c-bone/alldb_clean · Datasets at Hugging Face

Database stringclasses 6 values	Material ID stringlengths 4 12	Reduced Formula stringlengths 1 25	CIF stringlengths 759 8.78k
ALEX_PBE	agm005166781	Ac2Pm5PrHo	data_[Ac8Pm20Pr4Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.8592] _cell_length_b [20.6075] _cell_length_c [10.9756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ac2Pm5PrHo] _chemical_formula_sum '[Ac8 Pm20 Pr4 Ho4]' _cell_volume [1325.2171] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3831 0.8181 1 Ac Ac1 4 0.0000 0.3860 0.2310 1 Pm Pm2 4 0.0000 0.0170 0.2414 1 Pr Pr3 4 0.0000 0.0891 0.9641 1 Pm Pm4 4 0.0000 0.1133 0.5197 1 Pm Pm5 4 0.0000 0.2046 0.2050 1 Pm Pm6 4 0.0000 0.2182 0.8127 1 Pm Pm7 4 0.0000 0.4812 0.5218 1 Ho Ho8 4 0.0000 0.2942 0.5101 1 ]
QE_TB	JQE-11818	P	data_[P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [2.1159] _cell_length_b [2.1159] _cell_length_c [6.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [P] _chemical_formula_sum '[P1]' _cell_volume [24.6218] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003391078	Na2Tl2Sn	data_[Na4Tl4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2189] _cell_length_b [16.0424] _cell_length_c [3.3604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Na2Tl2Sn] _chemical_formula_sum '[Na4 Tl4 Sn2]' _cell_volume [281.3418] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.3979 0.5000 1 Tl Tl1 4 0.0000 0.1963 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 ]
OQMD	477435	PuB2Pb	data_[Pu4B8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3620] _cell_length_b [6.3620] _cell_length_c [6.3620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PuB2Pb] _chemical_formula_sum '[Pu4 B8 Pb4]' _cell_volume [257.5034] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.0000 1 B B1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004256760	ZnCdPt2	data_[Zn2Cd2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.0931] _cell_length_b [2.9346] _cell_length_c [4.7387] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7081] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ZnCdPt2] _chemical_formula_sum '[Zn2 Cd2 Pt4]' _cell_volume [131.2912] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.4877 0.0000 0.4209 1 Cd Cd1 2 0.2560 0.0000 0.8228 1 Pt Pt2 2 0.0062 0.0000 0.9307 1 Pt Pt3 2 0.2501 0.5000 0.3256 1 ]
ALEX_PBE	agm004578101	Cs2Ac(PSe3)2	data_[Cs4Ac2P4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ac 1.1000 1.9500 1.2600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2232] _cell_length_b [7.5731] _cell_length_c [8.8567] _cell_angle_alpha [90.0000] _cell_angle_beta [119.2364] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Ac(PSe3)2] _chemical_formula_sum '[Cs4 Ac2 P4 Se12]' _cell_volume [773.9411] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2181 0.5000 0.2079 1 Ac Ac1 2 0.0000 0.5000 0.5000 1 P P2 4 0.0435 0.0000 0.1635 1 Se Se3 8 0.0406 0.2428 0.8016 1 Se Se4 4 0.2408 0.0000 0.3458 1 ]
OQMD	522195	TmPuGa2	data_[Tm4Pu4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9495] _cell_length_b [6.9495] _cell_length_c [6.9495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmPuGa2] _chemical_formula_sum '[Tm4 Pu4 Ga8]' _cell_volume [335.6247] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.0000 0.0000 0.5000 1 Ga Ga2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004484646	CsRb2OsF6	data_[Cs4Rb8Os4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Os 2.2000 1.3000 0.6730 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.6241] _cell_length_b [9.6241] _cell_length_c [9.6241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsRb2OsF6] _chemical_formula_sum '[Cs4 Rb8 Os4 F24]' _cell_volume [891.4160] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Rb Rb1 8 0.2500 0.2500 0.2500 1 Os Os2 4 0.0000 0.0000 0.5000 1 F F3 24 0.0000 0.0000 0.2873 1 ]
OQMD	958222	ScFeRe	data_[Sc4Fe4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8335] _cell_length_b [5.8335] _cell_length_c [5.8335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScFeRe] _chemical_formula_sum '[Sc4 Fe4 Re4]' _cell_volume [198.5142] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN	agm002263090	Tm3Co2Ni	data_[Tm3Co2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2343] _cell_length_b [3.2343] _cell_length_c [9.7510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm3Co2Ni] _chemical_formula_sum '[Tm3 Co2 Ni1]' _cell_volume [102.0045] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.3304 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 Co Co2 2 0.5000 0.5000 0.1676 1 Ni Ni3 1 0.5000 0.5000 0.5000 1 ]
OQMD	1453516	Tb4Fe4O13	data_[Tb8Fe8O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.0839] _cell_length_b [7.1046] _cell_length_c [10.1227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Tb4Fe4O13] _chemical_formula_sum '[Tb8 Fe8 O26]' _cell_volume [509.4565] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2459 0.3768 1 Tb Tb1 4 0.2361 0.0000 0.1122 1 Fe Fe2 4 0.0000 0.2437 0.8775 1 Fe Fe3 4 0.2493 0.0000 0.6287 1 O O4 8 0.1935 0.2344 0.7498 1 O O5 8 0.1998 0.2971 0.9975 1 O O6 2 0.0000 0.0000 0.2490 1 O O7 2 0.0000 0.0000 0.5435 1 O O8 2 0.0000 0.0000 0.9591 1 O O9 2 0.0000 0.5000 0.2204 1 O O10 2 0.0000 0.5000 0.5045 1 ]
OQMD	744470	LuCr2Bi	data_[Lu4Cr8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0775] _cell_length_b [7.0775] _cell_length_c [7.0775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuCr2Bi] _chemical_formula_sum '[Lu4 Cr8 Bi4]' _cell_volume [354.5254] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.2500 0.2500 0.2500 1 Bi Bi3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm004617379	TbCe2(ErTe2)3	data_[Tb2Ce4Er6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.2180] _cell_length_b [4.3384] _cell_length_c [8.8696] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6720] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbCe2(ErTe2)3] _chemical_formula_sum '[Tb2 Ce4 Er6 Te12]' _cell_volume [715.3852] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.0000 1 Ce Ce1 4 0.1676 0.0000 0.3355 1 Er Er2 4 0.1681 0.0000 0.8336 1 Er Er3 2 0.0000 0.5000 0.5000 1 Te Te4 4 0.0035 0.0000 0.7488 1 Te Te5 4 0.1630 0.5000 0.5916 1 Te Te6 4 0.1668 0.5000 0.0741 1 ]
ALEX_PBE	agm004465385	LaPb	data_[La6Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [8.8967] _cell_length_b [8.8967] _cell_length_c [6.5311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [LaPb] _chemical_formula_sum '[La6 Pb6]' _cell_volume [447.6867] _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 [ La La0 6 0.0891 0.7695 0.2500 1 Pb Pb1 6 0.1232 0.6586 0.7500 1 ]
ALEX_PBE	agm003918139	CuMo2	data_[Cu1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4726] _cell_length_b [4.4726] _cell_length_c [2.5705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CuMo2] _chemical_formula_sum '[Cu1 Mo2]' _cell_volume [44.5320] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Mo Mo1 2 0.3333 0.6667 0.3496 1 ]
ALEX_PBE	agm003843556	ScBeIn2	data_[Sc2Be2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4256] _cell_length_b [4.8889] _cell_length_c [7.3017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ScBeIn2] _chemical_formula_sum '[Sc2 Be2 In4]' _cell_volume [157.9825] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.5000 1 Be Be1 2 0.0000 0.5000 0.0000 1 In In2 4 0.0000 0.0000 0.2128 1 ]
ALEX_SCAN	agm004435311	Rh2WSe	data_[Rh4W2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0524] _cell_length_b [4.3249] _cell_length_c [8.6931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Rh2WSe] _chemical_formula_sum '[Rh4 W2 Se2]' _cell_volume [114.7590] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rh Rh0 4 0.0000 0.0000 0.2303 1 W W1 2 0.0000 0.5000 0.0000 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm001122023	AcZr2Ru	data_[Ac1Zr2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zr 1.3300 1.5500 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3866] _cell_length_b [3.3866] _cell_length_c [8.3374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcZr2Ru] _chemical_formula_sum '[Ac1 Zr2 Ru1]' _cell_volume [95.6242] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.5000 0.5000 0.5000 1 Zr Zr1 2 0.0000 0.0000 0.1863 1 Ru Ru2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm002205846	Zr3Co5	data_[Zr3Co5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2021] _cell_length_b [3.2021] _cell_length_c [11.7191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr3Co5] _chemical_formula_sum '[Zr3 Co5]' _cell_volume [120.1644] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.5000 0.5000 0.1348 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 Co Co2 2 0.0000 0.0000 0.2621 1 Co Co3 2 0.5000 0.5000 0.3703 1 Co Co4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001532058	ScGeC2S	data_[Sc1Ge1C2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1439] _cell_length_b [4.1439] _cell_length_c [5.8138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScGeC2S] _chemical_formula_sum '[Sc1 Ge1 C2 S1]' _cell_volume [99.8334] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Ge Ge1 1 0.0000 0.0000 0.5000 1 C C2 2 0.0000 0.5000 0.0000 1 S S3 1 0.5000 0.5000 0.5000 1 ]
OQMD	1749591	CeNdS3	data_[Ce4Nd4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5521] _cell_length_b [4.1046] _cell_length_c [15.7398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CeNdS3] _chemical_formula_sum '[Ce4 Nd4 S12]' _cell_volume [487.9044] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1435 0.7500 0.7971 1 Nd Nd1 4 0.2338 0.2500 0.5440 1 S S2 4 0.0097 0.7500 0.6078 1 S S3 4 0.1254 0.2500 0.9349 1 S S4 4 0.1468 0.7500 0.2179 1 ]
ALEX_PBE	agm002347845	Nb2CdPd2	data_[Nb4Cd2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8756] _cell_length_b [7.8756] _cell_length_c [2.8874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Nb2CdPd2] _chemical_formula_sum '[Nb4 Cd2 Pd4]' _cell_volume [179.0881] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.1718 0.6718 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.1235 0.3765 0.0000 1 ]
ALEX_PBE	agm005934575	Tm2PuOs2	data_[Tm4Pu2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2499] _cell_length_b [5.7327] _cell_length_c [8.9222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tm2PuOs2] _chemical_formula_sum '[Tm4 Pu2 Os4]' _cell_volume [217.3760] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.5000 0.3027 1 Pu Pu1 2 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.2295 0.0000 1 ]
ALEX_PBE	agm005706753	Pr8Sm3Dy4	data_[Pr24Sm9Dy12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.0921] _cell_length_b [7.0921] _cell_length_c [36.2021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr8Sm3Dy4] _chemical_formula_sum '[Pr24 Sm9 Dy12]' _cell_volume [1576.9142] _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 [ Pr Pr0 18 0.0010 0.5005 0.7494 1 Pr Pr1 6 0.0000 0.0000 0.2464 1 Sm Sm2 9 0.0000 0.5000 0.5000 1 Dy Dy3 6 0.0000 0.0000 0.3352 1 Dy Dy4 3 -0.0000 -0.0000 0.5000 1 Dy Dy5 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001565040	Rb2SrBiF	data_[Rb2Sr1Bi1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3874] _cell_length_b [5.3874] _cell_length_c [5.7972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2SrBiF] _chemical_formula_sum '[Rb2 Sr1 Bi1 F1]' _cell_volume [168.2569] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004043776	CaMg2Si	data_[Ca1Mg2Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3922] _cell_length_b [4.0804] _cell_length_c [6.7406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaMg2Si] _chemical_formula_sum '[Ca1 Mg2 Si1]' _cell_volume [93.2991] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.5000 0.5000 1 Mg Mg1 2 0.5000 0.0000 0.2069 1 Si Si2 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005732227	Mn(CoBr3)2	data_[Mn2Co4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9253] _cell_length_b [3.9378] _cell_length_c [11.0459] _cell_angle_alpha [90.0000] _cell_angle_beta [97.4292] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn(CoBr3)2] _chemical_formula_sum '[Mn2 Co4 Br12]' _cell_volume [557.4820] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.2084 0.5000 0.7442 1 Br Br2 4 0.1062 0.0000 0.2227 1 Br Br3 4 0.1279 0.5000 0.9331 1 Br Br4 4 0.1510 0.0000 0.6271 1 ]
ALEX_PBE	agm002680039	VH2I	data_[V4H8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9620] _cell_length_b [5.9620] _cell_length_c [5.9620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VH2I] _chemical_formula_sum '[V4 H8 I4]' _cell_volume [211.9221] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.0000 1 H H1 8 0.2500 0.2500 0.2500 1 I I2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm003172074	Ba2InPb	data_[Ba2In1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8143] _cell_length_b [4.9423] _cell_length_c [7.6440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ba2InPb] _chemical_formula_sum '[Ba2 In1 Pb1]' _cell_volume [144.1001] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 0.2528 1 In In1 1 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm003791253	CoNi2P	data_[Co2Ni4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.5759] _cell_length_b [3.5759] _cell_length_c [6.5755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CoNi2P] _chemical_formula_sum '[Co2 Ni4 P2]' _cell_volume [84.0809] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.5000 0.7500 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.2500 1 P P3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004268905	Mo2PRh	data_[Mo8P4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1564] _cell_length_b [6.1564] _cell_length_c [6.1564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mo2PRh] _chemical_formula_sum '[Mo8 P4 Rh4]' _cell_volume [233.3368] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.0000 0.0000 0.0000 1 Mo Mo1 4 0.2500 0.2500 0.2500 1 P P2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm001510057	Sr2MgTiV	data_[Sr2Mg1Ti1V1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2051] _cell_length_b [6.2051] _cell_length_c [4.3513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2MgTiV] _chemical_formula_sum '[Sr2 Mg1 Ti1 V1]' _cell_volume [167.5407] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Ti Ti2 1 0.5000 0.5000 0.0000 1 V V3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003411937	Ca2Ga3Si	data_[Ca2Ga3Si1] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2290] _cell_length_b [4.4071] _cell_length_c [7.2652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ca2Ga3Si] _chemical_formula_sum '[Ca2 Ga3 Si1]' _cell_volume [135.4069] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.5000 0.9952 1 Ca Ca1 1 0.5000 0.5000 0.5041 1 Ga Ga2 1 0.0000 0.0000 0.3334 1 Ga Ga3 1 0.5000 0.0000 0.1698 1 Ga Ga4 1 0.5000 0.0000 0.8330 1 Si Si5 1 0.0000 0.0000 0.6646 1 ]
ALEX_PBE	agm004127476	Tl2ReTe	data_[Tl4Re2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.3181] _cell_length_b [5.4815] _cell_length_c [11.0908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Tl2ReTe] _chemical_formula_sum '[Tl4 Re2 Te2]' _cell_volume [201.7225] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.9868 1 Tl Tl1 2 0.0000 0.5000 0.7127 1 Re Re2 2 0.0000 0.0000 0.4928 1 Te Te3 2 0.0000 0.5000 0.3077 1 ]
ALEX_PBE	agm002263219	SrInCo2	data_[Sr2In2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.3661] _cell_length_b [3.9513] _cell_length_c [7.7863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [SrInCo2] _chemical_formula_sum '[Sr2 In2 Co4]' _cell_volume [165.0938] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.0000 0.6898 1 In In1 2 0.2500 0.5000 0.3091 1 Co Co2 2 0.0000 0.5000 0.0000 1 Co Co3 2 0.2500 0.0000 0.0611 1 ]
ALEX_PBE	agm006108248	Ce4DyBi5	data_[Ce8Dy2Bi10] 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 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5775] _cell_length_b [6.4772] _cell_length_c [22.8874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce4DyBi5] _chemical_formula_sum '[Ce8 Dy2 Bi10]' _cell_volume [678.5935] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.1983 1 Ce Ce1 4 0.0000 0.0000 0.4004 1 Dy Dy2 2 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.0000 0.5000 0.2004 1 Bi Bi4 4 0.0000 0.5000 0.4026 1 Bi Bi5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm004136895	K2MoIr	data_[K8Mo4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9986] _cell_length_b [6.9986] _cell_length_c [6.9986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [K2MoIr] _chemical_formula_sum '[K8 Mo4 Ir4]' _cell_volume [342.7956] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 K K1 4 0.2500 0.2500 0.7500 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001222931	GdHoSc2	data_[Gd1Ho1Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8863] _cell_length_b [4.8863] _cell_length_c [4.6550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GdHoSc2] _chemical_formula_sum '[Gd1 Ho1 Sc2]' _cell_volume [111.1444] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.0000 0.0000 0.5000 1 Ho Ho1 1 0.5000 0.5000 0.5000 1 Sc Sc2 2 0.0000 0.5000 0.0000 1 ]
OQMD	380477	CoAs2Au	data_[Co4As8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3765] _cell_length_b [6.3765] _cell_length_c [6.3765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CoAs2Au] _chemical_formula_sum '[Co4 As8 Au4]' _cell_volume [259.2728] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.0000 1 As As1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
OQMD	418000	Ba2ErCu	data_[Ba8Er4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3119] _cell_length_b [8.3119] _cell_length_c [8.3119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2ErCu] _chemical_formula_sum '[Ba8 Er4 Cu4]' _cell_volume [574.2491] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004567591	Tb2Y2Ga4Au	data_[Tb4Y4Ga8Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.0646] _cell_length_b [7.0646] _cell_length_c [8.8693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb2Y2Ga4Au] _chemical_formula_sum '[Tb4 Y4 Ga8 Au2]' _cell_volume [442.6534] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.3142 1 Y Y1 4 0.0000 0.5000 0.2500 1 Ga Ga2 8 0.2472 0.2472 0.5000 1 Au Au3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002874184	Ti2SeO	data_[Ti8Se4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.9917] _cell_length_b [4.9917] _cell_length_c [10.9360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ti2SeO] _chemical_formula_sum '[Ti8 Se4 O4]' _cell_volume [272.4938] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.1479 0.2500 0.6250 1 Se Se1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004750642	Tl2NiHSe2	data_[Tl8Ni4H4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [5.7988] _cell_length_b [16.9399] _cell_length_c [5.2065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Tl2NiHSe2] _chemical_formula_sum '[Tl8 Ni4 H4 Se8]' _cell_volume [511.4401] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2204 0.3286 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 H H2 4 0.0000 0.0000 0.2500 1 Se Se3 8 0.2200 0.0708 0.0000 1 ]
ALEX_PBE	agm005547669	Zn6Ir	data_[Zn12Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.5965] _cell_length_b [8.0539] _cell_length_c [4.0817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Zn6Ir] _chemical_formula_sum '[Zn12 Ir2]' _cell_volume [216.8485] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.2883 0.0000 1 Zn Zn1 4 0.1987 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.5000 1 Ir Ir3 2 0.0000 0.5000 0.5000 1 ]
OQMD	437780	Er2ThMg	data_[Er8Th4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7852] _cell_length_b [7.7852] _cell_length_c [7.7852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Er2ThMg] _chemical_formula_sum '[Er8 Th4 Mg4]' _cell_volume [471.8544] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2500 0.2500 0.2500 1 Th Th1 4 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005196841	RbPmSO	data_[Rb3Pm3S3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pm 1.1300 1.8500 1.1100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8615] _cell_length_b [3.8615] _cell_length_c [22.4134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [RbPmSO] _chemical_formula_sum '[Rb3 Pm3 S3 O3]' _cell_volume [289.4370] _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 3 0.0000 0.0000 0.3823 1 Pm Pm1 3 0.0000 0.0000 0.5393 1 S S2 3 0.0000 0.0000 0.9506 1 O O3 3 0.0000 0.0000 0.1632 1 ]
ALEX_PBE	agm004601925	Dy3Y(ErAs3)2	data_[Dy6Y2Er4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1146] _cell_length_b [12.3207] _cell_length_c [7.1124] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4489] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy3Y(ErAs3)2] _chemical_formula_sum '[Dy6 Y2 Er4 As12]' _cell_volume [587.8813] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.1663 0.5000 1 Y Y1 2 0.0000 0.0000 0.0000 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Er Er3 4 0.0000 0.3332 0.0000 1 As As4 8 0.2496 0.3325 0.7512 1 As As5 4 0.2478 0.5000 0.2485 1 ]
ALEX_PBE	agm005059703	FeBiPbO4	data_[Fe4Bi4Pb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.4616] _cell_length_b [9.9267] _cell_length_c [7.5211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [FeBiPbO4] _chemical_formula_sum '[Fe4 Bi4 Pb4 O16]' _cell_volume [482.4275] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.1446 0.2500 1 Bi Bi1 4 0.0000 0.1668 0.7500 1 Pb Pb2 4 0.0000 0.5000 0.0000 1 O O3 8 0.0000 0.2447 0.0412 1 O O4 8 0.2175 0.0046 0.2500 1 ]
ALEX_PBE	agm004485770	Rb2YClF6	data_[Rb4Y2Cl2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.4039] _cell_length_b [6.4039] _cell_length_c [10.5031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2YClF6] _chemical_formula_sum '[Rb4 Y2 Cl2 F12]' _cell_volume [430.7282] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 2 0.0000 0.0000 0.0000 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 F F3 8 0.2407 0.2407 0.0000 1 F F4 4 0.0000 0.0000 0.2060 1 ]
OQMD	765177	HfZnCoRu	data_[Hf4Zn4Co4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1453] _cell_length_b [6.1453] _cell_length_c [6.1453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfZnCoRu] _chemical_formula_sum '[Hf4 Zn4 Co4 Ru4]' _cell_volume [232.0725] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm001989361	CeTi2Si	data_[Ce3Ti6Si3] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5439] _cell_length_b [4.5439] _cell_length_c [11.7296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeTi2Si] _chemical_formula_sum '[Ce3 Ti6 Si3]' _cell_volume [209.7376] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Ti Ti1 6 0.0000 0.0000 0.2350 1 Si Si2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm004849995	TbPm(TmBi2)2	data_[Tb2Pm2Tm4Bi8] 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 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.3408] _cell_length_b [6.3408] _cell_length_c [12.6956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TbPm(TmBi2)2] _chemical_formula_sum '[Tb2 Pm2 Tm4 Bi8]' _cell_volume [510.4418] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Tm Tm2 4 0.0000 0.5000 0.2500 1 Bi Bi3 4 0.0000 0.0000 0.2479 1 Bi Bi4 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005541389	O2F	data_[O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1722] _cell_length_b [5.6337] _cell_length_c [4.4703] _cell_angle_alpha [90.0000] _cell_angle_beta [102.9482] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [O2F] _chemical_formula_sum '[O8 F4]' _cell_volume [176.0348] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ O O0 4 0.0016 0.0000 0.3672 1 O O1 4 0.0846 0.5000 0.0474 1 F F2 4 0.2323 0.5000 0.7103 1 ]
ALEX_PBE	agm002644717	Be2GaP	data_[Be8Ga4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8498] _cell_length_b [5.8498] _cell_length_c [5.8498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2GaP] _chemical_formula_sum '[Be8 Ga4 P4]' _cell_volume [200.1861] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 4 0.0000 0.0000 0.5000 1 P P2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005789123	Tl2Cd6Ga	data_[Tl4Cd12Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.2653] _cell_length_b [8.8605] _cell_length_c [3.3920] _cell_angle_alpha [90.0000] _cell_angle_beta [94.4468] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl2Cd6Ga] _chemical_formula_sum '[Tl4 Cd12 Ga2]' _cell_volume [457.4081] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.1673 0.5000 0.9945 1 Cd Cd1 8 0.1640 0.1654 0.4026 1 Cd Cd2 4 0.0000 0.3264 0.5000 1 Ga Ga3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002674027	Zr2IF	data_[Zr8I4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7699] _cell_length_b [6.7699] _cell_length_c [6.7699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zr2IF] _chemical_formula_sum '[Zr8 I4 F4]' _cell_volume [310.2808] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 I I1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]
OQMD	1307524	CsSmGaTe3	data_[Cs4Sm4Ga4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.8891] _cell_length_b [16.5179] _cell_length_c [12.0193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsSmGaTe3] _chemical_formula_sum '[Cs4 Sm4 Ga4 Te12]' _cell_volume [970.6451] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2471 0.2500 1 Sm Sm1 4 0.0000 0.5000 0.0000 1 Ga Ga2 4 0.0000 0.0267 0.7500 1 Te Te3 8 0.0000 0.1204 0.5583 1 Te Te4 4 0.0000 0.4456 0.7500 1 ]
OQMD	1254494	CsAgOsSe3	data_[Cs4Ag4Os4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9050] _cell_length_b [16.2893] _cell_length_c [10.0886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsAgOsSe3] _chemical_formula_sum '[Cs4 Ag4 Os4 Se12]' _cell_volume [641.7342] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2399 0.7500 1 Ag Ag1 4 0.0000 0.4551 0.2500 1 Os Os2 4 0.0000 0.0000 0.0000 1 Se Se3 8 0.0000 0.3993 0.0165 1 Se Se4 4 0.0000 0.0643 0.2500 1 ]
ALEX_PBE	agm002164445	Cr4N	data_[Cr4N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7796] _cell_length_b [3.7796] _cell_length_c [3.7796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cr4N] _chemical_formula_sum '[Cr4 N1]' _cell_volume [53.9915] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.5000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN	agm001672173	BaReAs2Br	data_[Ba1Re1As2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7527] _cell_length_b [5.7527] _cell_length_c [5.8531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaReAs2Br] _chemical_formula_sum '[Ba1 Re1 As2 Br1]' _cell_volume [193.6985] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Re Re1 1 0.5000 0.5000 0.5000 1 As As2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm002843431	KRb2Hg	data_[K4Rb8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [11.3207] _cell_length_b [11.3207] _cell_length_c [7.4568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KRb2Hg] _chemical_formula_sum '[K4 Rb8 Hg4]' _cell_volume [955.6451] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1674 0.7500 0.1250 1 K K1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001401063	BaErMgHg	data_[Ba4Er4Mg4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9614] _cell_length_b [7.9614] _cell_length_c [7.9614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaErMgHg] _chemical_formula_sum '[Ba4 Er4 Mg4 Hg4]' _cell_volume [504.6174] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Er Er1 4 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm005914415	Y5Ru2Pb	data_[Y20Ru8Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.7405] _cell_length_b [7.7405] _cell_length_c [13.8603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Y5Ru2Pb] _chemical_formula_sum '[Y20 Ru8 Pb4]' _cell_volume [830.4391] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 16 0.1588 0.3412 0.3681 1 Y Y1 4 0.0000 0.0000 0.0000 1 Ru Ru2 8 0.1407 0.6407 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.2500 1 ]
ALEX_SCAN	agm001585692	Te2SeClF	data_[Te2Se1Cl1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7020] _cell_length_b [4.7020] _cell_length_c [4.9670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Te2SeClF] _chemical_formula_sum '[Te2 Se1 Cl1 F1]' _cell_volume [109.8129] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.0000 1 Se Se1 1 0.5000 0.5000 0.5000 1 Cl Cl2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003419744	Tm3In2Pb	data_[Tm3In2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4511] _cell_length_b [3.4511] _cell_length_c [13.2401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm3In2Pb] _chemical_formula_sum '[Tm3 In2 Pb1]' _cell_volume [157.6889] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.5000 0.5000 0.3246 1 Tm Tm1 1 0.5000 0.5000 0.0000 1 In In2 2 0.0000 0.0000 0.1646 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002007837	NbTlBi2	data_[Nb3Tl3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4524] _cell_length_b [3.4524] _cell_length_c [34.2394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbTlBi2] _chemical_formula_sum '[Nb3 Tl3 Bi6]' _cell_volume [353.4229] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 3 -0.0000 -0.0000 0.5000 1 Tl Tl1 3 0.0000 0.0000 0.0000 1 Bi Bi2 6 0.0000 0.0000 0.1023 1 ]
ALEX_SCAN	agm002701435	MnFe2As	data_[Mn4Fe8As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6165] _cell_length_b [5.6165] _cell_length_c [5.6165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnFe2As] _chemical_formula_sum '[Mn4 Fe8 As4]' _cell_volume [177.1773] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Fe Fe1 8 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 ]
OQMD	542877	TaCdRe2	data_[Ta4Cd4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4293] _cell_length_b [6.4293] _cell_length_c [6.4293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaCdRe2] _chemical_formula_sum '[Ta4 Cd4 Re8]' _cell_volume [265.7587] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Re Re2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm003947284	LiRuPt2	data_[Li3Ru3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7262] _cell_length_b [2.7262] _cell_length_c [26.9996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiRuPt2] _chemical_formula_sum '[Li3 Ru3 Pt6]' _cell_volume [173.7778] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Ru Ru1 3 0.0000 0.0000 0.0000 1 Pt Pt2 6 0.0000 0.0000 0.7519 1 ]
ALEX_PBE	agm004975600	InCu2MoO6	data_[In4Cu8Mo4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0387] _cell_length_b [9.1943] _cell_length_c [5.4621] _cell_angle_alpha [90.0000] _cell_angle_beta [95.9961] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [InCu2MoO6] _chemical_formula_sum '[In4 Cu8 Mo4 O24]' _cell_volume [501.3818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0871 0.2500 1 Cu Cu1 8 0.2007 0.3943 0.2854 1 Mo Mo2 4 0.0000 0.2950 0.7500 1 O O3 8 0.1019 0.2577 0.0650 1 O O4 8 0.1078 0.1016 0.6176 1 O O5 8 0.1248 0.4156 0.6327 1 ]
ALEX_PBE	agm001551127	TiCo2HSe	data_[Ti1Co2H1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4568] _cell_length_b [4.4568] _cell_length_c [3.2934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiCo2HSe] _chemical_formula_sum '[Ti1 Co2 H1 Se1]' _cell_volume [65.4175] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Co Co1 2 0.0000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.5000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001617282	Be2HRuPt	data_[Be2H1Ru1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9001] _cell_length_b [3.9001] _cell_length_c [3.2369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2HRuPt] _chemical_formula_sum '[Be2 H1 Ru1 Pt1]' _cell_volume [49.2347] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.0000 1 H H1 1 0.0000 0.0000 0.0000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003522500	Hg2PCl8	data_[Hg4P2Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3280] _cell_length_b [6.8073] _cell_length_c [9.8521] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0033] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hg2PCl8] _chemical_formula_sum '[Hg4 P2 Cl16]' _cell_volume [781.7293] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1737 0.5000 0.5713 1 P P1 2 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.1250 0.2234 0.0944 1 Cl Cl3 4 0.0465 0.5000 0.7012 1 Cl Cl4 4 0.1859 0.0000 0.5399 1 ]
OQMD	532587	PaTa2Rh	data_[Pa4Ta8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6565] _cell_length_b [6.6565] _cell_length_c [6.6565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PaTa2Rh] _chemical_formula_sum '[Pa4 Ta8 Rh4]' _cell_volume [294.9444] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 8 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003736369	LiZnAu4	data_[Li4Zn4Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.5747] _cell_length_b [7.5431] _cell_length_c [11.0944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LiZnAu4] _chemical_formula_sum '[Li4 Zn4 Au16]' _cell_volume [466.5291] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.3618 1 Zn Zn1 4 0.0000 0.2500 0.8886 1 Au Au2 8 0.2452 0.0000 0.5000 1 Au Au3 8 0.2500 0.0206 0.7500 1 ]
ALEX_PBE	agm003647868	Nb5Tc4W	data_[Nb5Tc4W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2021] _cell_length_b [3.2021] _cell_length_c [16.0486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb5Tc4W] _chemical_formula_sum '[Nb5 Tc4 W1]' _cell_volume [164.5569] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.5000 0.5000 0.1017 1 Nb Nb1 2 0.5000 0.5000 0.3010 1 Nb Nb2 1 0.5000 0.5000 0.5000 1 Tc Tc3 2 0.0000 0.0000 0.2025 1 Tc Tc4 2 0.0000 0.0000 0.4007 1 W W5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004136091	CaTaOs2	data_[Ca2Ta2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9016] _cell_length_b [3.9016] _cell_length_c [9.1866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CaTaOs2] _chemical_formula_sum '[Ca2 Ta2 Os4]' _cell_volume [139.8444] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ta Ta1 2 0.0000 0.5000 0.2500 1 Os Os2 2 0.0000 0.0000 0.5000 1 Os Os3 2 0.0000 0.5000 0.7500 1 ]
OQMD	389433	Pr2MgOs	data_[Pr8Mg4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3336] _cell_length_b [7.3336] _cell_length_c [7.3336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pr2MgOs] _chemical_formula_sum '[Pr8 Mg4 Os4]' _cell_volume [394.4137] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005852842	PmSn2Rh3	data_[Pm6Sn12Rh18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.5215] _cell_length_b [4.2682] _cell_length_c [10.1015] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1524] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmSn2Rh3] _chemical_formula_sum '[Pm6 Sn12 Rh18]' _cell_volume [721.8441] _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 [ Pm Pm0 4 0.1708 0.0000 0.7163 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0394 0.5000 0.7793 1 Sn Sn3 4 0.1398 0.5000 0.4578 1 Sn Sn4 4 0.1885 0.0000 0.1215 1 Rh Rh5 4 0.0434 0.0000 0.3380 1 Rh Rh6 4 0.1124 0.5000 0.1880 1 Rh Rh7 4 0.1815 0.5000 0.9583 1 Rh Rh8 4 0.2121 0.0000 0.3920 1 Rh Rh9 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm005975654	Dy3ScHg5	data_[Dy6Sc2Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.0382] _cell_length_b [9.0382] _cell_length_c [6.3309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Dy3ScHg5] _chemical_formula_sum '[Dy6 Sc2 Hg10]' _cell_volume [447.8747] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.3679 0.2500 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Hg Hg2 6 0.0000 0.2920 0.7500 1 Hg Hg3 4 0.3333 0.6667 0.5000 1 ]
ALEX_PBE	agm003978985	ScRu2Cl	data_[Sc2Ru4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7935] _cell_length_b [3.7935] _cell_length_c [8.7223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ScRu2Cl] _chemical_formula_sum '[Sc2 Ru4 Cl2]' _cell_volume [125.5169] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.7500 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.0000 0.5000 0.2500 1 Cl Cl3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005531256	Mg2Cd5	data_[Mg8Cd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.3588] _cell_length_b [13.9797] _cell_length_c [6.1459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Mg2Cd5] _chemical_formula_sum '[Mg8 Cd20]' _cell_volume [632.2435] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.1714 0.0916 0.5000 1 Cd Cd1 8 0.0000 0.2675 0.2500 1 Cd Cd2 8 0.2244 0.1207 0.0000 1 Cd Cd3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm004337080	KMo2Pb	data_[K2Mo4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.4063] _cell_length_b [5.2138] _cell_length_c [10.5530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [KMo2Pb] _chemical_formula_sum '[K2 Mo4 Pb2]' _cell_volume [187.4202] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2377 1 Mo Mo1 2 0.0000 0.0000 0.7767 1 Mo Mo2 2 0.0000 0.5000 0.9473 1 Pb Pb3 2 0.0000 0.5000 0.5382 1 ]
ALEX_PBE	agm006067748	Mg2TaRh4	data_[Mg4Ta2Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2920] _cell_length_b [4.2920] _cell_length_c [12.4486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg2TaRh4] _chemical_formula_sum '[Mg4 Ta2 Rh8]' _cell_volume [229.3198] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.2568 1 Ta Ta1 2 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.0000 0.5000 0.1177 1 ]
ALEX_PBE	agm003443565	Ac(InHg2)2	data_[Ac2In4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6806] _cell_length_b [7.2914] _cell_length_c [5.7975] _cell_angle_alpha [90.0000] _cell_angle_beta [121.5657] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac(InHg2)2] _chemical_formula_sum '[Ac2 In4 Hg8]' _cell_volume [384.6901] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0862 0.5000 0.8735 1 Hg Hg2 8 0.1685 0.2107 0.6330 1 ]
ALEX_PBE	agm001633595	Nb2CdFeH	data_[Nb2Cd1Fe1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1517] _cell_length_b [4.1517] _cell_length_c [4.0650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2CdFeH] _chemical_formula_sum '[Nb2 Cd1 Fe1 H1]' _cell_volume [70.0662] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.5000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005935672	In2RhSe2	data_[In8Rh4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.2552] _cell_length_b [6.1805] _cell_length_c [12.2310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3019] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [In2RhSe2] _chemical_formula_sum '[In8 Rh4 Se8]' _cell_volume [472.8504] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.1986 0.2043 0.3880 1 Rh Rh1 4 0.0000 0.4926 0.2500 1 Se Se2 8 0.2294 0.7560 0.3617 1 ]
ALEX_PBE	agm005147926	NdHoEr2Tm5	data_[Nd4Ho4Er8Tm20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.5428] _cell_length_b [19.5881] _cell_length_c [10.4734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [NdHoEr2Tm5] _chemical_formula_sum '[Nd4 Ho4 Er8 Tm20]' _cell_volume [1137.1320] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0835 0.9520 1 Ho Ho1 4 0.0000 0.2999 0.5122 1 Er Er2 4 0.0000 0.3873 0.8186 1 Er Er3 4 0.0000 0.3893 0.2351 1 Tm Tm4 4 0.0000 0.0215 0.2361 1 Tm Tm5 4 0.0000 0.1121 0.5221 1 Tm Tm6 4 0.0000 0.2013 0.2107 1 Tm Tm7 4 0.0000 0.2187 0.8119 1 Tm Tm8 4 0.0000 0.4820 0.5253 1 ]
ALEX_PBE	agm001310518	NpGaRuRh	data_[Np4Ga4Ru4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4636] _cell_length_b [6.4636] _cell_length_c [6.4636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpGaRuRh] _chemical_formula_sum '[Np4 Ga4 Ru4 Rh4]' _cell_volume [270.0344] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm005693902	YZn11Si	data_[Y2Zn22Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2241] _cell_length_b [12.6550] _cell_length_c [6.7417] _cell_angle_alpha [90.0000] _cell_angle_beta [112.2743] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YZn11Si] _chemical_formula_sum '[Y2 Zn22 Si2]' _cell_volume [412.4406] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Zn Zn1 8 0.1027 0.3921 0.2143 1 Zn Zn2 8 0.1784 0.1780 0.3546 1 Zn Zn3 4 0.2500 0.2500 0.0000 1 Zn Zn4 2 0.0000 0.5000 0.5000 1 Si Si5 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm002642089	MnIn2B	data_[Mn4In8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4663] _cell_length_b [6.4663] _cell_length_c [6.4663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnIn2B] _chemical_formula_sum '[Mn4 In8 B4]' _cell_volume [270.3708] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 In In1 8 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004884563	TlTc2BO8	data_[Tl2Tc4B2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0505] _cell_length_b [6.3263] _cell_length_c [8.8414] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8710] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlTc2BO8] _chemical_formula_sum '[Tl2 Tc4 B2 O16]' _cell_volume [437.1588] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.1414 0.5000 0.2657 1 B B2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0267 0.2695 0.2826 1 O O4 4 0.1618 0.0000 0.5535 1 O O5 4 0.1919 0.5000 0.0840 1 ]
ALEX_PBE	agm004985552	Sr2AcSiO6	data_[Sr2Ac1Si1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.5709] _cell_length_b [5.5709] _cell_length_c [5.2617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sr2AcSiO6] _chemical_formula_sum '[Sr2 Ac1 Si1 O6]' _cell_volume [163.2978] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0246 1 Ac Ac1 1 0.0000 0.0000 0.5606 1 Si Si2 1 0.5000 0.5000 0.6044 1 O O3 4 0.2885 0.2885 0.7097 1 O O4 1 0.0000 0.0000 0.1060 1 O O5 1 0.5000 0.5000 0.2876 1 ]
ALEX_PBE	agm003398456	Ac2Si2Br	data_[Ac4Si4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.0810] _cell_length_b [17.7385] _cell_length_c [4.2617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ac2Si2Br] _chemical_formula_sum '[Ac4 Si4 Br2]' _cell_volume [308.5044] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3539 0.5000 1 Si Si1 4 0.0000 0.2122 0.0000 1 Br Br2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm004892541	Cs2KMoF8	data_[Cs4K2Mo2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.3675] _cell_length_b [6.3675] _cell_length_c [11.7990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Cs2KMoF8] _chemical_formula_sum '[Cs4 K2 Mo2 F16]' _cell_volume [478.3948] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.7500 1 K K2 2 0.0000 0.0000 0.0000 1 Mo Mo3 2 0.0000 0.5000 0.2500 1 F F4 16 0.1838 0.3109 0.1478 1 ]
ALEX_PBE	agm005779830	InH5Os	data_[In2H10Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.7384] _cell_length_b [5.7384] _cell_length_c [3.7572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [InH5Os] _chemical_formula_sum '[In2 H10 Os2]' _cell_volume [123.7191] _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 [ In In0 2 0.0000 0.0000 0.0000 1 H H1 8 0.0000 0.2288 0.5992 1 H H2 2 0.0000 0.5000 0.2500 1 Os Os3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE	agm003472652	Cd2TcO5	data_[Cd8Tc4O20] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8035] _cell_length_b [11.6218] _cell_length_c [10.8164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cd2TcO5] _chemical_formula_sum '[Cd8 Tc4 O20]' _cell_volume [478.1214] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.0000 0.3601 0.5681 1 Tc Tc1 4 0.0000 0.3458 0.2500 1 O O2 8 0.0000 0.2193 0.1184 1 O O3 8 0.0000 0.4521 0.1220 1 O O4 4 0.0000 0.1654 0.7500 1 ]
ALEX_PBE	agm002461595	CsCdCu3	data_[Cs1Cd1Cu3] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1458] _cell_length_b [5.1458] _cell_length_c [5.1458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsCdCu3] _chemical_formula_sum '[Cs1 Cd1 Cu3]' _cell_volume [136.2596] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 3 0.0000 0.5000 0.5000 1 ]
OQMD	1351275	CoCuPbSe3	data_[Co4Cu4Pb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6876] _cell_length_b [13.4381] _cell_length_c [9.6425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CoCuPbSe3] _chemical_formula_sum '[Co4 Cu4 Pb4 Se12]' _cell_volume [477.8232] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.4544 0.2500 1 Pb Pb2 4 0.0000 0.2396 0.7500 1 Se Se3 8 0.0000 0.3792 0.0258 1 Se Se4 4 0.0000 0.0691 0.2500 1 ]
ALEX_PBE	agm005523570	AlIn3	data_[Al4In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1045] _cell_length_b [9.1472] _cell_length_c [6.2546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [AlIn3] _chemical_formula_sum '[Al4 In12]' _cell_volume [406.4671] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.1079 0.7500 0.9425 1 In In1 8 0.1995 0.0429 0.1452 1 In In2 4 0.0023 0.7500 0.4007 1 ]

ALEX_PBE

agm005166781

Ac2Pm5PrHo

data_[Ac8Pm20Pr4Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.8592] _cell_length_b [20.6075] _cell_length_c [10.9756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ac2Pm5PrHo] _chemical_formula_sum '[Ac8 Pm20 Pr4 Ho4]' _cell_volume [1325.2171] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3831 0.8181 1 Ac Ac1 4 0.0000 0.3860 0.2310 1 Pm Pm2 4 0.0000 0.0170 0.2414 1 Pr Pr3 4 0.0000 0.0891 0.9641 1 Pm Pm4 4 0.0000 0.1133 0.5197 1 Pm Pm5 4 0.0000 0.2046 0.2050 1 Pm Pm6 4 0.0000 0.2182 0.8127 1 Pm Pm7 4 0.0000 0.4812 0.5218 1 Ho Ho8 4 0.0000 0.2942 0.5101 1 ]

QE_TB

JQE-11818

P

data_[P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [2.1159] _cell_length_b [2.1159] _cell_length_c [6.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [P] _chemical_formula_sum '[P1]' _cell_volume [24.6218] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003391078

Na2Tl2Sn

data_[Na4Tl4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2189] _cell_length_b [16.0424] _cell_length_c [3.3604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Na2Tl2Sn] _chemical_formula_sum '[Na4 Tl4 Sn2]' _cell_volume [281.3418] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.3979 0.5000 1 Tl Tl1 4 0.0000 0.1963 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 ]

OQMD

477435

PuB2Pb

data_[Pu4B8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3620] _cell_length_b [6.3620] _cell_length_c [6.3620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PuB2Pb] _chemical_formula_sum '[Pu4 B8 Pb4]' _cell_volume [257.5034] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.0000 1 B B1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004256760

ZnCdPt2

data_[Zn2Cd2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.0931] _cell_length_b [2.9346] _cell_length_c [4.7387] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7081] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ZnCdPt2] _chemical_formula_sum '[Zn2 Cd2 Pt4]' _cell_volume [131.2912] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.4877 0.0000 0.4209 1 Cd Cd1 2 0.2560 0.0000 0.8228 1 Pt Pt2 2 0.0062 0.0000 0.9307 1 Pt Pt3 2 0.2501 0.5000 0.3256 1 ]

ALEX_PBE

agm004578101

Cs2Ac(PSe3)2

data_[Cs4Ac2P4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ac 1.1000 1.9500 1.2600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2232] _cell_length_b [7.5731] _cell_length_c [8.8567] _cell_angle_alpha [90.0000] _cell_angle_beta [119.2364] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Ac(PSe3)2] _chemical_formula_sum '[Cs4 Ac2 P4 Se12]' _cell_volume [773.9411] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2181 0.5000 0.2079 1 Ac Ac1 2 0.0000 0.5000 0.5000 1 P P2 4 0.0435 0.0000 0.1635 1 Se Se3 8 0.0406 0.2428 0.8016 1 Se Se4 4 0.2408 0.0000 0.3458 1 ]

OQMD

522195

TmPuGa2

data_[Tm4Pu4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9495] _cell_length_b [6.9495] _cell_length_c [6.9495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmPuGa2] _chemical_formula_sum '[Tm4 Pu4 Ga8]' _cell_volume [335.6247] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.0000 0.0000 0.5000 1 Ga Ga2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004484646

CsRb2OsF6

data_[Cs4Rb8Os4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Os 2.2000 1.3000 0.6730 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.6241] _cell_length_b [9.6241] _cell_length_c [9.6241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsRb2OsF6] _chemical_formula_sum '[Cs4 Rb8 Os4 F24]' _cell_volume [891.4160] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Rb Rb1 8 0.2500 0.2500 0.2500 1 Os Os2 4 0.0000 0.0000 0.5000 1 F F3 24 0.0000 0.0000 0.2873 1 ]

OQMD

958222

ScFeRe

data_[Sc4Fe4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8335] _cell_length_b [5.8335] _cell_length_c [5.8335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScFeRe] _chemical_formula_sum '[Sc4 Fe4 Re4]' _cell_volume [198.5142] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.2500 0.2500 0.7500 1 ]

ALEX_SCAN

agm002263090

Tm3Co2Ni

data_[Tm3Co2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2343] _cell_length_b [3.2343] _cell_length_c [9.7510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm3Co2Ni] _chemical_formula_sum '[Tm3 Co2 Ni1]' _cell_volume [102.0045] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.3304 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 Co Co2 2 0.5000 0.5000 0.1676 1 Ni Ni3 1 0.5000 0.5000 0.5000 1 ]

OQMD

1453516

Tb4Fe4O13

data_[Tb8Fe8O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.0839] _cell_length_b [7.1046] _cell_length_c [10.1227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Tb4Fe4O13] _chemical_formula_sum '[Tb8 Fe8 O26]' _cell_volume [509.4565] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2459 0.3768 1 Tb Tb1 4 0.2361 0.0000 0.1122 1 Fe Fe2 4 0.0000 0.2437 0.8775 1 Fe Fe3 4 0.2493 0.0000 0.6287 1 O O4 8 0.1935 0.2344 0.7498 1 O O5 8 0.1998 0.2971 0.9975 1 O O6 2 0.0000 0.0000 0.2490 1 O O7 2 0.0000 0.0000 0.5435 1 O O8 2 0.0000 0.0000 0.9591 1 O O9 2 0.0000 0.5000 0.2204 1 O O10 2 0.0000 0.5000 0.5045 1 ]

OQMD

744470

LuCr2Bi

data_[Lu4Cr8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0775] _cell_length_b [7.0775] _cell_length_c [7.0775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuCr2Bi] _chemical_formula_sum '[Lu4 Cr8 Bi4]' _cell_volume [354.5254] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.2500 0.2500 0.2500 1 Bi Bi3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm004617379

TbCe2(ErTe2)3

data_[Tb2Ce4Er6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.2180] _cell_length_b [4.3384] _cell_length_c [8.8696] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6720] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbCe2(ErTe2)3] _chemical_formula_sum '[Tb2 Ce4 Er6 Te12]' _cell_volume [715.3852] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.0000 1 Ce Ce1 4 0.1676 0.0000 0.3355 1 Er Er2 4 0.1681 0.0000 0.8336 1 Er Er3 2 0.0000 0.5000 0.5000 1 Te Te4 4 0.0035 0.0000 0.7488 1 Te Te5 4 0.1630 0.5000 0.5916 1 Te Te6 4 0.1668 0.5000 0.0741 1 ]

ALEX_PBE

agm004465385

LaPb

data_[La6Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [8.8967] _cell_length_b [8.8967] _cell_length_c [6.5311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [LaPb] _chemical_formula_sum '[La6 Pb6]' _cell_volume [447.6867] _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 [ La La0 6 0.0891 0.7695 0.2500 1 Pb Pb1 6 0.1232 0.6586 0.7500 1 ]

ALEX_PBE

agm003918139

CuMo2

data_[Cu1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4726] _cell_length_b [4.4726] _cell_length_c [2.5705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CuMo2] _chemical_formula_sum '[Cu1 Mo2]' _cell_volume [44.5320] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Mo Mo1 2 0.3333 0.6667 0.3496 1 ]

ALEX_PBE

agm003843556

ScBeIn2

data_[Sc2Be2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4256] _cell_length_b [4.8889] _cell_length_c [7.3017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ScBeIn2] _chemical_formula_sum '[Sc2 Be2 In4]' _cell_volume [157.9825] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.5000 1 Be Be1 2 0.0000 0.5000 0.0000 1 In In2 4 0.0000 0.0000 0.2128 1 ]

ALEX_SCAN

agm004435311

Rh2WSe

data_[Rh4W2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0524] _cell_length_b [4.3249] _cell_length_c [8.6931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Rh2WSe] _chemical_formula_sum '[Rh4 W2 Se2]' _cell_volume [114.7590] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rh Rh0 4 0.0000 0.0000 0.2303 1 W W1 2 0.0000 0.5000 0.0000 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm001122023

AcZr2Ru

data_[Ac1Zr2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zr 1.3300 1.5500 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3866] _cell_length_b [3.3866] _cell_length_c [8.3374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcZr2Ru] _chemical_formula_sum '[Ac1 Zr2 Ru1]' _cell_volume [95.6242] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.5000 0.5000 0.5000 1 Zr Zr1 2 0.0000 0.0000 0.1863 1 Ru Ru2 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm002205846

Zr3Co5

data_[Zr3Co5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2021] _cell_length_b [3.2021] _cell_length_c [11.7191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr3Co5] _chemical_formula_sum '[Zr3 Co5]' _cell_volume [120.1644] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.5000 0.5000 0.1348 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 Co Co2 2 0.0000 0.0000 0.2621 1 Co Co3 2 0.5000 0.5000 0.3703 1 Co Co4 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001532058

ScGeC2S

data_[Sc1Ge1C2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1439] _cell_length_b [4.1439] _cell_length_c [5.8138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScGeC2S] _chemical_formula_sum '[Sc1 Ge1 C2 S1]' _cell_volume [99.8334] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Ge Ge1 1 0.0000 0.0000 0.5000 1 C C2 2 0.0000 0.5000 0.0000 1 S S3 1 0.5000 0.5000 0.5000 1 ]

OQMD

1749591

CeNdS3

data_[Ce4Nd4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5521] _cell_length_b [4.1046] _cell_length_c [15.7398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CeNdS3] _chemical_formula_sum '[Ce4 Nd4 S12]' _cell_volume [487.9044] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1435 0.7500 0.7971 1 Nd Nd1 4 0.2338 0.2500 0.5440 1 S S2 4 0.0097 0.7500 0.6078 1 S S3 4 0.1254 0.2500 0.9349 1 S S4 4 0.1468 0.7500 0.2179 1 ]

ALEX_PBE

agm002347845

Nb2CdPd2

data_[Nb4Cd2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8756] _cell_length_b [7.8756] _cell_length_c [2.8874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Nb2CdPd2] _chemical_formula_sum '[Nb4 Cd2 Pd4]' _cell_volume [179.0881] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.1718 0.6718 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.1235 0.3765 0.0000 1 ]

ALEX_PBE

agm005934575

Tm2PuOs2

data_[Tm4Pu2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2499] _cell_length_b [5.7327] _cell_length_c [8.9222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tm2PuOs2] _chemical_formula_sum '[Tm4 Pu2 Os4]' _cell_volume [217.3760] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.5000 0.3027 1 Pu Pu1 2 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.2295 0.0000 1 ]

ALEX_PBE

agm005706753

Pr8Sm3Dy4

data_[Pr24Sm9Dy12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.0921] _cell_length_b [7.0921] _cell_length_c [36.2021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr8Sm3Dy4] _chemical_formula_sum '[Pr24 Sm9 Dy12]' _cell_volume [1576.9142] _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 [ Pr Pr0 18 0.0010 0.5005 0.7494 1 Pr Pr1 6 0.0000 0.0000 0.2464 1 Sm Sm2 9 0.0000 0.5000 0.5000 1 Dy Dy3 6 0.0000 0.0000 0.3352 1 Dy Dy4 3 -0.0000 -0.0000 0.5000 1 Dy Dy5 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001565040

Rb2SrBiF

data_[Rb2Sr1Bi1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3874] _cell_length_b [5.3874] _cell_length_c [5.7972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2SrBiF] _chemical_formula_sum '[Rb2 Sr1 Bi1 F1]' _cell_volume [168.2569] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004043776

CaMg2Si

data_[Ca1Mg2Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3922] _cell_length_b [4.0804] _cell_length_c [6.7406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaMg2Si] _chemical_formula_sum '[Ca1 Mg2 Si1]' _cell_volume [93.2991] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.5000 0.5000 1 Mg Mg1 2 0.5000 0.0000 0.2069 1 Si Si2 1 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005732227

Mn(CoBr3)2

data_[Mn2Co4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9253] _cell_length_b [3.9378] _cell_length_c [11.0459] _cell_angle_alpha [90.0000] _cell_angle_beta [97.4292] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn(CoBr3)2] _chemical_formula_sum '[Mn2 Co4 Br12]' _cell_volume [557.4820] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.2084 0.5000 0.7442 1 Br Br2 4 0.1062 0.0000 0.2227 1 Br Br3 4 0.1279 0.5000 0.9331 1 Br Br4 4 0.1510 0.0000 0.6271 1 ]

ALEX_PBE

agm002680039

VH2I

data_[V4H8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9620] _cell_length_b [5.9620] _cell_length_c [5.9620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VH2I] _chemical_formula_sum '[V4 H8 I4]' _cell_volume [211.9221] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.0000 1 H H1 8 0.2500 0.2500 0.2500 1 I I2 4 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm003172074

Ba2InPb

data_[Ba2In1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8143] _cell_length_b [4.9423] _cell_length_c [7.6440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ba2InPb] _chemical_formula_sum '[Ba2 In1 Pb1]' _cell_volume [144.1001] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 0.2528 1 In In1 1 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm003791253

CoNi2P

data_[Co2Ni4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.5759] _cell_length_b [3.5759] _cell_length_c [6.5755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CoNi2P] _chemical_formula_sum '[Co2 Ni4 P2]' _cell_volume [84.0809] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.5000 0.7500 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.2500 1 P P3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004268905

Mo2PRh

data_[Mo8P4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1564] _cell_length_b [6.1564] _cell_length_c [6.1564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mo2PRh] _chemical_formula_sum '[Mo8 P4 Rh4]' _cell_volume [233.3368] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.0000 0.0000 0.0000 1 Mo Mo1 4 0.2500 0.2500 0.2500 1 P P2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm001510057

Sr2MgTiV

data_[Sr2Mg1Ti1V1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2051] _cell_length_b [6.2051] _cell_length_c [4.3513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2MgTiV] _chemical_formula_sum '[Sr2 Mg1 Ti1 V1]' _cell_volume [167.5407] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Ti Ti2 1 0.5000 0.5000 0.0000 1 V V3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003411937

Ca2Ga3Si

data_[Ca2Ga3Si1] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2290] _cell_length_b [4.4071] _cell_length_c [7.2652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ca2Ga3Si] _chemical_formula_sum '[Ca2 Ga3 Si1]' _cell_volume [135.4069] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.5000 0.9952 1 Ca Ca1 1 0.5000 0.5000 0.5041 1 Ga Ga2 1 0.0000 0.0000 0.3334 1 Ga Ga3 1 0.5000 0.0000 0.1698 1 Ga Ga4 1 0.5000 0.0000 0.8330 1 Si Si5 1 0.0000 0.0000 0.6646 1 ]

ALEX_PBE

agm004127476

Tl2ReTe

data_[Tl4Re2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.3181] _cell_length_b [5.4815] _cell_length_c [11.0908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Tl2ReTe] _chemical_formula_sum '[Tl4 Re2 Te2]' _cell_volume [201.7225] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.9868 1 Tl Tl1 2 0.0000 0.5000 0.7127 1 Re Re2 2 0.0000 0.0000 0.4928 1 Te Te3 2 0.0000 0.5000 0.3077 1 ]

ALEX_PBE

agm002263219

SrInCo2

data_[Sr2In2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.3661] _cell_length_b [3.9513] _cell_length_c [7.7863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [SrInCo2] _chemical_formula_sum '[Sr2 In2 Co4]' _cell_volume [165.0938] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.0000 0.6898 1 In In1 2 0.2500 0.5000 0.3091 1 Co Co2 2 0.0000 0.5000 0.0000 1 Co Co3 2 0.2500 0.0000 0.0611 1 ]

ALEX_PBE

agm006108248

Ce4DyBi5

data_[Ce8Dy2Bi10] 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 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5775] _cell_length_b [6.4772] _cell_length_c [22.8874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce4DyBi5] _chemical_formula_sum '[Ce8 Dy2 Bi10]' _cell_volume [678.5935] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.1983 1 Ce Ce1 4 0.0000 0.0000 0.4004 1 Dy Dy2 2 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.0000 0.5000 0.2004 1 Bi Bi4 4 0.0000 0.5000 0.4026 1 Bi Bi5 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm004136895

K2MoIr

data_[K8Mo4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9986] _cell_length_b [6.9986] _cell_length_c [6.9986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [K2MoIr] _chemical_formula_sum '[K8 Mo4 Ir4]' _cell_volume [342.7956] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 K K1 4 0.2500 0.2500 0.7500 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001222931

GdHoSc2

data_[Gd1Ho1Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8863] _cell_length_b [4.8863] _cell_length_c [4.6550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GdHoSc2] _chemical_formula_sum '[Gd1 Ho1 Sc2]' _cell_volume [111.1444] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.0000 0.0000 0.5000 1 Ho Ho1 1 0.5000 0.5000 0.5000 1 Sc Sc2 2 0.0000 0.5000 0.0000 1 ]

OQMD

380477

CoAs2Au

data_[Co4As8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3765] _cell_length_b [6.3765] _cell_length_c [6.3765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CoAs2Au] _chemical_formula_sum '[Co4 As8 Au4]' _cell_volume [259.2728] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.0000 1 As As1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]

OQMD

418000

Ba2ErCu

data_[Ba8Er4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3119] _cell_length_b [8.3119] _cell_length_c [8.3119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2ErCu] _chemical_formula_sum '[Ba8 Er4 Cu4]' _cell_volume [574.2491] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004567591

Tb2Y2Ga4Au

data_[Tb4Y4Ga8Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.0646] _cell_length_b [7.0646] _cell_length_c [8.8693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb2Y2Ga4Au] _chemical_formula_sum '[Tb4 Y4 Ga8 Au2]' _cell_volume [442.6534] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.3142 1 Y Y1 4 0.0000 0.5000 0.2500 1 Ga Ga2 8 0.2472 0.2472 0.5000 1 Au Au3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002874184

Ti2SeO

data_[Ti8Se4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.9917] _cell_length_b [4.9917] _cell_length_c [10.9360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ti2SeO] _chemical_formula_sum '[Ti8 Se4 O4]' _cell_volume [272.4938] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.1479 0.2500 0.6250 1 Se Se1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004750642

Tl2NiHSe2

data_[Tl8Ni4H4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [5.7988] _cell_length_b [16.9399] _cell_length_c [5.2065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Tl2NiHSe2] _chemical_formula_sum '[Tl8 Ni4 H4 Se8]' _cell_volume [511.4401] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2204 0.3286 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 H H2 4 0.0000 0.0000 0.2500 1 Se Se3 8 0.2200 0.0708 0.0000 1 ]

ALEX_PBE

agm005547669

Zn6Ir

data_[Zn12Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.5965] _cell_length_b [8.0539] _cell_length_c [4.0817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Zn6Ir] _chemical_formula_sum '[Zn12 Ir2]' _cell_volume [216.8485] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.2883 0.0000 1 Zn Zn1 4 0.1987 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.5000 1 Ir Ir3 2 0.0000 0.5000 0.5000 1 ]

OQMD

437780

Er2ThMg

data_[Er8Th4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7852] _cell_length_b [7.7852] _cell_length_c [7.7852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Er2ThMg] _chemical_formula_sum '[Er8 Th4 Mg4]' _cell_volume [471.8544] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2500 0.2500 0.2500 1 Th Th1 4 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005196841

RbPmSO

data_[Rb3Pm3S3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pm 1.1300 1.8500 1.1100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8615] _cell_length_b [3.8615] _cell_length_c [22.4134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [RbPmSO] _chemical_formula_sum '[Rb3 Pm3 S3 O3]' _cell_volume [289.4370] _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 3 0.0000 0.0000 0.3823 1 Pm Pm1 3 0.0000 0.0000 0.5393 1 S S2 3 0.0000 0.0000 0.9506 1 O O3 3 0.0000 0.0000 0.1632 1 ]

ALEX_PBE

agm004601925

Dy3Y(ErAs3)2

data_[Dy6Y2Er4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1146] _cell_length_b [12.3207] _cell_length_c [7.1124] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4489] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy3Y(ErAs3)2] _chemical_formula_sum '[Dy6 Y2 Er4 As12]' _cell_volume [587.8813] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.1663 0.5000 1 Y Y1 2 0.0000 0.0000 0.0000 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Er Er3 4 0.0000 0.3332 0.0000 1 As As4 8 0.2496 0.3325 0.7512 1 As As5 4 0.2478 0.5000 0.2485 1 ]

ALEX_PBE

agm005059703

FeBiPbO4

data_[Fe4Bi4Pb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.4616] _cell_length_b [9.9267] _cell_length_c [7.5211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [FeBiPbO4] _chemical_formula_sum '[Fe4 Bi4 Pb4 O16]' _cell_volume [482.4275] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.1446 0.2500 1 Bi Bi1 4 0.0000 0.1668 0.7500 1 Pb Pb2 4 0.0000 0.5000 0.0000 1 O O3 8 0.0000 0.2447 0.0412 1 O O4 8 0.2175 0.0046 0.2500 1 ]

ALEX_PBE

agm004485770

Rb2YClF6

data_[Rb4Y2Cl2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.4039] _cell_length_b [6.4039] _cell_length_c [10.5031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2YClF6] _chemical_formula_sum '[Rb4 Y2 Cl2 F12]' _cell_volume [430.7282] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 2 0.0000 0.0000 0.0000 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 F F3 8 0.2407 0.2407 0.0000 1 F F4 4 0.0000 0.0000 0.2060 1 ]

OQMD

765177

HfZnCoRu

data_[Hf4Zn4Co4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1453] _cell_length_b [6.1453] _cell_length_c [6.1453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfZnCoRu] _chemical_formula_sum '[Hf4 Zn4 Co4 Ru4]' _cell_volume [232.0725] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm001989361

CeTi2Si

data_[Ce3Ti6Si3] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5439] _cell_length_b [4.5439] _cell_length_c [11.7296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeTi2Si] _chemical_formula_sum '[Ce3 Ti6 Si3]' _cell_volume [209.7376] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Ti Ti1 6 0.0000 0.0000 0.2350 1 Si Si2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm004849995

TbPm(TmBi2)2

data_[Tb2Pm2Tm4Bi8] 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 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.3408] _cell_length_b [6.3408] _cell_length_c [12.6956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TbPm(TmBi2)2] _chemical_formula_sum '[Tb2 Pm2 Tm4 Bi8]' _cell_volume [510.4418] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Tm Tm2 4 0.0000 0.5000 0.2500 1 Bi Bi3 4 0.0000 0.0000 0.2479 1 Bi Bi4 4 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005541389

O2F

data_[O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1722] _cell_length_b [5.6337] _cell_length_c [4.4703] _cell_angle_alpha [90.0000] _cell_angle_beta [102.9482] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [O2F] _chemical_formula_sum '[O8 F4]' _cell_volume [176.0348] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ O O0 4 0.0016 0.0000 0.3672 1 O O1 4 0.0846 0.5000 0.0474 1 F F2 4 0.2323 0.5000 0.7103 1 ]

ALEX_PBE

agm002644717

Be2GaP

data_[Be8Ga4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8498] _cell_length_b [5.8498] _cell_length_c [5.8498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2GaP] _chemical_formula_sum '[Be8 Ga4 P4]' _cell_volume [200.1861] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 4 0.0000 0.0000 0.5000 1 P P2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005789123

Tl2Cd6Ga

data_[Tl4Cd12Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.2653] _cell_length_b [8.8605] _cell_length_c [3.3920] _cell_angle_alpha [90.0000] _cell_angle_beta [94.4468] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl2Cd6Ga] _chemical_formula_sum '[Tl4 Cd12 Ga2]' _cell_volume [457.4081] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.1673 0.5000 0.9945 1 Cd Cd1 8 0.1640 0.1654 0.4026 1 Cd Cd2 4 0.0000 0.3264 0.5000 1 Ga Ga3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002674027

Zr2IF

data_[Zr8I4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7699] _cell_length_b [6.7699] _cell_length_c [6.7699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zr2IF] _chemical_formula_sum '[Zr8 I4 F4]' _cell_volume [310.2808] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 I I1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]

OQMD

1307524

CsSmGaTe3

data_[Cs4Sm4Ga4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.8891] _cell_length_b [16.5179] _cell_length_c [12.0193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsSmGaTe3] _chemical_formula_sum '[Cs4 Sm4 Ga4 Te12]' _cell_volume [970.6451] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2471 0.2500 1 Sm Sm1 4 0.0000 0.5000 0.0000 1 Ga Ga2 4 0.0000 0.0267 0.7500 1 Te Te3 8 0.0000 0.1204 0.5583 1 Te Te4 4 0.0000 0.4456 0.7500 1 ]

OQMD

1254494

CsAgOsSe3

data_[Cs4Ag4Os4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9050] _cell_length_b [16.2893] _cell_length_c [10.0886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsAgOsSe3] _chemical_formula_sum '[Cs4 Ag4 Os4 Se12]' _cell_volume [641.7342] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2399 0.7500 1 Ag Ag1 4 0.0000 0.4551 0.2500 1 Os Os2 4 0.0000 0.0000 0.0000 1 Se Se3 8 0.0000 0.3993 0.0165 1 Se Se4 4 0.0000 0.0643 0.2500 1 ]

ALEX_PBE

agm002164445

Cr4N

data_[Cr4N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7796] _cell_length_b [3.7796] _cell_length_c [3.7796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cr4N] _chemical_formula_sum '[Cr4 N1]' _cell_volume [53.9915] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.5000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 ]

ALEX_SCAN

agm001672173

BaReAs2Br

data_[Ba1Re1As2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7527] _cell_length_b [5.7527] _cell_length_c [5.8531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaReAs2Br] _chemical_formula_sum '[Ba1 Re1 As2 Br1]' _cell_volume [193.6985] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Re Re1 1 0.5000 0.5000 0.5000 1 As As2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm002843431

KRb2Hg

data_[K4Rb8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [11.3207] _cell_length_b [11.3207] _cell_length_c [7.4568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KRb2Hg] _chemical_formula_sum '[K4 Rb8 Hg4]' _cell_volume [955.6451] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1674 0.7500 0.1250 1 K K1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001401063

BaErMgHg

data_[Ba4Er4Mg4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9614] _cell_length_b [7.9614] _cell_length_c [7.9614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaErMgHg] _chemical_formula_sum '[Ba4 Er4 Mg4 Hg4]' _cell_volume [504.6174] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Er Er1 4 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm005914415

Y5Ru2Pb

data_[Y20Ru8Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.7405] _cell_length_b [7.7405] _cell_length_c [13.8603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Y5Ru2Pb] _chemical_formula_sum '[Y20 Ru8 Pb4]' _cell_volume [830.4391] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 16 0.1588 0.3412 0.3681 1 Y Y1 4 0.0000 0.0000 0.0000 1 Ru Ru2 8 0.1407 0.6407 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.2500 1 ]

ALEX_SCAN

agm001585692

Te2SeClF

data_[Te2Se1Cl1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7020] _cell_length_b [4.7020] _cell_length_c [4.9670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Te2SeClF] _chemical_formula_sum '[Te2 Se1 Cl1 F1]' _cell_volume [109.8129] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.0000 1 Se Se1 1 0.5000 0.5000 0.5000 1 Cl Cl2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003419744

Tm3In2Pb

data_[Tm3In2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4511] _cell_length_b [3.4511] _cell_length_c [13.2401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm3In2Pb] _chemical_formula_sum '[Tm3 In2 Pb1]' _cell_volume [157.6889] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.5000 0.5000 0.3246 1 Tm Tm1 1 0.5000 0.5000 0.0000 1 In In2 2 0.0000 0.0000 0.1646 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002007837

NbTlBi2

data_[Nb3Tl3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4524] _cell_length_b [3.4524] _cell_length_c [34.2394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbTlBi2] _chemical_formula_sum '[Nb3 Tl3 Bi6]' _cell_volume [353.4229] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 3 -0.0000 -0.0000 0.5000 1 Tl Tl1 3 0.0000 0.0000 0.0000 1 Bi Bi2 6 0.0000 0.0000 0.1023 1 ]

ALEX_SCAN

agm002701435

MnFe2As

data_[Mn4Fe8As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6165] _cell_length_b [5.6165] _cell_length_c [5.6165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnFe2As] _chemical_formula_sum '[Mn4 Fe8 As4]' _cell_volume [177.1773] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Fe Fe1 8 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 ]

OQMD

542877

TaCdRe2

data_[Ta4Cd4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4293] _cell_length_b [6.4293] _cell_length_c [6.4293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaCdRe2] _chemical_formula_sum '[Ta4 Cd4 Re8]' _cell_volume [265.7587] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Re Re2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm003947284

LiRuPt2

data_[Li3Ru3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7262] _cell_length_b [2.7262] _cell_length_c [26.9996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiRuPt2] _chemical_formula_sum '[Li3 Ru3 Pt6]' _cell_volume [173.7778] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Ru Ru1 3 0.0000 0.0000 0.0000 1 Pt Pt2 6 0.0000 0.0000 0.7519 1 ]

ALEX_PBE

agm004975600

InCu2MoO6

data_[In4Cu8Mo4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0387] _cell_length_b [9.1943] _cell_length_c [5.4621] _cell_angle_alpha [90.0000] _cell_angle_beta [95.9961] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [InCu2MoO6] _chemical_formula_sum '[In4 Cu8 Mo4 O24]' _cell_volume [501.3818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0871 0.2500 1 Cu Cu1 8 0.2007 0.3943 0.2854 1 Mo Mo2 4 0.0000 0.2950 0.7500 1 O O3 8 0.1019 0.2577 0.0650 1 O O4 8 0.1078 0.1016 0.6176 1 O O5 8 0.1248 0.4156 0.6327 1 ]

ALEX_PBE

agm001551127

TiCo2HSe

data_[Ti1Co2H1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4568] _cell_length_b [4.4568] _cell_length_c [3.2934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiCo2HSe] _chemical_formula_sum '[Ti1 Co2 H1 Se1]' _cell_volume [65.4175] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Co Co1 2 0.0000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.5000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001617282

Be2HRuPt

data_[Be2H1Ru1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9001] _cell_length_b [3.9001] _cell_length_c [3.2369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2HRuPt] _chemical_formula_sum '[Be2 H1 Ru1 Pt1]' _cell_volume [49.2347] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.0000 1 H H1 1 0.0000 0.0000 0.0000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003522500

Hg2PCl8

data_[Hg4P2Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3280] _cell_length_b [6.8073] _cell_length_c [9.8521] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0033] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hg2PCl8] _chemical_formula_sum '[Hg4 P2 Cl16]' _cell_volume [781.7293] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1737 0.5000 0.5713 1 P P1 2 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.1250 0.2234 0.0944 1 Cl Cl3 4 0.0465 0.5000 0.7012 1 Cl Cl4 4 0.1859 0.0000 0.5399 1 ]

OQMD

532587

PaTa2Rh

data_[Pa4Ta8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6565] _cell_length_b [6.6565] _cell_length_c [6.6565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PaTa2Rh] _chemical_formula_sum '[Pa4 Ta8 Rh4]' _cell_volume [294.9444] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 8 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003736369

LiZnAu4

data_[Li4Zn4Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.5747] _cell_length_b [7.5431] _cell_length_c [11.0944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LiZnAu4] _chemical_formula_sum '[Li4 Zn4 Au16]' _cell_volume [466.5291] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.3618 1 Zn Zn1 4 0.0000 0.2500 0.8886 1 Au Au2 8 0.2452 0.0000 0.5000 1 Au Au3 8 0.2500 0.0206 0.7500 1 ]

ALEX_PBE

agm003647868

Nb5Tc4W

data_[Nb5Tc4W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2021] _cell_length_b [3.2021] _cell_length_c [16.0486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb5Tc4W] _chemical_formula_sum '[Nb5 Tc4 W1]' _cell_volume [164.5569] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.5000 0.5000 0.1017 1 Nb Nb1 2 0.5000 0.5000 0.3010 1 Nb Nb2 1 0.5000 0.5000 0.5000 1 Tc Tc3 2 0.0000 0.0000 0.2025 1 Tc Tc4 2 0.0000 0.0000 0.4007 1 W W5 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004136091

CaTaOs2

data_[Ca2Ta2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9016] _cell_length_b [3.9016] _cell_length_c [9.1866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CaTaOs2] _chemical_formula_sum '[Ca2 Ta2 Os4]' _cell_volume [139.8444] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ta Ta1 2 0.0000 0.5000 0.2500 1 Os Os2 2 0.0000 0.0000 0.5000 1 Os Os3 2 0.0000 0.5000 0.7500 1 ]

OQMD

389433

Pr2MgOs

data_[Pr8Mg4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3336] _cell_length_b [7.3336] _cell_length_c [7.3336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pr2MgOs] _chemical_formula_sum '[Pr8 Mg4 Os4]' _cell_volume [394.4137] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005852842

PmSn2Rh3

data_[Pm6Sn12Rh18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.5215] _cell_length_b [4.2682] _cell_length_c [10.1015] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1524] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmSn2Rh3] _chemical_formula_sum '[Pm6 Sn12 Rh18]' _cell_volume [721.8441] _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 [ Pm Pm0 4 0.1708 0.0000 0.7163 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0394 0.5000 0.7793 1 Sn Sn3 4 0.1398 0.5000 0.4578 1 Sn Sn4 4 0.1885 0.0000 0.1215 1 Rh Rh5 4 0.0434 0.0000 0.3380 1 Rh Rh6 4 0.1124 0.5000 0.1880 1 Rh Rh7 4 0.1815 0.5000 0.9583 1 Rh Rh8 4 0.2121 0.0000 0.3920 1 Rh Rh9 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm005975654

Dy3ScHg5

data_[Dy6Sc2Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.0382] _cell_length_b [9.0382] _cell_length_c [6.3309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Dy3ScHg5] _chemical_formula_sum '[Dy6 Sc2 Hg10]' _cell_volume [447.8747] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.3679 0.2500 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Hg Hg2 6 0.0000 0.2920 0.7500 1 Hg Hg3 4 0.3333 0.6667 0.5000 1 ]

ALEX_PBE

agm003978985

ScRu2Cl

data_[Sc2Ru4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7935] _cell_length_b [3.7935] _cell_length_c [8.7223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ScRu2Cl] _chemical_formula_sum '[Sc2 Ru4 Cl2]' _cell_volume [125.5169] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.7500 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.0000 0.5000 0.2500 1 Cl Cl3 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005531256

Mg2Cd5

data_[Mg8Cd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.3588] _cell_length_b [13.9797] _cell_length_c [6.1459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Mg2Cd5] _chemical_formula_sum '[Mg8 Cd20]' _cell_volume [632.2435] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.1714 0.0916 0.5000 1 Cd Cd1 8 0.0000 0.2675 0.2500 1 Cd Cd2 8 0.2244 0.1207 0.0000 1 Cd Cd3 4 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm004337080

KMo2Pb

data_[K2Mo4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.4063] _cell_length_b [5.2138] _cell_length_c [10.5530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [KMo2Pb] _chemical_formula_sum '[K2 Mo4 Pb2]' _cell_volume [187.4202] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2377 1 Mo Mo1 2 0.0000 0.0000 0.7767 1 Mo Mo2 2 0.0000 0.5000 0.9473 1 Pb Pb3 2 0.0000 0.5000 0.5382 1 ]

ALEX_PBE

agm006067748

Mg2TaRh4

data_[Mg4Ta2Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2920] _cell_length_b [4.2920] _cell_length_c [12.4486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg2TaRh4] _chemical_formula_sum '[Mg4 Ta2 Rh8]' _cell_volume [229.3198] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.2568 1 Ta Ta1 2 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.0000 0.5000 0.1177 1 ]

ALEX_PBE

agm003443565

Ac(InHg2)2

data_[Ac2In4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6806] _cell_length_b [7.2914] _cell_length_c [5.7975] _cell_angle_alpha [90.0000] _cell_angle_beta [121.5657] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac(InHg2)2] _chemical_formula_sum '[Ac2 In4 Hg8]' _cell_volume [384.6901] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0862 0.5000 0.8735 1 Hg Hg2 8 0.1685 0.2107 0.6330 1 ]

ALEX_PBE

agm001633595

Nb2CdFeH

data_[Nb2Cd1Fe1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1517] _cell_length_b [4.1517] _cell_length_c [4.0650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2CdFeH] _chemical_formula_sum '[Nb2 Cd1 Fe1 H1]' _cell_volume [70.0662] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.5000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005935672

In2RhSe2

data_[In8Rh4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.2552] _cell_length_b [6.1805] _cell_length_c [12.2310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3019] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [In2RhSe2] _chemical_formula_sum '[In8 Rh4 Se8]' _cell_volume [472.8504] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.1986 0.2043 0.3880 1 Rh Rh1 4 0.0000 0.4926 0.2500 1 Se Se2 8 0.2294 0.7560 0.3617 1 ]

ALEX_PBE

agm005147926

NdHoEr2Tm5

data_[Nd4Ho4Er8Tm20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.5428] _cell_length_b [19.5881] _cell_length_c [10.4734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [NdHoEr2Tm5] _chemical_formula_sum '[Nd4 Ho4 Er8 Tm20]' _cell_volume [1137.1320] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0835 0.9520 1 Ho Ho1 4 0.0000 0.2999 0.5122 1 Er Er2 4 0.0000 0.3873 0.8186 1 Er Er3 4 0.0000 0.3893 0.2351 1 Tm Tm4 4 0.0000 0.0215 0.2361 1 Tm Tm5 4 0.0000 0.1121 0.5221 1 Tm Tm6 4 0.0000 0.2013 0.2107 1 Tm Tm7 4 0.0000 0.2187 0.8119 1 Tm Tm8 4 0.0000 0.4820 0.5253 1 ]

ALEX_PBE

agm001310518

NpGaRuRh

data_[Np4Ga4Ru4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4636] _cell_length_b [6.4636] _cell_length_c [6.4636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpGaRuRh] _chemical_formula_sum '[Np4 Ga4 Ru4 Rh4]' _cell_volume [270.0344] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm005693902

YZn11Si

data_[Y2Zn22Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2241] _cell_length_b [12.6550] _cell_length_c [6.7417] _cell_angle_alpha [90.0000] _cell_angle_beta [112.2743] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YZn11Si] _chemical_formula_sum '[Y2 Zn22 Si2]' _cell_volume [412.4406] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Zn Zn1 8 0.1027 0.3921 0.2143 1 Zn Zn2 8 0.1784 0.1780 0.3546 1 Zn Zn3 4 0.2500 0.2500 0.0000 1 Zn Zn4 2 0.0000 0.5000 0.5000 1 Si Si5 2 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm002642089

MnIn2B

data_[Mn4In8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4663] _cell_length_b [6.4663] _cell_length_c [6.4663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnIn2B] _chemical_formula_sum '[Mn4 In8 B4]' _cell_volume [270.3708] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 In In1 8 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004884563

TlTc2BO8

data_[Tl2Tc4B2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0505] _cell_length_b [6.3263] _cell_length_c [8.8414] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8710] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlTc2BO8] _chemical_formula_sum '[Tl2 Tc4 B2 O16]' _cell_volume [437.1588] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.1414 0.5000 0.2657 1 B B2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0267 0.2695 0.2826 1 O O4 4 0.1618 0.0000 0.5535 1 O O5 4 0.1919 0.5000 0.0840 1 ]

ALEX_PBE

agm004985552

Sr2AcSiO6

data_[Sr2Ac1Si1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.5709] _cell_length_b [5.5709] _cell_length_c [5.2617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sr2AcSiO6] _chemical_formula_sum '[Sr2 Ac1 Si1 O6]' _cell_volume [163.2978] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0246 1 Ac Ac1 1 0.0000 0.0000 0.5606 1 Si Si2 1 0.5000 0.5000 0.6044 1 O O3 4 0.2885 0.2885 0.7097 1 O O4 1 0.0000 0.0000 0.1060 1 O O5 1 0.5000 0.5000 0.2876 1 ]

ALEX_PBE

agm003398456

Ac2Si2Br

data_[Ac4Si4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.0810] _cell_length_b [17.7385] _cell_length_c [4.2617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ac2Si2Br] _chemical_formula_sum '[Ac4 Si4 Br2]' _cell_volume [308.5044] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3539 0.5000 1 Si Si1 4 0.0000 0.2122 0.0000 1 Br Br2 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm004892541

Cs2KMoF8

data_[Cs4K2Mo2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.3675] _cell_length_b [6.3675] _cell_length_c [11.7990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Cs2KMoF8] _chemical_formula_sum '[Cs4 K2 Mo2 F16]' _cell_volume [478.3948] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.7500 1 K K2 2 0.0000 0.0000 0.0000 1 Mo Mo3 2 0.0000 0.5000 0.2500 1 F F4 16 0.1838 0.3109 0.1478 1 ]

ALEX_PBE

agm005779830

InH5Os

data_[In2H10Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.7384] _cell_length_b [5.7384] _cell_length_c [3.7572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [InH5Os] _chemical_formula_sum '[In2 H10 Os2]' _cell_volume [123.7191] _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 [ In In0 2 0.0000 0.0000 0.0000 1 H H1 8 0.0000 0.2288 0.5992 1 H H2 2 0.0000 0.5000 0.2500 1 Os Os3 2 0.0000 0.5000 0.7500 1 ]

ALEX_PBE

agm003472652

Cd2TcO5

data_[Cd8Tc4O20] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8035] _cell_length_b [11.6218] _cell_length_c [10.8164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cd2TcO5] _chemical_formula_sum '[Cd8 Tc4 O20]' _cell_volume [478.1214] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.0000 0.3601 0.5681 1 Tc Tc1 4 0.0000 0.3458 0.2500 1 O O2 8 0.0000 0.2193 0.1184 1 O O3 8 0.0000 0.4521 0.1220 1 O O4 4 0.0000 0.1654 0.7500 1 ]

ALEX_PBE

agm002461595

CsCdCu3

data_[Cs1Cd1Cu3] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1458] _cell_length_b [5.1458] _cell_length_c [5.1458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsCdCu3] _chemical_formula_sum '[Cs1 Cd1 Cu3]' _cell_volume [136.2596] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 3 0.0000 0.5000 0.5000 1 ]

OQMD

1351275

CoCuPbSe3

data_[Co4Cu4Pb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6876] _cell_length_b [13.4381] _cell_length_c [9.6425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CoCuPbSe3] _chemical_formula_sum '[Co4 Cu4 Pb4 Se12]' _cell_volume [477.8232] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.4544 0.2500 1 Pb Pb2 4 0.0000 0.2396 0.7500 1 Se Se3 8 0.0000 0.3792 0.0258 1 Se Se4 4 0.0000 0.0691 0.2500 1 ]

ALEX_PBE

agm005523570

AlIn3

data_[Al4In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1045] _cell_length_b [9.1472] _cell_length_c [6.2546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [AlIn3] _chemical_formula_sum '[Al4 In12]' _cell_volume [406.4671] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.1079 0.7500 0.9425 1 In In1 8 0.1995 0.0429 0.1452 1 In In2 4 0.0023 0.7500 0.4007 1 ]