b [12.6483] _cell_length_c [7.6589] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5496] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbTlGe2F6] _chemical_formula_sum '[Rb4 Tl4 Ge8 F24]' _cell_volume [889.2129] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1356 0.7500 1 Tl Tl1 4 0.0000 0.3816 0.2500 1 Ge Ge2 8 0.2371 0.3909 0.7516 1 F F3 8 0.0905 0.3519 0.5879 1 F F4 8 0.1205 0.0891 0.4138 1 F F5 8 0.2192 0.2526 0.2039 1 ]

ALEX_PBE

agm001780417

HfTaSb2I

data_[Hf1Ta1Sb2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3600] _cell_length_b [5.3600] _cell_length_c [5.4293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfTaSb2I] _chemical_formula_sum '[Hf1 Ta1 Sb2 I1]' _cell_volume [155.9838] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Ta Ta1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm006044518

Te8Pt4I

data_[Te16Pt8I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.5907] _cell_length_b [4.1145] _cell_length_c [12.2206] _cell_angle_alpha [90.0000] _cell_angle_beta [125.4244] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Te8Pt4I] _chemical_formula_sum '[Te16 Pt8 I2]' _cell_volume [720.7548] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 4 0.0402 0.5000 0.7779 1 Te Te1 4 0.1026 0.0000 0.5649 1 Te Te2 4 0.1797 0.0000 0.3470 1 Te Te3 4 0.2199 0.0000 0.0941 1 Pt Pt4 4 0.1352 0.5000 0.4521 1 Pt Pt5 4 0.1568 0.0000 0.8247 1 I I6 2 0.0000 0.5000 0.0000 1 ]

OQMD

902148

KPmCd

data_[K4Pm4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5162] _cell_length_b [7.5162] _cell_length_c [7.5162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KPmCd] _chemical_formula_sum '[K4 Pm4 Cd4]' _cell_volume [424.6130] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.7500 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005897880

Na2ThCl5

data_[Na8Th4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.6298] _cell_length_b [7.5449] _cell_length_c [7.9203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Na2ThCl5] _chemical_formula_sum '[Na8 Th4 Cl20]' _cell_volume [814.4894] _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 0.1732 0.5046 0.0377 1 Th Th1 4 0.0145 0.2500 0.4511 1 Cl Cl2 8 0.1152 0.0189 0.6768 1 Cl Cl3 4 0.0280 0.2500 0.0886 1 Cl Cl4 4 0.1340 0.7500 0.3038 1 Cl Cl5 4 0.2134 0.2500 0.3481 1 ]

ALEX_PBE

agm003218488

Y5Ru3

data_[Y20Ru12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3576] _cell_length_b [15.8266] _cell_length_c [7.7442] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7774] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y5Ru3] _chemical_formula_sum '[Y20 Ru12]' _cell_volume [756.7933] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.1707 0.1891 0.2044 1 Y Y1 8 0.2153 0.3913 0.3700 1 Y Y2 4 0.2447 0.5000 0.9820 1 Ru Ru3 4 0.0000 0.2499 0.5000 1 Ru Ru4 4 0.0000 0.3463 0.0000 1 Ru Ru5 4 0.0696 0.0000 0.3155 1 ]

OQMD

1135301

ZrZn2Ru

data_[Zr4Zn8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3527] _cell_length_b [6.3527] _cell_length_c [6.3527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrZn2Ru] _chemical_formula_sum '[Zr4 Zn8 Ru4]' _cell_volume [256.3768] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005411541

Ba(LiRe)2

data_[Ba2Li4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9942] _cell_length_b [4.9942] _cell_length_c [9.0087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(LiRe)2] _chemical_formula_sum '[Ba2 Li4 Re4]' _cell_volume [224.6962] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Li Li1 4 0.0000 0.5000 0.2500 1 Re Re2 4 0.0000 0.0000 0.3776 1 ]

ALEX_SCAN

agm003795232

BaCuTe2

data_[Ba4Cu4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6779] _cell_length_b [7.6779] _cell_length_c [7.6779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCuTe2] _chemical_formula_sum '[Ba4 Cu4 Te8]' _cell_volume [452.6143] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.5000 1 Te Te3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm003703573

La12Nd7In

data_[La36Nd21In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.6062] _cell_length_b [12.6062] _cell_length_c [15.4770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La12Nd7In] _chemical_formula_sum '[La36 Nd21 In3]' _cell_volume [2130.0215] _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 18 0.0266 0.4394 0.7071 1 La La1 18 0.0583 0.5883 0.0858 1 Nd Nd2 18 0.0511 0.1814 0.8039 1 Nd Nd3 3 -0.0000 0.0000 0.5000 1 In In4 3 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm002923966

Ba2TlH2

data_[Ba4Tl2H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2340] _cell_length_b [4.2340] _cell_length_c [14.9340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2TlH2] _chemical_formula_sum '[Ba4 Tl2 H4]' _cell_volume [267.7191] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3500 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm003948648

MnTlSe2

data_[Mn1Tl1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.4322] _cell_length_b [3.5395] _cell_length_c [7.2607] _cell_angle_alpha [90.0000] _cell_angle_beta [97.7512] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [MnTlSe2] _chemical_formula_sum '[Mn1 Tl1 Se2]' _cell_volume [112.8624] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.0000 1 Tl Tl1 1 0.0000 0.5000 0.5000 1 Se Se2 2 0.4433 0.0000 0.2262 1 ]

OQMD

1550226

LaTmTlNi2

data_[La2Tm2Tl2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7283] _cell_length_b [3.9687] _cell_length_c [14.7706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LaTmTlNi2] _chemical_formula_sum '[La2 Tm2 Tl2 Ni4]' _cell_volume [218.5547] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.3615 1 Tm Tm1 2 0.0000 0.0000 0.6406 1 Tl Tl2 2 0.5000 0.0000 0.0071 1 Ni Ni3 2 0.5000 0.0000 0.1970 1 Ni Ni4 2 0.5000 0.0000 0.7938 1 ]

OQMD

1628622

Ti2MnBe(AlIr)2

data_[Ti2Mn1Be1Al2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2262] _cell_length_b [4.2262] _cell_length_c [6.0408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ti2MnBe(AlIr)2] _chemical_formula_sum '[Ti2 Mn1 Be1 Al2 Ir2]' _cell_volume [107.8915] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.7569 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Be Be2 1 0.5000 0.5000 0.5000 1 Al Al3 2 0.0000 0.5000 0.2500 1 Ir Ir4 1 0.0000 0.0000 0.5000 1 Ir Ir5 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm002847197

LiSc2Mo

data_[Li4Sc8Mo4] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.4875] _cell_length_b [7.4875] _cell_length_c [10.9591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [LiSc2Mo] _chemical_formula_sum '[Li4 Sc8 Mo4]' _cell_volume [614.3912] _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 Sc Sc1 8 0.0000 0.2500 0.1250 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004830454

La2NdTmS4

data_[La2Nd1Tm1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0345] _cell_length_b [4.0130] _cell_length_c [7.0772] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9593] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La2NdTmS4] _chemical_formula_sum '[La2 Nd1 Tm1 S4]' _cell_volume [188.9486] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.5000 0.5000 1 La La1 1 0.5000 0.0000 0.5000 1 Nd Nd2 1 0.5000 0.5000 0.0000 1 Tm Tm3 1 0.0000 0.0000 0.0000 1 S S4 2 0.2327 0.5000 0.2295 1 S S5 2 0.2437 0.0000 0.7630 1 ]

OQMD

1123928

Ti2AgOs

data_[Ti8Ag4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3098] _cell_length_b [6.3098] _cell_length_c [6.3098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ti2AgOs] _chemical_formula_sum '[Ti8 Ag4 Os4]' _cell_volume [251.2197] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm004109681

CuW2Au

data_[Cu1W2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7804] _cell_length_b [3.7804] _cell_length_c [4.3272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuW2Au] _chemical_formula_sum '[Cu1 W2 Au1]' _cell_volume [61.8412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 W W1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001729577

CsCdSN2

data_[Cs1Cd1S1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3796] _cell_length_b [4.3796] _cell_length_c [6.9746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCdSN2] _chemical_formula_sum '[Cs1 Cd1 S1 N2]' _cell_volume [133.7766] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm003388074

Ca(PmSn)2

data_[Ca4Pm8Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.0238] _cell_length_b [9.1539] _cell_length_c [12.3680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Ca(PmSn)2] _chemical_formula_sum '[Ca4 Pm8 Sn8]' _cell_volume [681.9822] _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 0.2500 0.8728 1 Pm Pm1 8 0.0000 0.0846 0.3658 1 Sn Sn2 4 0.0000 0.2500 0.1347 1 Sn Sn3 4 0.0000 0.2500 0.6038 1 ]

ALEX_PBE

agm004831394

CePm(HoS2)2

data_[Ce1Pm1Ho2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8205] _cell_length_b [3.9248] _cell_length_c [6.9234] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0757] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CePm(HoS2)2] _chemical_formula_sum '[Ce1 Pm1 Ho2 S4]' _cell_volume [175.1544] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.5000 0.5000 1 Pm Pm1 1 0.5000 0.0000 0.5000 1 Ho Ho2 1 0.0000 0.0000 0.0000 1 Ho Ho3 1 0.5000 0.5000 0.0000 1 S S4 2 0.2450 0.5000 0.2362 1 S S5 2 0.2545 0.0000 0.7637 1 ]

ALEX_PBE

agm004952796

Ca2LaNbO6

data_[Ca6La3Nb3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.8163] _cell_length_b [5.8163] _cell_length_c [15.1479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ca2LaNbO6] _chemical_formula_sum '[Ca6 La3 Nb3 O18]' _cell_volume [443.7903] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.4707 1 Ca Ca1 3 0.0000 0.0000 0.9738 1 La La2 3 0.0000 0.0000 0.1976 1 Nb Nb3 3 0.0000 0.0000 0.6847 1 O O4 9 0.0143 0.3919 0.4129 1 O O5 9 0.0655 0.6743 0.2577 1 ]

OQMD

827488

Mn4C5Se

data_[Mn4C5Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.9432] _cell_length_b [2.7811] _cell_length_c [11.7142] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8542] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Mn4C5Se] _chemical_formula_sum '[Mn4 C5 Se1]' _cell_volume [95.1996] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0061 0.5000 0.3990 1 Mn Mn1 1 0.1954 0.5000 0.7594 1 Mn Mn2 1 0.4371 0.0000 0.2562 1 Mn Mn3 1 0.8566 0.0000 0.0835 1 C C4 1 0.2535 0.0000 0.5179 1 Se Se5 1 0.3025 0.5000 0.9679 1 C C6 1 0.3289 0.0000 0.6398 1 C C7 1 0.5510 0.0000 0.4334 1 C C8 1 0.7383 0.0000 0.7145 1 C C9 1 0.9158 0.5000 0.2127 1 ]

ALEX_PBE

agm004762978

Rb2GeBiO4

data_[Rb4Ge2Bi2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.6022] _cell_length_b [6.6022] _cell_length_c [7.3835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Rb2GeBiO4] _chemical_formula_sum '[Rb4 Ge2 Bi2 O8]' _cell_volume [321.8372] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Rb Rb1 2 0.0000 0.5000 0.7500 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 Bi Bi3 2 0.0000 0.5000 0.2500 1 O O4 8 0.1235 0.8198 0.3542 1 ]

ALEX_PBE

agm005947487

Pr3HgPb3

data_[Pr12Hg4Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0723] _cell_length_b [4.7462] _cell_length_c [15.9326] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6012] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr3HgPb3] _chemical_formula_sum '[Pr12 Hg4 Pb12]' _cell_volume [870.1594] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0198 0.5000 0.3755 1 Pr Pr1 4 0.1017 0.5000 0.9238 1 Pr Pr2 4 0.2256 0.5000 0.2243 1 Hg Hg3 4 0.2404 0.0000 0.3622 1 Pb Pb4 4 0.0057 0.0000 0.7752 1 Pb Pb5 4 0.1247 0.0000 0.0742 1 Pb Pb6 4 0.1422 0.0000 0.5315 1 ]

ALEX_PBE

agm001073836

KMg4O2

data_[K2Mg8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3097] _cell_length_b [5.3097] _cell_length_c [13.5936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KMg4O2] _chemical_formula_sum '[K2 Mg8 O4]' _cell_volume [383.2402] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.2728 1 Mg Mg2 4 0.0000 0.5000 0.0000 1 O O3 4 0.0000 0.0000 0.4097 1 ]

OQMD

1647318

Er2SiPd

data_[Er4Si2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.2786] _cell_length_b [5.6026] _cell_length_c [7.2153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Er2SiPd] _chemical_formula_sum '[Er4 Si2 Pd2]' _cell_volume [172.9605] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.1110 0.1808 1 Er Er1 2 0.5000 0.3885 0.8240 1 Si Si2 2 0.5000 0.1143 0.4580 1 Pd Pd3 2 0.0000 0.3858 0.5373 1 ]

ALEX_PBE

agm003863332

CrMo2Br

data_[Cr1Mo2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0559] _cell_length_b [4.4162] _cell_length_c [4.7156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CrMo2Br] _chemical_formula_sum '[Cr1 Mo2 Br1]' _cell_volume [63.6391] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.5000 0.0000 1 Mo Mo1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 Br Br3 1 0.5000 0.0000 0.0000 1 ]

ALEX_PBE

agm004860431

Ba2NaPrS4

data_[Ba2Na1Pr1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5058] _cell_length_b [4.3662] _cell_length_c [7.5140] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8097] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ba2NaPrS4] _chemical_formula_sum '[Ba2 Na1 Pr1 S4]' _cell_volume [233.0980] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 0.5000 1 Ba Ba1 1 0.5000 0.0000 0.5000 1 Na Na2 1 0.5000 0.5000 0.0000 1 Pr Pr3 1 0.0000 0.0000 0.0000 1 S S4 2 0.2334 0.5000 0.2233 1 S S5 2 0.2414 0.0000 0.7690 1 ]

ALEX_PBE

agm002300908

CsYbPtO3

data_[Cs4Yb4Pt4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Yb 1.1000 1.7500 1.0840 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3083] _cell_length_b [3.8904] _cell_length_c [8.2089] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0408] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsYbPtO3] _chemical_formula_sum '[Cs4 Yb4 Pt4 O12]' _cell_volume [412.3128] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1438 0.5000 0.5698 1 Yb Yb1 4 0.1565 0.5000 0.0683 1 Pt Pt2 4 0.0067 0.0000 0.8127 1 O O3 4 0.0063 0.5000 0.8387 1 O O4 4 0.1478 0.0000 0.2489 1 O O5 4 0.1638 0.0000 0.8875 1 ]

ALEX_PBE

agm005969972

Ac2PrGa4

data_[Ac4Pr2Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3149] _cell_length_b [4.5543] _cell_length_c [19.7529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac2PrGa4] _chemical_formula_sum '[Ac4 Pr2 Ga8]' _cell_volume [388.1696] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1829 1 Pr Pr1 2 0.0000 0.5000 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.3673 1 Ga Ga3 4 0.0000 0.5000 0.0621 1 ]

ALEX_PBE

agm003611157

CeRuCl

data_[Ce4Ru4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7494] _cell_length_b [4.5238] _cell_length_c [10.3979] _cell_angle_alpha [90.0000] _cell_angle_beta [94.9422] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeRuCl] _chemical_formula_sum '[Ce4 Ru4 Cl4]' _cell_volume [316.3008] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0993 0.0000 0.6893 1 Ru Ru1 4 0.1737 0.5000 0.4582 1 Cl Cl2 4 0.2226 0.0000 0.1524 1 ]

OQMD

1492881

SmY2Ni2B2N3

data_[Sm2Y4Ni4B4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5104] _cell_length_b [3.5104] _cell_length_c [20.2606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SmY2Ni2B2N3] _chemical_formula_sum '[Sm2 Y4 Ni4 B4 N6]' _cell_volume [249.6723] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.0000 0.3759 1 Ni Ni2 4 0.0000 0.5000 0.2500 1 B B3 4 0.0000 0.0000 0.1908 1 N N4 4 0.0000 0.0000 0.1192 1 N N5 2 0.0000 0.0000 0.5000 1 ]

OQMD

1542765

Sr4Sc2Pt2O11

data_[Sr4Sc2Pt2O11] 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 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.6496] _cell_length_b [5.6516] _cell_length_c [9.7407] _cell_angle_alpha [73.4232] _cell_angle_beta [74.2019] _cell_angle_gamma [60.3677] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Sr4Sc2Pt2O11] _chemical_formula_sum '[Sr4 Sc2 Pt2 O11]' _cell_volume [255.8709] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1338 0.1255 0.6175 1 Sr Sr1 1 0.3752 0.3631 0.8832 1 Sr Sr2 1 0.6188 0.6242 0.1313 1 Sr Sr3 1 0.8836 0.8955 0.3654 1 Sc Sc4 1 0.2477 0.2612 0.2453 1 Sc Sc5 1 0.7567 0.7511 0.7599 1 Pt Pt6 1 0.4970 0.5047 0.5039 1 Pt Pt7 1 0.9985 0.0005 0.9951 1 O O8 1 0.1005 0.6609 0.6039 1 O O9 1 0.1049 0.1822 0.1030 1 O O10 1 0.1235 0.6669 0.1520 1 O O11 1 0.3708 0.8292 0.8708 1 O O12 1 0.4041 0.8554 0.3626 1 O O13 1 0.4189 0.2981 0.3972 1 O O14 1 0.5928 0.1484 0.6494 1 O O15 1 0.6231 0.1623 0.1127 1 O O16 1 0.8726 0.3368 0.8343 1 O O17 1 0.8844 0.8027 0.9073 1 O O18 1 0.8846 0.3648 0.3976 1 ]

ALEX_PBE

agm003481401

Pm6Dy2Y

data_[Pm24Dy8Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.5378] _cell_length_b [14.8024] _cell_length_c [6.2962] _cell_angle_alpha [90.0000] _cell_angle_beta [104.8315] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pm6Dy2Y] _chemical_formula_sum '[Pm24 Dy8 Y4]' _cell_volume [1219.6634] _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 8 0.0564 0.3812 0.5150 1 Pm Pm1 8 0.1066 0.0444 0.4466 1 Pm Pm2 8 0.2059 0.2172 0.2298 1 Dy Dy3 8 0.1983 0.4312 0.0986 1 Y Y4 4 0.0000 0.1798 0.7500 1 ]

MP

mp-777615

Sb2(SO4)3

data_[Sb16S24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.0726] _cell_length_b [9.2326] _cell_length_c [25.4540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [Sb2(SO4)3] _chemical_formula_sum '[Sb16 S24 O96]' _cell_volume [2132.1246] _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 [ Sb Sb0 8 0.0038 0.1193 0.5634 1 Sb Sb1 8 0.0090 0.1960 0.8204 1 S S2 8 0.1441 0.5551 0.7972 1 S S3 8 0.1489 0.2363 0.9497 1 S S4 8 0.1905 0.0876 0.1163 1 O O5 8 0.0716 0.1032 0.9599 1 O O6 8 0.0853 0.1364 0.4830 1 O O7 8 0.0891 0.1788 0.0818 1 O O8 8 0.0900 0.5940 0.8498 1 O O9 8 0.0935 0.6682 0.7589 1 O O10 8 0.0939 0.0903 0.2799 1 O O11 8 0.0947 0.0156 0.1562 1 O O12 8 0.1394 0.2126 0.3941 1 O O13 8 0.1889 0.0527 0.7969 1 O O14 8 0.1903 0.7334 0.9658 1 O O15 8 0.2023 0.6805 0.1434 1 O O16 8 0.2401 0.0190 0.5810 1 ]

QE_TB

JQE-538417

Sc2ZnIr2

data_[Sc4Zn2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.0101] _cell_length_b [3.0101] _cell_length_c [12.6307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc2ZnIr2] _chemical_formula_sum '[Sc4 Zn2 Ir4]' _cell_volume [114.4409] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.5000 0.2500 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.3726 1 ]

ALEX_PBE

agm005106311

SiTc2B

data_[Si3Tc6B3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.0150] _cell_length_b [3.0150] _cell_length_c [18.7996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SiTc2B] _chemical_formula_sum '[Si3 Tc6 B3]' _cell_volume [148.0008] _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 [ Tc Tc0 3 0.0000 0.0000 0.0709 1 Tc Tc1 3 0.0000 0.0000 0.2625 1 Si Si2 3 0.0000 0.0000 0.5004 1 B B3 3 0.0000 0.0000 0.6662 1 ]

ALEX_PBE

agm001038724

NaCrTe

data_[Na6Cr6Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8310] _cell_length_b [3.8310] _cell_length_c [36.1033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaCrTe] _chemical_formula_sum '[Na6 Cr6 Te6]' _cell_volume [458.8705] _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 [ Na Na0 6 0.0000 0.0000 0.1244 1 Cr Cr1 6 0.0000 0.0000 0.3186 1 Te Te2 6 0.0000 0.0000 0.3903 1 ]

ALEX_PBE

agm004121657

AlPBr2

data_[Al1P1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.1437] _cell_length_b [3.9278] _cell_length_c [7.0071] _cell_angle_alpha [90.0000] _cell_angle_beta [101.1537] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [AlPBr2] _chemical_formula_sum '[Al1 P1 Br2]' _cell_volume [138.8930] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5548 0.5000 0.2922 1 P P1 1 0.5918 0.0000 0.1167 1 Br Br2 1 0.0096 0.0000 0.0417 1 Br Br3 1 0.3438 0.5000 0.5494 1 ]

ALEX_PBE

agm004712806

Na4Cr3SeO8

data_[Na8Cr6Se2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1237] _cell_length_b [6.1216] _cell_length_c [6.4176] _cell_angle_alpha [90.0000] _cell_angle_beta [123.1788] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na4Cr3SeO8] _chemical_formula_sum '[Na8 Cr6 Se2 O16]' _cell_volume [365.7611] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.0000 1 Na Na1 2 0.0000 0.0000 0.0000 1 Na Na2 2 0.0000 0.5000 0.0000 1 Cr Cr3 4 0.2500 0.2500 0.5000 1 Cr Cr4 2 0.0000 0.5000 0.5000 1 Se Se5 2 0.0000 0.0000 0.5000 1 O O6 8 0.0265 0.2520 0.3101 1 O O7 4 0.2271 0.5000 0.6980 1 O O8 4 0.2375 0.5000 0.2817 1 ]

ALEX_PBE

agm005785085

SmCrF6

data_[Sm2Cr2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4916] _cell_length_b [8.2405] _cell_length_c [5.2001] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5646] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmCrF6] _chemical_formula_sum '[Sm2 Cr2 F12]' _cell_volume [230.5473] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.0000 0.5000 0.5000 1 F F2 8 0.1899 0.3448 0.7487 1 F F3 4 0.2344 0.0000 0.6944 1 ]

ALEX_PBE

agm003980438

La2ReOs

data_[La2Re1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.1008] _cell_length_b [4.7933] _cell_length_c [5.6700] _cell_angle_alpha [90.0000] _cell_angle_beta [96.0576] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La2ReOs] _chemical_formula_sum '[La2 Re1 Os1]' _cell_volume [83.8041] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.0000 0.2484 1 Re Re1 1 0.0000 0.5000 0.5000 1 Os Os2 1 0.5000 0.5000 0.0000 1 ]

ALEX_SCAN

agm002764756

CdTcF2

data_[Cd3Tc3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7398] _cell_length_b [2.7398] _cell_length_c [25.4435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdTcF2] _chemical_formula_sum '[Cd3 Tc3 F6]' _cell_volume [165.4074] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 3 -0.0000 -0.0000 0.5000 1 Tc Tc1 3 0.0000 0.0000 0.0000 1 F F2 6 0.0000 0.0000 0.0750 1 ]

ALEX_PBE

agm003580036

Ho6Ga3Cu

data_[Ho12Ga6Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [8.6765] _cell_length_b [11.3267] _cell_length_c [5.0115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Ho6Ga3Cu] _chemical_formula_sum '[Ho12 Ga6 Cu2]' _cell_volume [492.5094] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0032 0.7448 0.5000 1 Ho Ho1 4 0.1663 0.5848 0.0000 1 Ho Ho2 4 0.1686 0.9146 0.0000 1 Ga Ga3 4 0.1633 0.2549 0.0000 1 Ga Ga4 2 0.0000 0.0000 0.5000 1 Cu Cu5 2 0.0000 0.5000 0.5000 1 ]

OQMD

1561566

CeSm(CuSn)2

data_[Ce1Sm1Cu2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6156] _cell_length_b [4.6156] _cell_length_c [7.6725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CeSm(CuSn)2] _chemical_formula_sum '[Ce1 Sm1 Cu2 Sn2]' _cell_volume [141.5517] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.7376 1 Sm Sm1 1 0.0000 0.0000 0.2370 1 Cu Cu2 1 0.3333 0.6667 0.0571 1 Cu Cu3 1 0.6667 0.3333 0.5293 1 Sn Sn4 1 0.3333 0.6667 0.4613 1 Sn Sn5 1 0.6667 0.3333 0.9777 1 ]

ALEX_PBE

agm003341044

Tl3(GaI2)2

data_[Tl12Ga8I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.0108] _cell_length_b [13.4717] _cell_length_c [6.9420] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5566] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tl3(GaI2)2] _chemical_formula_sum '[Tl12 Ga8 I16]' _cell_volume [1401.1125] _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 8 0.1544 0.1253 0.5667 1 Tl Tl1 4 0.0000 0.3645 0.2500 1 Ga Ga2 8 0.1808 0.3073 0.0614 1 I I3 8 0.0786 0.1208 0.0259 1 I I4 8 0.1392 0.3850 0.6737 1 ]

ALEX_PBE

agm002616828

Y3TiHg

data_[Y3Ti1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3462] _cell_length_b [5.3462] _cell_length_c [5.3462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Y3TiHg] _chemical_formula_sum '[Y3 Ti1 Hg1]' _cell_volume [152.8026] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm006095092

Li5ScAg6

data_[Li10Sc2Ag12] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6403] _cell_length_b [6.3337] _cell_length_c [13.7569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li5ScAg6] _chemical_formula_sum '[Li10 Sc2 Ag12]' _cell_volume [404.3181] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3331 1 Li Li1 4 0.0000 0.5000 0.3385 1 Li Li2 2 0.0000 0.5000 0.0000 1 Sc Sc3 2 0.0000 0.0000 0.0000 1 Ag Ag4 8 0.0000 0.2569 0.1722 1 Ag Ag5 4 0.0000 0.2342 0.5000 1 ]

ALEX_PBE

agm002324736

ThZnGe

data_[Th2Zn2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3013] _cell_length_b [4.3013] _cell_length_c [7.1157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ThZnGe] _chemical_formula_sum '[Th2 Zn2 Ge2]' _cell_volume [131.6493] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 0.6653 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.5000 0.2303 1 ]

MP

mp-4698

K2Ge8O17

data_[K8Ge32O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.6593] _cell_length_b [8.9252] _cell_length_c [13.7684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2Ge8O17] _chemical_formula_sum '[K8 Ge32 O68]' _cell_volume [1678.5389] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0075 0.2500 0.5935 1 K K1 4 0.0922 0.2500 0.9818 1 Ge Ge2 8 0.0876 0.5930 0.8065 1 Ge Ge3 8 0.1238 0.5703 0.1809 1 Ge Ge4 8 0.1734 0.5747 0.6029 1 Ge Ge5 8 0.1940 0.0711 0.3870 1 O O6 8 0.0018 0.5495 0.1451 1 O O7 8 0.0967 0.0095 0.6905 1 O O8 8 0.1346 0.5603 0.3097 1 O O9 8 0.1412 0.0467 0.5033 1 O O10 8 0.1800 0.5294 0.8932 1 O O11 8 0.1979 0.0643 0.1213 1 O O12 4 0.0132 0.7500 0.8492 1 O O13 4 0.1485 0.7500 0.5452 1 O O14 4 0.1513 0.2500 0.3517 1 O O15 4 0.1636 0.7500 0.7478 1 O O16 4 0.1659 0.7500 0.1437 1 ]

ALEX_PBE

agm001179369

MgAl4Ge

data_[Mg4Al16Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6396] _cell_length_b [7.6396] _cell_length_c [7.6396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgAl4Ge] _chemical_formula_sum '[Mg4 Al16 Ge4]' _cell_volume [445.8824] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.2500 1 Al Al1 16 0.1247 0.1247 0.6247 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005725104

Tb7(Ho8Th3)2

data_[Tb28Ho64Th24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [15.6023] _cell_length_b [15.6023] _cell_length_c [15.6023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb7(Ho8Th3)2] _chemical_formula_sum '[Tb28 Ho64 Th24]' _cell_volume [3798.0945] _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 24 0.0000 0.2500 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.5000 1 Ho Ho2 32 0.1202 0.1202 0.3798 1 Ho Ho3 32 0.1583 0.3417 0.3417 1 Th Th4 24 0.0000 0.0000 0.1696 1 ]

ALEX_PBE

agm004414434

LaZr2Ru

data_[La4Zr8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0582] _cell_length_b [7.0582] _cell_length_c [7.0582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaZr2Ru] _chemical_formula_sum '[La4 Zr8 Ru4]' _cell_volume [351.6267] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Zr Zr2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm002136782

DyB2Ir2C

data_[Dy2B4Ir4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7650] _cell_length_b [3.7650] _cell_length_c [10.4367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [DyB2Ir2C] _chemical_formula_sum '[Dy2 B4 Ir4 C2]' _cell_volume [147.9410] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.3562 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 C C3 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004627342

Ba6BiI3Br2

data_[Ba12Bi2I6Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3486] _cell_length_b [14.4816] _cell_length_c [8.9259] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2710] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba6BiI3Br2] _chemical_formula_sum '[Ba12 Bi2 I6 Br4]' _cell_volume [1024.7468] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2457 0.1681 0.2308 1 Ba Ba1 4 0.2395 0.5000 0.2300 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 I I3 4 0.0000 0.1634 0.5000 1 I I4 2 0.0000 0.5000 0.5000 1 Br Br5 4 0.0000 0.3325 0.0000 1 ]

ALEX_PBE

agm005110656

Ba2SnCl

data_[Ba6Sn3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.6550] _cell_length_b [4.6550] _cell_length_c [26.4058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ba2SnCl] _chemical_formula_sum '[Ba6 Sn3 Cl3]' _cell_volume [495.5286] _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 0.0835 1 Ba Ba1 3 0.0000 0.0000 0.2521 1 Sn Sn2 3 0.0000 0.0000 0.6674 1 Cl Cl3 3 0.0000 0.0000 0.4970 1 ]

ALEX_PBE

agm005168784

CeTiP2Rh5

data_[Ce1Ti1P2Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0255] _cell_length_b [4.0255] _cell_length_c [9.9830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeTiP2Rh5] _chemical_formula_sum '[Ce1 Ti1 P2 Rh5]' _cell_volume [161.7695] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 P P2 2 0.5000 0.5000 0.2711 1 Rh Rh3 4 0.0000 0.5000 0.1634 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm005148022

TbPm5NdHo2

data_[Tb4Pm20Nd4Ho8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6664] _cell_length_b [20.3137] _cell_length_c [10.7219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [TbPm5NdHo2] _chemical_formula_sum '[Tb4 Pm20 Nd4 Ho8]' _cell_volume [1234.1490] _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 0.0882 0.9553 1 Pm Pm1 4 0.0000 0.0212 0.2411 1 Pm Pm2 4 0.0000 0.1078 0.5254 1 Pm Pm3 4 0.0000 0.2026 0.2045 1 Pm Pm4 4 0.0000 0.2185 0.8086 1 Pm Pm5 4 0.0000 0.4831 0.5232 1 Nd Nd6 4 0.0000 0.2983 0.5097 1 Ho Ho7 4 0.0000 0.3838 0.8193 1 Ho Ho8 4 0.0000 0.3896 0.2368 1 ]

ALEX_PBE

agm002272067

Er3Fe3Ge2Pt

data_[Er3Fe3Ge2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.7070] _cell_length_b [6.7070] _cell_length_c [4.3015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Er3Fe3Ge2Pt] _chemical_formula_sum '[Er3 Fe3 Ge2 Pt1]' _cell_volume [167.5738] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.4166 0.0000 1 Fe Fe1 3 0.0000 0.7858 0.5000 1 Ge Ge2 2 0.3333 0.6667 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]

QE_TB

JQE-357449

CoCl2

data_[Co1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.6811] _cell_length_b [4.3122] _cell_length_c [3.9182] _cell_angle_alpha [90.0000] _cell_angle_beta [115.6044] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CoCl2] _chemical_formula_sum '[Co1 Cl2]' _cell_volume [56.0873] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.9601 0.0000 0.0251 1 Cl Cl1 1 0.3089 0.0000 0.7062 1 Cl Cl2 1 0.9746 0.5000 0.1103 1 ]

ALEX_PBE

agm001603103

AlTcSb2H

data_[Al1Tc1Sb2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8321] _cell_length_b [4.8321] _cell_length_c [3.4978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlTcSb2H] _chemical_formula_sum '[Al1 Tc1 Sb2 H1]' _cell_volume [81.6693] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005164139

Pr2PuVN5

data_[Pr8Pu4V4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pu 1.2800 1.7500 0.9675 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.4767] _cell_length_b [14.0360] _cell_length_c [10.5166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pr2PuVN5] _chemical_formula_sum '[Pr8 Pu4 V4 N20]' _cell_volume [513.1947] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.3603 0.7967 1 Pr Pr1 4 0.0000 0.3894 0.1954 1 Pu Pu2 4 0.0000 0.2936 0.5072 1 V V3 4 0.0000 0.0052 0.9657 1 N N4 4 0.0000 0.0064 0.2973 1 N N5 4 0.0000 0.1234 0.5078 1 N N6 4 0.0000 0.1911 0.8778 1 N N7 4 0.0000 0.2147 0.1446 1 N N8 4 0.0000 0.4594 0.5314 1 ]

MP

mp-849299

Na3MnO3

data_[Na12Mn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [9.7124] _cell_length_b [9.7124] _cell_length_c [4.3620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Na3MnO3] _chemical_formula_sum '[Na12 Mn4 O12]' _cell_volume [411.4752] _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 0.1179 0.6337 0.0000 1 Na Na1 4 0.1605 0.8395 0.5000 1 Mn Mn2 4 0.1097 0.1097 0.0000 1 O O3 8 0.1050 0.3041 0.0000 1 O O4 4 0.0941 0.9059 0.0000 1 ]

ALEX_SCAN

agm004070233

SrTaSb

data_[Sr4Ta4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9514] _cell_length_b [6.9514] _cell_length_c [6.9514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTaSb] _chemical_formula_sum '[Sr4 Ta4 Sb4]' _cell_volume [335.9073] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm005820921

Ba2Hg16Bi

data_[Ba6Hg48Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [10.6115] _cell_length_b [10.6115] _cell_length_c [16.8466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ba2Hg16Bi] _chemical_formula_sum '[Ba6 Hg48 Bi3]' _cell_volume [1642.8519] _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 0.3268 1 Ba Ba1 3 0.0000 0.0000 0.6592 1 Hg Hg2 18 0.0073 0.3062 0.9993 1 Hg Hg3 9 0.0332 0.5166 0.8594 1 Hg Hg4 9 0.0504 0.5252 0.4817 1 Hg Hg5 9 0.0729 0.5365 0.1542 1 Hg Hg6 3 0.0000 0.0000 0.1098 1 Bi Bi7 3 0.0000 0.0000 0.9221 1 ]