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_SCAN	agm003177812	Mg2ZnCu	data_[Mg2Zn1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1634] _cell_length_b [3.1634] _cell_length_c [6.3913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2ZnCu] _chemical_formula_sum '[Mg2 Zn1 Cu1]' _cell_volume [63.9595] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.5000 0.5000 0.2626 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 ]
OQMD	804745	CdFeSiOs	data_[Cd4Fe4Si4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0813] _cell_length_b [6.0813] _cell_length_c [6.0813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdFeSiOs] _chemical_formula_sum '[Cd4 Fe4 Si4 Os4]' _cell_volume [224.8981] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.2500 0.2500 0.2500 1 Si Si2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm002537635	LaHg3N	data_[La1Hg3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9196] _cell_length_b [4.9196] _cell_length_c [4.9196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaHg3N] _chemical_formula_sum '[La1 Hg3 N1]' _cell_volume [119.0650] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Hg Hg1 3 0.0000 0.0000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001022339	YUIn	data_[Y4U4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 U 1.3800 1.7500 0.9913 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.5230] _cell_length_b [3.6133] _cell_length_c [5.2987] _cell_angle_alpha [90.0000] _cell_angle_beta [94.5931] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YUIn] _chemical_formula_sum '[Y4 U4 In4]' _cell_volume [315.3303] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0880 0.0000 0.8067 1 U U1 4 0.2428 0.0000 0.3302 1 In In2 4 0.0789 0.5000 0.3120 1 ]
ALEX_PBE	agm005729008	CsK4O	data_[Cs4K16O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.6491] _cell_length_b [9.1156] _cell_length_c [8.0176] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3345] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsK4O] _chemical_formula_sum '[Cs4 K16 O4]' _cell_volume [1532.9662] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1800 0.0000 0.2870 1 K K1 8 0.0985 0.2966 0.6965 1 K K2 4 0.0000 0.3258 0.0000 1 K K3 4 0.1782 0.5000 0.1282 1 O O4 4 0.0788 0.5000 0.8916 1 ]
ALEX_PBE	agm004573313	Rb2Cu2PdI6	data_[Rb6Cu6Pd3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2803] _cell_length_b [8.2803] _cell_length_c [20.6250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2Cu2PdI6] _chemical_formula_sum '[Rb6 Cu6 Pd3 I18]' _cell_volume [1224.6758] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0000 0.0000 0.2424 1 Cu Cu1 6 0.0000 0.0000 0.4368 1 Pd Pd2 3 0.0000 0.0000 0.0000 1 I I3 18 0.0195 0.5097 0.7512 1 ]
ALEX_PBE	agm006098200	Tb(PIr2)3	data_[Tb3P9Ir18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.4904] _cell_length_b [5.4904] _cell_length_c [18.0294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Tb(PIr2)3] _chemical_formula_sum '[Tb3 P9 Ir18]' _cell_volume [470.6832] _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 [ Tb Tb0 3 0.0000 0.0000 0.9605 1 P P1 3 0.0000 0.0000 0.1221 1 P P2 3 0.0000 0.0000 0.3232 1 P P3 3 0.0000 0.0000 0.6592 1 Ir Ir4 9 0.0020 0.4220 0.0864 1 Ir Ir5 9 0.1573 0.8208 0.2258 1 ]
ALEX_SCAN	agm002754666	RbAlCl2	data_[Rb3Al3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6268] _cell_length_b [4.6268] _cell_length_c [25.8443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [RbAlCl2] _chemical_formula_sum '[Rb3 Al3 Cl6]' _cell_volume [479.1257] _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 0.5000 1 Al Al1 3 0.0000 0.0000 0.0000 1 Cl Cl2 6 0.0000 0.0000 0.0965 1 ]
ALEX_PBE	agm005807973	Ac(Dy6Er)2	data_[Ac2Dy24Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.6244] _cell_length_b [48.1250] _cell_length_c [5.5797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ac(Dy6Er)2] _chemical_formula_sum '[Ac2 Dy24 Er4]' _cell_volume [973.2338] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 1 Dy Dy1 4 0.0000 0.0365 0.5000 1 Dy Dy2 4 0.0000 0.1036 0.5000 1 Dy Dy3 4 0.0000 0.2223 0.5000 1 Dy Dy4 4 0.0000 0.2862 0.0000 1 Dy Dy5 4 0.0000 0.3362 0.5000 1 Dy Dy6 4 0.0000 0.4233 0.0000 1 Er Er7 4 0.0000 0.1448 0.0000 1 ]
JARVIS-DFT	JVASP-134196	MgBiO2	data_[Mg1Bi1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2575] _cell_length_b [3.2575] _cell_length_c [5.7291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgBiO2] _chemical_formula_sum '[Mg1 Bi1 O2]' _cell_volume [60.7942] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.5488 1 Bi Bi1 1 0.5000 0.5000 0.0088 1 O O2 1 0.0000 0.0000 0.8949 1 O O3 1 0.5000 0.5000 0.5575 1 ]
ALEX_PBE	agm001960333	HfMnAs2	data_[Hf3Mn3As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8243] _cell_length_b [3.8243] _cell_length_c [18.3502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfMnAs2] _chemical_formula_sum '[Hf3 Mn3 As6]' _cell_volume [232.4183] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 -0.0000 -0.0000 0.5000 1 Mn Mn1 3 0.0000 0.0000 0.0000 1 As As2 6 0.0000 0.0000 0.2535 1 ]
ALEX_SCAN	agm002215026	La2GePd3	data_[La6Ge3Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6112] _cell_length_b [5.6112] _cell_length_c [12.7251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2GePd3] _chemical_formula_sum '[La6 Ge3 Pd9]' _cell_volume [346.9792] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.3802 1 Ge Ge1 3 0.0000 0.0000 0.0000 1 Pd Pd2 9 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm001914892	AcPmCdCo	data_[Ac4Pm4Cd4Co4] 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 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5660] _cell_length_b [7.5660] _cell_length_c [7.5660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPmCdCo] _chemical_formula_sum '[Ac4 Pm4 Cd4 Co4]' _cell_volume [433.1111] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Co Co3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm001554094	Na2TiInTc	data_[Na2Ti1In1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1036] _cell_length_b [5.1036] _cell_length_c [5.2169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2TiInTc] _chemical_formula_sum '[Na2 Ti1 In1 Tc1]' _cell_volume [135.8808] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 In In2 1 0.0000 0.0000 0.0000 1 Tc Tc3 1 0.0000 0.0000 0.5000 1 ]
OQMD	1307771	SmTlGeTe3	data_[Sm4Tl4Ge4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6863] _cell_length_b [15.1275] _cell_length_c [11.8968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmTlGeTe3] _chemical_formula_sum '[Sm4 Tl4 Ge4 Te12]' _cell_volume [843.3883] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.5000 0.0000 1 Tl Tl1 4 0.0000 0.2503 0.2500 1 Ge Ge2 4 0.0000 0.0330 0.7500 1 Te Te3 8 0.0000 0.1386 0.5522 1 Te Te4 4 0.0000 0.4211 0.7500 1 ]
ALEX_PBE	agm002420409	BeVS3	data_[Be1V1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2870] _cell_length_b [4.2870] _cell_length_c [4.2870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeVS3] _chemical_formula_sum '[Be1 V1 S3]' _cell_volume [78.7862] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 V V1 1 0.5000 0.5000 0.5000 1 S S2 3 0.0000 0.0000 0.5000 1 ]
QE_TB	JQE-535468	NiIrO2	data_[Ni3Ir3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8537] _cell_length_b [2.8537] _cell_length_c [17.8530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NiIrO2] _chemical_formula_sum '[Ni3 Ir3 O6]' _cell_volume [125.9130] _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 [ Ni Ni0 3 0.0000 0.0000 0.8875 1 Ir Ir1 3 0.0000 0.0000 0.5000 1 O O2 3 0.0000 0.0000 0.0000 1 O O3 3 0.0000 0.0000 0.1125 1 ]
ALEX_PBE	agm001200606	Cd2SnAu	data_[Cd2Sn1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4792] _cell_length_b [4.4792] _cell_length_c [4.4188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2SnAu] _chemical_formula_sum '[Cd2 Sn1 Au1]' _cell_volume [88.6550] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.5000 0.0000 1 Sn Sn1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001908822	PmPrAuBr	data_[Pm4Pr4Au4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4918] _cell_length_b [7.4918] _cell_length_c [7.4918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmPrAuBr] _chemical_formula_sum '[Pm4 Pr4 Au4 Br4]' _cell_volume [420.4893] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.2500 1 Pm Pm1 4 0.2500 0.2500 0.7500 1 Au Au2 4 0.0000 0.0000 0.5000 1 Br Br3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003973938	MnZnCd	data_[Mn1Zn1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.5327] _cell_length_b [4.5327] _cell_length_c [2.8539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [MnZnCd] _chemical_formula_sum '[Mn1 Zn1 Cd1]' _cell_volume [50.7776] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.3333 0.6667 0.3392 1 Zn Zn1 1 0.6667 0.3333 0.8058 1 Cd Cd2 1 0.0000 0.0000 0.8551 1 ]
ALEX_PBE	agm005175037	La2PrNdBi5	data_[La2Pr1Nd1Bi5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5780] _cell_length_b [5.5780] _cell_length_c [12.2041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2PrNdBi5] _chemical_formula_sum '[La2 Pr1 Nd1 Bi5]' _cell_volume [379.7218] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.5000 0.5000 0.2771 1 Pr Pr1 1 0.0000 0.0000 0.0000 1 Nd Nd2 1 0.0000 0.0000 0.5000 1 Bi Bi3 2 0.0000 0.0000 0.2475 1 Bi Bi4 2 0.0000 0.5000 0.5000 1 Bi Bi5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm005840046	Th2ZnPt9	data_[Th2Zn1Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1743] _cell_length_b [4.1743] _cell_length_c [12.2341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Th2ZnPt9] _chemical_formula_sum '[Th2 Zn1 Pt9]' _cell_volume [213.1748] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.3227 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.1506 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 Pt Pt4 2 0.5000 0.5000 0.3259 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm001059688	NdUMn	data_[Nd4U4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7832] _cell_length_b [3.4523] _cell_length_c [8.6613] _cell_angle_alpha [90.0000] _cell_angle_beta [130.9611] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdUMn] _chemical_formula_sum '[Nd4 U4 Mn4]' _cell_volume [266.0683] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0722 0.0000 0.3308 1 U U1 4 0.2003 0.5000 0.1075 1 Mn Mn2 4 0.1564 0.5000 0.6879 1 ]
ALEX_PBE	agm004985881	Mg2AlSeO6	data_[Mg2Al1Se1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.0993] _cell_length_b [5.0993] _cell_length_c [4.6442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Mg2AlSeO6] _chemical_formula_sum '[Mg2 Al1 Se1 O6]' _cell_volume [120.7611] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.9592 1 Al Al1 1 0.0000 0.0000 0.5765 1 Se Se2 1 0.5000 0.5000 0.6011 1 O O3 4 0.2467 0.2467 0.7289 1 O O4 1 0.0000 0.0000 0.2035 1 O O5 1 0.5000 0.5000 0.2319 1 ]
ALEX_PBE	agm006037710	Tl15SbPb4	data_[Tl15Sb1Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9472] _cell_length_b [4.9472] _cell_length_c [25.2396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl15SbPb4] _chemical_formula_sum '[Tl15 Sb1 Pb4]' _cell_volume [617.7397] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.5000 0.0966 1 Tl Tl1 4 0.0000 0.5000 0.3000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Tl Tl3 2 0.5000 0.5000 0.1986 1 Tl Tl4 2 0.5000 0.5000 0.4010 1 Tl Tl5 1 0.5000 0.5000 0.0000 1 Sb Sb6 1 0.0000 0.0000 0.0000 1 Pb Pb7 2 0.0000 0.0000 0.2002 1 Pb Pb8 2 0.0000 0.0000 0.4009 1 ]
ALEX_PBE	agm004266154	ScCd2Re	data_[Sc2Cd4Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1795] _cell_length_b [4.1795] _cell_length_c [8.6652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ScCd2Re] _chemical_formula_sum '[Sc2 Cd4 Re2]' _cell_volume [151.3649] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.0000 0.5000 0.7500 1 Re Re3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm004689525	Na3Hf3PdSe8	data_[Na6Hf6Pd2Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7161] _cell_length_b [7.4681] _cell_length_c [8.4602] _cell_angle_alpha [90.0000] _cell_angle_beta [123.3732] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Hf3PdSe8] _chemical_formula_sum '[Na6 Hf6 Pd2 Se16]' _cell_volume [723.7075] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.5000 1 Na Na1 2 0.0000 0.0000 0.5000 1 Hf Hf2 4 0.2500 0.2500 0.0000 1 Hf Hf3 2 0.0000 0.5000 0.0000 1 Pd Pd4 2 0.0000 0.0000 0.0000 1 Se Se5 8 0.0115 0.2357 0.7954 1 Se Se6 4 0.2173 0.5000 0.7532 1 Se Se7 4 0.2388 0.5000 0.2224 1 ]
ALEX_PBE	agm005975285	Sr3AcSb3	data_[Sr12Ac4Sb12] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.0670] _cell_length_b [10.0670] _cell_length_c [10.0670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Sr3AcSb3] _chemical_formula_sum '[Sr12 Ac4 Sb12]' _cell_volume [1020.2288] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0669 0.5669 0.9331 1 Sr Sr1 4 0.1773 0.8227 0.3227 1 Sr Sr2 4 0.1808 0.1808 0.1808 1 Ac Ac3 4 0.0687 0.4313 0.5687 1 Sb Sb4 12 0.0005 0.2481 0.8711 1 ]
QE_TB	JQE-736047	RhCl2	data_[Rh1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0319] _cell_length_b [4.0319] _cell_length_c [3.4775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [RhCl2] _chemical_formula_sum '[Rh1 Cl2]' _cell_volume [56.5308] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.5000 0.5000 0.0000 1 Cl Cl1 2 0.0000 0.5000 0.2184 1 ]
OQMD	1232718	Dy2Ni	data_[Dy4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.4226] _cell_length_b [6.4226] _cell_length_c [3.9714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Dy2Ni] _chemical_formula_sum '[Dy4 Ni2]' _cell_volume [163.8201] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2004 0.7996 0.5000 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004052014	Ca2BeCd	data_[Ca6Be3Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4417] _cell_length_b [4.4417] _cell_length_c [20.6318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ca2BeCd] _chemical_formula_sum '[Ca6 Be3 Cd3]' _cell_volume [352.5115] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.7862 1 Ca Ca1 3 0.0000 0.0000 0.9642 1 Be Be2 3 0.0000 0.0000 0.2074 1 Cd Cd3 3 0.0000 0.0000 0.5422 1 ]
ALEX_PBE	agm006082597	La(Nd2Te3)2	data_[La4Nd16Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4353] _cell_length_b [14.7112] _cell_length_c [22.8711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La(Nd2Te3)2] _chemical_formula_sum '[La4 Nd16 Te24]' _cell_volume [1492.3061] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1574 0.7500 1 Nd Nd1 8 0.0000 0.0877 0.1256 1 Nd Nd2 8 0.0000 0.3565 0.0367 1 Te Te3 8 0.0000 0.2672 0.5939 1 Te Te4 8 0.0000 0.4459 0.1662 1 Te Te5 4 0.0000 0.0000 0.0000 1 Te Te6 4 0.0000 0.1835 0.2500 1 ]
ALEX_PBE	agm004998736	DyYHoEr2	data_[Dy4Y4Ho4Er8] 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 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.2944] _cell_length_b [11.3700] _cell_length_c [7.1700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DyYHoEr2] _chemical_formula_sum '[Dy4 Y4 Ho4 Er8]' _cell_volume [676.1848] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2175 0.2500 1 Y Y1 4 0.0000 0.2298 0.7500 1 Ho Ho2 4 0.0000 0.4892 0.2500 1 Er Er3 8 0.1903 0.0000 0.0000 1 ]
OQMD	383619	Yb2NpGa	data_[Yb8Np4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Np 1.3600 1.7500 1.0000 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4218] _cell_length_b [7.4218] _cell_length_c [7.4218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Yb2NpGa] _chemical_formula_sum '[Yb8 Np4 Ga4]' _cell_volume [408.8126] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 8 0.2500 0.2500 0.2500 1 Np Np1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004894749	PmMn(H4Ir)2	data_[Pm3Mn3H24Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6758] _cell_length_b [4.6758] _cell_length_c [15.7973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmMn(H4Ir)2] _chemical_formula_sum '[Pm3 Mn3 H24 Ir6]' _cell_volume [299.1099] _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 [ Pm Pm0 3 -0.0000 -0.0000 0.5000 1 Mn Mn1 3 0.0000 0.0000 0.0000 1 H H2 18 0.0492 0.5246 0.5788 1 H H3 6 0.0000 0.0000 0.1822 1 Ir Ir4 6 0.0000 0.0000 0.2864 1 ]
ALEX_PBE	agm005548001	Mg7Rh	data_[Mg21Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8020] _cell_length_b [4.8020] _cell_length_c [23.8884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mg7Rh] _chemical_formula_sum '[Mg21 Rh3]' _cell_volume [477.0526] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 6 0.0000 0.0000 0.1156 1 Mg Mg1 6 0.0000 0.0000 0.2508 1 Mg Mg2 6 0.0000 0.0000 0.3683 1 Mg Mg3 3 -0.0000 -0.0000 0.5000 1 Rh Rh4 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005782752	Dy2CdAu6	data_[Dy4Cd2Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2181] _cell_length_b [15.8338] _cell_length_c [5.2012] _cell_angle_alpha [90.0000] _cell_angle_beta [119.8600] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy2CdAu6] _chemical_formula_sum '[Dy4 Cd2 Au12]' _cell_volume [372.6883] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1602 0.0000 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 Au Au2 8 0.1644 0.3294 0.3265 1 Au Au3 4 0.1546 0.5000 0.8219 1 ]
OQMD	1567193	TbDySn4	data_[Tb2Dy2Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3482] _cell_length_b [4.4294] _cell_length_c [16.3766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TbDySn4] _chemical_formula_sum '[Tb2 Dy2 Sn8]' _cell_volume [315.4167] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 0.4016 1 Dy Dy1 2 0.0000 0.0000 0.5986 1 Sn Sn2 2 0.0000 0.0000 0.2481 1 Sn Sn3 2 0.0000 0.0000 0.9365 1 Sn Sn4 2 0.5000 0.0000 0.0639 1 Sn Sn5 2 0.5000 0.0000 0.7513 1 ]
ALEX_PBE	agm003721052	ErSn3Pd	data_[Er4Sn12Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [5.1564] _cell_length_b [16.0366] _cell_length_c [6.1165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [ErSn3Pd] _chemical_formula_sum '[Er4 Sn12 Pd4]' _cell_volume [505.7817] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2847 0.8609 1 Sn Sn1 4 0.2500 0.0857 0.0823 1 Sn Sn2 4 0.2500 0.3223 0.3729 1 Sn Sn3 4 0.2500 0.4612 0.0348 1 Pd Pd4 4 0.2500 0.1424 0.5283 1 ]
OQMD	480977	Th2SiOs	data_[Th8Si4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1953] _cell_length_b [7.1953] _cell_length_c [7.1953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Th2SiOs] _chemical_formula_sum '[Th8 Si4 Os4]' _cell_volume [372.5219] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001531228	Be2NbSnW	data_[Be2Nb1Sn1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4628] _cell_length_b [4.4628] _cell_length_c [4.8504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2NbSnW] _chemical_formula_sum '[Be2 Nb1 Sn1 W1]' _cell_volume [96.6022] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.0000 0.0000 0.5000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 W W3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004655515	LaNd3(Dy3Er)2	data_[La2Nd6Dy12Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2209] _cell_length_b [10.7715] _cell_length_c [11.8810] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0194] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaNd3(Dy3Er)2] _chemical_formula_sum '[La2 Nd6 Dy12 Er4]' _cell_volume [783.9777] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.1670 0.5000 1 Nd Nd2 2 0.0000 0.5000 0.5000 1 Dy Dy3 8 0.2493 0.3326 0.7517 1 Dy Dy4 4 0.2484 0.5000 0.2485 1 Er Er5 4 0.0000 0.3333 0.0000 1 ]
ALEX_PBE	agm005765270	Y3TeP2	data_[Y12Te4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.2762] _cell_length_b [11.4793] _cell_length_c [8.2428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Y3TeP2] _chemical_formula_sum '[Y12 Te4 P8]' _cell_volume [688.4868] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2326 0.0000 0.5000 1 Y Y1 4 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.2500 0.5839 1 P P3 8 0.0000 0.0634 0.2159 1 ]
ALEX_SCAN	agm002987439	Li2CaTl2	data_[Li4Ca2Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.2642] _cell_length_b [8.2642] _cell_length_c [3.4693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Li2CaTl2] _chemical_formula_sum '[Li4 Ca2 Tl4]' _cell_volume [236.9467] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1623 0.6623 0.5000 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.1332 0.3668 0.0000 1 ]
ALEX_PBE	agm002961293	Be2Cu2Ni	data_[Be4Cu4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.1935] _cell_length_b [6.1935] _cell_length_c [2.6053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be2Cu2Ni] _chemical_formula_sum '[Be4 Cu4 Ni2]' _cell_volume [99.9369] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.1345 0.3655 0.0000 1 Cu Cu1 4 0.1615 0.6615 0.5000 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003136560	La3BiRu	data_[La12Bi4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.8485] _cell_length_b [7.2115] _cell_length_c [10.4189] _cell_angle_alpha [90.0000] _cell_angle_beta [114.9392] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [La3BiRu] _chemical_formula_sum '[La12 Bi4 Ru4]' _cell_volume [670.9799] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0861 0.5578 0.8663 1 La La1 4 0.1891 0.0870 0.0374 1 La La2 4 0.3767 0.6699 0.2869 1 Bi Bi3 4 0.3983 0.2102 0.3758 1 Ru Ru4 4 0.0886 0.7490 0.1257 1 ]
ALEX_PBE	agm005920463	CaZn9Co2	data_[Ca4Zn36Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [10.3886] _cell_length_b [10.3886] _cell_length_c [6.8253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CaZn9Co2] _chemical_formula_sum '[Ca4 Zn36 Co8]' _cell_volume [736.6018] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Zn Zn1 32 0.1217 0.2046 0.8152 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Co Co3 8 0.0000 0.2500 0.1250 1 ]
ALEX_PBE	agm002000074	NbSn2Mo	data_[Nb3Sn6Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0825] _cell_length_b [3.0825] _cell_length_c [30.8030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbSn2Mo] _chemical_formula_sum '[Nb3 Sn6 Mo3]' _cell_volume [253.4792] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 3 0.0000 0.0000 0.0000 1 Sn Sn1 6 0.0000 0.0000 0.0934 1 Mo Mo2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD	1114118	LuMnOs2	data_[Lu4Mn4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mn 1.5500 1.4000 0.6483 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3396] _cell_length_b [6.3396] _cell_length_c [6.3396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuMnOs2] _chemical_formula_sum '[Lu4 Mn4 Os8]' _cell_volume [254.7866] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm005658370	Ac2(NiAu)5	data_[Ac2Ni5Au5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.3006] _cell_length_b [5.3873] _cell_length_c [9.6997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ac2(NiAu)5] _chemical_formula_sum '[Ac2 Ni5 Au5]' _cell_volume [224.7299] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Ac Ac1 1 0.0000 0.5000 0.5000 1 Ni Ni2 4 0.5000 0.2469 0.2592 1 Ni Ni3 1 0.5000 0.0000 0.5000 1 Au Au4 2 0.0000 0.0000 0.3327 1 Au Au5 2 0.0000 0.5000 0.1833 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
QE_TB	JQE-726910	ReBr	data_[Re2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [2.6840] _cell_length_b [2.6840] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ReBr] _chemical_formula_sum '[Re2 Br2]' _cell_volume [60.9919] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.5000 0.0941 1 Br Br1 2 0.0000 0.5000 0.6900 1 ]
ALEX_PBE	agm002995775	Ba2Sr2Mg	data_[Ba4Sr4Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.0719] _cell_length_b [9.0719] _cell_length_c [6.6223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba2Sr2Mg] _chemical_formula_sum '[Ba4 Sr4 Mg2]' _cell_volume [545.0082] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1720 0.6720 0.5000 1 Sr Sr1 4 0.1512 0.3488 0.0000 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 ]
OQMD	509431	RbEu2Cu	data_[Rb4Eu8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Eu 1.2000 1.8500 1.1985 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0862] _cell_length_b [8.0862] _cell_length_c [8.0862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbEu2Cu] _chemical_formula_sum '[Rb4 Eu8 Cu4]' _cell_volume [528.7380] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Eu Eu1 8 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001509746	KNaTcS2	data_[K1Na1Tc1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Tc 1.9000 1.3500 0.7417 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6836] _cell_length_b [4.6836] _cell_length_c [5.7901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNaTcS2] _chemical_formula_sum '[K1 Na1 Tc1 S2]' _cell_volume [127.0104] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Na Na1 1 0.5000 0.5000 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005875355	Er3MnPt12	data_[Er3Mn1Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0684] _cell_length_b [4.0684] _cell_length_c [16.1779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er3MnPt12] _chemical_formula_sum '[Er3 Mn1 Pt12]' _cell_volume [267.7791] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.2454 1 Er Er1 1 0.0000 0.0000 0.5000 1 Mn Mn2 1 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.5000 0.1162 1 Pt Pt4 4 0.0000 0.5000 0.3724 1 Pt Pt5 2 0.5000 0.5000 0.2441 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 Pt Pt7 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001551725	CdFe2SnPb	data_[Cd1Fe2Sn1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7901] _cell_length_b [4.7901] _cell_length_c [5.7259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdFe2SnPb] _chemical_formula_sum '[Cd1 Fe2 Sn1 Pb1]' _cell_volume [131.3815] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003874121	SrInSe2	data_[Sr2In2Se4] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.8859] _cell_length_b [5.8057] _cell_length_c [7.6274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SrInSe2] _chemical_formula_sum '[Sr2 In2 Se4]' _cell_volume [216.3606] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 2 0.0000 0.5000 0.5000 1 Se Se2 4 0.0000 0.0000 0.2239 1 ]
ALEX_PBE	agm005930637	Li3CaCd4	data_[Li9Ca3Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8471] _cell_length_b [4.8471] _cell_length_c [25.4164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3CaCd4] _chemical_formula_sum '[Li9 Ca3 Cd12]' _cell_volume [517.1316] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.2447 1 Li Li1 3 -0.0000 -0.0000 0.5000 1 Ca Ca2 3 0.0000 0.0000 0.0000 1 Cd Cd3 6 0.0000 0.0000 0.1299 1 Cd Cd4 6 0.0000 0.0000 0.3934 1 ]
ALEX_PBE	agm004532498	Ba2ZnGa4Pd3	data_[Ba2Zn1Ga4Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5337] _cell_length_b [4.5337] _cell_length_c [10.7124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2ZnGa4Pd3] _chemical_formula_sum '[Ba2 Zn1 Ga4 Pd3]' _cell_volume [220.1831] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7489 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.3777 1 Ga Ga3 1 0.0000 0.0000 0.0000 1 Ga Ga4 1 0.5000 0.5000 0.0000 1 Pd Pd5 2 0.0000 0.5000 0.1235 1 Pd Pd6 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm002320644	CeSnPt2	data_[Ce2Sn2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.6432] _cell_length_b [4.1843] _cell_length_c [7.0461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [CeSnPt2] _chemical_formula_sum '[Ce2 Sn2 Pt4]' _cell_volume [166.3794] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.2500 0.0000 0.7452 1 Sn Sn1 2 0.2500 0.5000 0.1062 1 Pt Pt2 2 0.0000 0.5000 0.5000 1 Pt Pt3 2 0.2500 0.0000 0.3283 1 ]
ALEX_PBE	agm004002098	TlRhSe2	data_[Tl2Rh2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6593] _cell_length_b [7.7154] _cell_length_c [3.8211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TlRhSe2] _chemical_formula_sum '[Tl2 Rh2 Se4]' _cell_volume [166.8429] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.5000 1 Rh Rh1 2 0.0000 0.0000 0.5000 1 Se Se2 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE	agm003309630	Ce2Co2Si3	data_[Ce4Co4Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.3973] _cell_length_b [3.8911] _cell_length_c [6.7091] _cell_angle_alpha [90.0000] _cell_angle_beta [121.0003] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Co2Si3] _chemical_formula_sum '[Ce4 Co4 Si6]' _cell_volume [232.6580] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1362 0.0000 0.2686 1 Co Co1 4 0.1273 0.0000 0.7152 1 Si Si2 4 0.1480 0.5000 0.9343 1 Si Si3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm004673055	Rb3Ta2MnO9	data_[Rb3Ta2Mn1O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7001] _cell_length_b [5.7001] _cell_length_c [6.9812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb3Ta2MnO9] _chemical_formula_sum '[Rb3 Ta2 Mn1 O9]' _cell_volume [196.4417] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.6655 1 Rb Rb1 1 0.0000 0.0000 0.0000 1 Ta Ta2 2 0.3333 0.6667 0.1749 1 Mn Mn3 1 0.0000 0.0000 0.5000 1 O O4 6 0.1650 0.3300 0.3356 1 O O5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm004587982	Li2Mg(AgCl3)2	data_[Li4Mg2Ag4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5360] _cell_length_b [11.1372] _cell_length_c [6.7564] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3937] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Mg(AgCl3)2] _chemical_formula_sum '[Li4 Mg2 Ag4 Cl12]' _cell_volume [480.3514] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3334 0.5000 1 Mg Mg1 2 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.1431 0.0000 1 Cl Cl3 8 0.2014 0.1660 0.7174 1 Cl Cl4 4 0.2225 0.5000 0.7033 1 ]
ALEX_PBE	agm004266274	K2SbPb	data_[K4Sb2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8120] _cell_length_b [3.4961] _cell_length_c [6.8698] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8017] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2SbPb] _chemical_formula_sum '[K4 Sb2 Pb2]' _cell_volume [281.6996] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2438 0.0000 0.2352 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005067563	LiFeCuCl5	data_[Li4Fe4Cu4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.4007] _cell_length_b [9.2315] _cell_length_c [9.4085] _cell_angle_alpha [90.0000] _cell_angle_beta [116.7006] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiFeCuCl5] _chemical_formula_sum '[Li4 Fe4 Cu4 Cl20]' _cell_volume [884.6109] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.3448 0.2500 1 Cu Cu2 4 0.0000 0.3603 0.7500 1 Cl Cl3 8 0.1135 0.2087 0.1630 1 Cl Cl4 8 0.1449 0.4926 0.4380 1 Cl Cl5 4 0.0000 0.1231 0.7500 1 ]
ALEX_PBE	agm001180140	DyPuMo4	data_[Dy4Pu4Mo16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7651] _cell_length_b [7.7651] _cell_length_c [7.7651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyPuMo4] _chemical_formula_sum '[Dy4 Pu4 Mo16]' _cell_volume [468.2090] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.7500 1 Pu Pu1 4 0.0000 0.0000 0.5000 1 Mo Mo2 16 0.1252 0.1252 0.1252 1 ]
ALEX_PBE	agm003411924	Pu2Si3Ni	data_[Pu2Si3Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9920] _cell_length_b [4.0150] _cell_length_c [6.9414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Pu2Si3Ni] _chemical_formula_sum '[Pu2 Si3 Ni1]' _cell_volume [111.2573] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.5000 1 Pu Pu1 1 0.0000 0.5000 0.0020 1 Si Si2 1 0.5000 0.0000 0.1759 1 Si Si3 1 0.5000 0.0000 0.8373 1 Si Si4 1 0.5000 0.5000 0.6557 1 Ni Ni5 1 0.5000 0.5000 0.3292 1 ]
OQMD	842779	DyLuMg	data_[Dy4Lu4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3282] _cell_length_b [7.3282] _cell_length_c [7.3282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyLuMg] _chemical_formula_sum '[Dy4 Lu4 Mg4]' _cell_volume [393.5350] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.7500 1 Lu Lu1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004320556	Si2TeIr	data_[Si2Te1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8373] _cell_length_b [3.8373] _cell_length_c [4.8789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Si2TeIr] _chemical_formula_sum '[Si2 Te1 Ir1]' _cell_volume [71.8405] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.0000 0.5000 0.0000 1 Te Te1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm001715526	ReTeMoI2	data_[Re1Te1Mo1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4695] _cell_length_b [5.4695] _cell_length_c [5.1852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ReTeMoI2] _chemical_formula_sum '[Re1 Te1 Mo1 I2]' _cell_volume [155.1198] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.5000 1 Te Te1 1 0.5000 0.5000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.0000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005826848	Y3IrRh	data_[Y24Ir8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.1953] _cell_length_b [8.5180] _cell_length_c [6.5325] _cell_angle_alpha [90.0000] _cell_angle_beta [110.9175] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Y3IrRh] _chemical_formula_sum '[Y24 Ir8 Rh8]' _cell_volume [945.7281] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.0483 0.2445 0.0473 1 Y Y1 8 0.1450 0.3944 0.6809 1 Y Y2 8 0.1854 0.0385 0.4448 1 Ir Ir3 8 0.2137 0.2990 0.1618 1 Rh Rh4 4 0.0000 0.0030 0.2500 1 Rh Rh5 4 0.0000 0.4998 0.2500 1 ]
ALEX_PBE	agm005402561	Pm(InAu)3	data_[Pm2In6Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.4893] _cell_length_b [7.4893] _cell_length_c [7.4893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Pm(InAu)3] _chemical_formula_sum '[Pm2 In6 Au6]' _cell_volume [420.0758] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 In In1 6 0.0000 0.2500 0.5000 1 Au Au2 6 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm003790173	Ta2SbTe	data_[Ta6Sb3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2796] _cell_length_b [3.2796] _cell_length_c [26.5632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ta2SbTe] _chemical_formula_sum '[Ta6 Sb3 Te3]' _cell_volume [247.4275] _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 [ Ta Ta0 6 0.0000 0.0000 0.2514 1 Sb Sb1 3 0.0000 0.0000 0.5000 1 Te Te2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE	agm001516257	LiBeCoMo2	data_[Li1Be1Co1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2010] _cell_length_b [4.2010] _cell_length_c [3.7550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiBeCoMo2] _chemical_formula_sum '[Li1 Be1 Co1 Mo2]' _cell_volume [66.2708] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0000 1 Be Be1 1 0.0000 0.0000 0.5000 1 Co Co2 1 0.5000 0.5000 0.5000 1 Mo Mo3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm001271213	NdScN	data_[Nd1Sc1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3975] _cell_length_b [3.3975] _cell_length_c [6.1180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [NdScN] _chemical_formula_sum '[Nd1 Sc1 N1]' _cell_volume [61.1586] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.6667 0.3333 0.5675 1 Sc Sc1 1 0.0000 0.0000 0.1366 1 N N2 1 0.3333 0.6667 0.2960 1 ]
ALEX_SCAN	agm003221203	Li2(NiO2)5	data_[Li4Ni10O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.9274] _cell_length_b [13.8778] _cell_length_c [5.1039] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6827] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2(NiO2)5] _chemical_formula_sum '[Li4 Ni10 O20]' _cell_volume [330.6166] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1105 0.5000 1 Ni Ni1 4 0.0000 0.2029 0.0000 1 Ni Ni2 4 0.0000 0.4029 0.0000 1 Ni Ni3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2124 0.0990 0.2103 1 O O5 8 0.2376 0.3040 0.1958 1 O O6 4 0.2430 0.5000 0.1971 1 ]
ALEX_PBE	agm001149402	Ac2MgBe	data_[Ac2Mg1Be1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8598] _cell_length_b [3.8598] _cell_length_c [8.2022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac2MgBe] _chemical_formula_sum '[Ac2 Mg1 Be1]' _cell_volume [122.1992] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2160 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Be Be2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm003357026	Nd2Dy8Er3	data_[Nd4Dy16Er6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.5992] _cell_length_b [20.6996] _cell_length_c [5.5297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nd2Dy8Er3] _chemical_formula_sum '[Nd4 Dy16 Er6]' _cell_volume [869.8334] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2406 0.0000 1 Dy Dy1 8 0.2122 0.3943 0.0000 1 Dy Dy2 4 0.0000 0.1283 0.5000 1 Dy Dy3 4 0.0000 0.3383 0.5000 1 Er Er4 4 0.2141 0.5000 0.5000 1 Er Er5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001080575	SnHg2F4	data_[Sn2Hg4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2375] _cell_length_b [4.2375] _cell_length_c [19.2643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SnHg2F4] _chemical_formula_sum '[Sn2 Hg4 F8]' _cell_volume [345.9101] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.2460 1 F F2 4 0.0000 0.0000 0.1027 1 F F3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm006080829	Sm12Co5Sn	data_[Sm24Co10Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.6432] _cell_length_b [9.7029] _cell_length_c [10.0228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm12Co5Sn] _chemical_formula_sum '[Sm24 Co10 Sn2]' _cell_volume [937.8104] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.3089 0.2016 1 Sm Sm1 8 0.1937 0.0000 0.1859 1 Sm Sm2 8 0.2024 0.1867 0.5000 1 Co Co3 4 0.0000 0.0000 0.3884 1 Co Co4 4 0.0000 0.1191 0.0000 1 Co Co5 2 0.0000 0.5000 0.0000 1 Sn Sn6 2 0.0000 0.5000 0.5000 1 ]
OQMD	1592378	FePd2	data_[Fe8Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.2579] _cell_length_b [7.2579] _cell_length_c [7.2579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [FePd2] _chemical_formula_sum '[Fe8 Pd16]' _cell_volume [382.3267] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.0000 0.0000 0.5000 1 Pd Pd1 16 0.1250 0.1250 0.1250 1 ]
OQMD	1522665	Er2Si3Mo2	data_[Er4Si6Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.9168] _cell_length_b [3.8020] _cell_length_c [4.7835] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5708] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er2Si3Mo2] _chemical_formula_sum '[Er4 Si6 Mo4]' _cell_volume [262.5665] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0938 0.5000 0.2275 1 Si Si1 4 0.2376 0.0000 0.3261 1 Si Si2 2 0.0000 0.0000 0.5000 1 Mo Mo3 4 0.1680 0.0000 0.7855 1 ]
ALEX_PBE	agm006071772	Ac12TbSm5	data_[Ac24Tb2Sm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7453] _cell_length_b [11.6869] _cell_length_c [18.9279] _cell_angle_alpha [90.0000] _cell_angle_beta [96.7724] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac12TbSm5] _chemical_formula_sum '[Ac24 Tb2 Sm10]' _cell_volume [1481.7067] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.1131 0.3333 0.3381 1 Ac Ac1 8 0.2195 0.1663 0.1616 1 Ac Ac2 4 0.1131 0.0000 0.3380 1 Ac Ac3 4 0.2207 0.5000 0.1616 1 Tb Tb4 2 0.0000 0.0000 0.0000 1 Sm Sm5 4 0.0000 0.1668 0.5000 1 Sm Sm6 4 0.0000 0.3334 0.0000 1 Sm Sm7 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm002650391	YCCl2	data_[Y4C4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7108] _cell_length_b [6.7108] _cell_length_c [6.7108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YCCl2] _chemical_formula_sum '[Y4 C4 Cl8]' _cell_volume [302.2234] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 C C1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm003993291	K2LaCd	data_[K4La2Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.7226] _cell_length_b [6.9271] _cell_length_c [14.3375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [K2LaCd] _chemical_formula_sum '[K4 La2 Cd2]' _cell_volume [369.7174] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2498 1 K K1 2 0.0000 0.5000 0.0462 1 La La2 2 0.0000 0.5000 0.4426 1 Cd Cd3 2 0.0000 0.0000 0.7614 1 ]
ALEX_PBE	agm001452368	YTiNi2As	data_[Y1Ti1Ni2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5943] _cell_length_b [4.5943] _cell_length_c [5.2329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YTiNi2As] _chemical_formula_sum '[Y1 Ti1 Ni2 As1]' _cell_volume [110.4555] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 As As3 1 0.0000 0.0000 0.5000 1 ]
JARVIS-DFT	JVASP-69196	KBa2Ni	data_[K4Ba8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3606] _cell_length_b [8.3606] _cell_length_c [8.3606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KBa2Ni] _chemical_formula_sum '[K4 Ba8 Ni4]' _cell_volume [584.4026] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ba Ba1 8 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001748476	BeAgNO2	data_[Be1Ag1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4820] _cell_length_b [3.4820] _cell_length_c [3.8167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeAgNO2] _chemical_formula_sum '[Be1 Ag1 N1 O2]' _cell_volume [46.2755] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
QE_TB	JQE-644509	NaTiS3	data_[Na1Ti1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8839] _cell_length_b [3.8839] _cell_length_c [3.8839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaTiS3] _chemical_formula_sum '[Na1 Ti1 S3]' _cell_volume [58.5888] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 S S2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm003027360	Y2NbSb2	data_[Y4Nb2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5314] _cell_length_b [7.5314] _cell_length_c [4.3989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2NbSb2] _chemical_formula_sum '[Y4 Nb2 Sb4]' _cell_volume [249.5145] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1680 0.6680 0.5000 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.1428 0.3572 0.0000 1 ]
ALEX_PBE	agm001952560	CsGa2Pd	data_[Cs3Ga6Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4142] _cell_length_b [4.4142] _cell_length_c [20.3984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CsGa2Pd] _chemical_formula_sum '[Cs3 Ga6 Pd3]' _cell_volume [344.2170] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.0000 1 Ga Ga1 6 0.0000 0.0000 0.1901 1 Pd Pd2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm005922454	Fe2CoAs8	data_[Fe2Co1As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.5474] _cell_length_b [5.9790] _cell_length_c [7.9013] _cell_angle_alpha [106.0322] _cell_angle_beta [91.3100] _cell_angle_gamma [102.4377] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Fe2CoAs8] _chemical_formula_sum '[Fe2 Co1 As8]' _cell_volume [200.8513] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.1278 0.5199 0.7682 1 Co Co1 1 0.0000 0.0000 0.0000 1 As As2 2 0.0134 0.7307 0.5424 1 As As3 2 0.2140 0.7048 0.0740 1 As As4 2 0.2582 0.1558 0.7817 1 As As5 2 0.3326 0.3037 0.2284 1 ]
OQMD	1280713	CdCoSiO4	data_[Cd4Co4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.8682] _cell_length_b [6.2844] _cell_length_c [4.8508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CdCoSiO4] _chemical_formula_sum '[Cd4 Co4 Si4 O16]' _cell_volume [331.3071] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.2250 0.2500 0.9750 1 Co Co1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.0827 0.7500 0.9158 1 O O3 8 0.1507 0.5407 0.7761 1 O O4 4 0.0538 0.2500 0.2418 1 O O5 4 0.0781 0.7500 0.2522 1 ]
ALEX_PBE	agm005170641	SmBe2SnPd5	data_[Sm1Be2Sn1Pd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4105] _cell_length_b [4.4105] _cell_length_c [7.5635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmBe2SnPd5] _chemical_formula_sum '[Sm1 Be2 Sn1 Pd5]' _cell_volume [147.1277] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.5000 1 Be Be1 2 0.5000 0.5000 0.1723 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.5000 0.2254 1 Pd Pd4 1 0.5000 0.5000 0.5000 1 ]
OQMD	1437664	BiSbTe	data_[Bi4Sb4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4226] _cell_length_b [4.3357] _cell_length_c [10.9451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BiSbTe] _chemical_formula_sum '[Bi4 Sb4 Te4]' _cell_volume [399.6927] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 4 0.1350 0.2500 0.2141 1 Sb Sb1 4 0.1146 0.2500 0.4904 1 Te Te2 4 0.1028 0.2500 0.8505 1 ]
ALEX_PBE	agm001787031	CsCdAsSe2	data_[Cs1Cd1As1Se2] 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 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5147] _cell_length_b [5.5147] _cell_length_c [5.2919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCdAsSe2] _chemical_formula_sum '[Cs1 Cd1 As1 Se2]' _cell_volume [160.9356] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm004261471	YInP2	data_[Y2In2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.4749] _cell_length_b [6.8078] _cell_length_c [3.6414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [YInP2] _chemical_formula_sum '[Y2 In2 P4]' _cell_volume [160.5145] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 1 In In1 2 0.0000 0.0000 0.0000 1 P P2 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE	agm003975108	Ni2HgRu	data_[Ni2Hg1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9555] _cell_length_b [2.9555] _cell_length_c [6.5097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ni2HgRu] _chemical_formula_sum '[Ni2 Hg1 Ru1]' _cell_volume [56.8620] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.2431 1 Ni Ni1 1 0.5000 0.5000 0.0429 1 Hg Hg2 1 0.0000 0.0000 0.7664 1 Ru Ru3 1 0.5000 0.5000 0.4476 1 ]
ALEX_PBE	agm003619918	AcReSi2	data_[Ac4Re4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2948] _cell_length_b [4.3729] _cell_length_c [10.5908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [AcReSi2] _chemical_formula_sum '[Ac4 Re4 Si8]' _cell_volume [337.8384] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1513 0.2500 0.8790 1 Re Re1 4 0.0103 0.7500 0.6109 1 Si Si2 4 0.1679 0.2500 0.1962 1 Si Si3 4 0.1686 0.2500 0.5828 1 ]

ALEX_SCAN

agm003177812

Mg2ZnCu

data_[Mg2Zn1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1634] _cell_length_b [3.1634] _cell_length_c [6.3913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2ZnCu] _chemical_formula_sum '[Mg2 Zn1 Cu1]' _cell_volume [63.9595] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.5000 0.5000 0.2626 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 ]

OQMD

804745

CdFeSiOs

data_[Cd4Fe4Si4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0813] _cell_length_b [6.0813] _cell_length_c [6.0813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdFeSiOs] _chemical_formula_sum '[Cd4 Fe4 Si4 Os4]' _cell_volume [224.8981] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.2500 0.2500 0.2500 1 Si Si2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm002537635

LaHg3N

data_[La1Hg3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9196] _cell_length_b [4.9196] _cell_length_c [4.9196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaHg3N] _chemical_formula_sum '[La1 Hg3 N1]' _cell_volume [119.0650] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Hg Hg1 3 0.0000 0.0000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001022339

YUIn

data_[Y4U4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 U 1.3800 1.7500 0.9913 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.5230] _cell_length_b [3.6133] _cell_length_c [5.2987] _cell_angle_alpha [90.0000] _cell_angle_beta [94.5931] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YUIn] _chemical_formula_sum '[Y4 U4 In4]' _cell_volume [315.3303] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0880 0.0000 0.8067 1 U U1 4 0.2428 0.0000 0.3302 1 In In2 4 0.0789 0.5000 0.3120 1 ]

ALEX_PBE

agm005729008

CsK4O

data_[Cs4K16O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.6491] _cell_length_b [9.1156] _cell_length_c [8.0176] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3345] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsK4O] _chemical_formula_sum '[Cs4 K16 O4]' _cell_volume [1532.9662] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1800 0.0000 0.2870 1 K K1 8 0.0985 0.2966 0.6965 1 K K2 4 0.0000 0.3258 0.0000 1 K K3 4 0.1782 0.5000 0.1282 1 O O4 4 0.0788 0.5000 0.8916 1 ]

ALEX_PBE

agm004573313

Rb2Cu2PdI6

data_[Rb6Cu6Pd3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2803] _cell_length_b [8.2803] _cell_length_c [20.6250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2Cu2PdI6] _chemical_formula_sum '[Rb6 Cu6 Pd3 I18]' _cell_volume [1224.6758] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0000 0.0000 0.2424 1 Cu Cu1 6 0.0000 0.0000 0.4368 1 Pd Pd2 3 0.0000 0.0000 0.0000 1 I I3 18 0.0195 0.5097 0.7512 1 ]

ALEX_PBE

agm006098200

Tb(PIr2)3

data_[Tb3P9Ir18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.4904] _cell_length_b [5.4904] _cell_length_c [18.0294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Tb(PIr2)3] _chemical_formula_sum '[Tb3 P9 Ir18]' _cell_volume [470.6832] _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 [ Tb Tb0 3 0.0000 0.0000 0.9605 1 P P1 3 0.0000 0.0000 0.1221 1 P P2 3 0.0000 0.0000 0.3232 1 P P3 3 0.0000 0.0000 0.6592 1 Ir Ir4 9 0.0020 0.4220 0.0864 1 Ir Ir5 9 0.1573 0.8208 0.2258 1 ]

ALEX_SCAN

agm002754666

RbAlCl2

data_[Rb3Al3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6268] _cell_length_b [4.6268] _cell_length_c [25.8443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [RbAlCl2] _chemical_formula_sum '[Rb3 Al3 Cl6]' _cell_volume [479.1257] _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 0.5000 1 Al Al1 3 0.0000 0.0000 0.0000 1 Cl Cl2 6 0.0000 0.0000 0.0965 1 ]

ALEX_PBE

agm005807973

Ac(Dy6Er)2

data_[Ac2Dy24Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.6244] _cell_length_b [48.1250] _cell_length_c [5.5797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ac(Dy6Er)2] _chemical_formula_sum '[Ac2 Dy24 Er4]' _cell_volume [973.2338] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 1 Dy Dy1 4 0.0000 0.0365 0.5000 1 Dy Dy2 4 0.0000 0.1036 0.5000 1 Dy Dy3 4 0.0000 0.2223 0.5000 1 Dy Dy4 4 0.0000 0.2862 0.0000 1 Dy Dy5 4 0.0000 0.3362 0.5000 1 Dy Dy6 4 0.0000 0.4233 0.0000 1 Er Er7 4 0.0000 0.1448 0.0000 1 ]

JARVIS-DFT

JVASP-134196

MgBiO2

data_[Mg1Bi1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2575] _cell_length_b [3.2575] _cell_length_c [5.7291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgBiO2] _chemical_formula_sum '[Mg1 Bi1 O2]' _cell_volume [60.7942] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.5488 1 Bi Bi1 1 0.5000 0.5000 0.0088 1 O O2 1 0.0000 0.0000 0.8949 1 O O3 1 0.5000 0.5000 0.5575 1 ]

ALEX_PBE

agm001960333

HfMnAs2

data_[Hf3Mn3As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8243] _cell_length_b [3.8243] _cell_length_c [18.3502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfMnAs2] _chemical_formula_sum '[Hf3 Mn3 As6]' _cell_volume [232.4183] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 -0.0000 -0.0000 0.5000 1 Mn Mn1 3 0.0000 0.0000 0.0000 1 As As2 6 0.0000 0.0000 0.2535 1 ]

ALEX_SCAN

agm002215026

La2GePd3

data_[La6Ge3Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6112] _cell_length_b [5.6112] _cell_length_c [12.7251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2GePd3] _chemical_formula_sum '[La6 Ge3 Pd9]' _cell_volume [346.9792] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.3802 1 Ge Ge1 3 0.0000 0.0000 0.0000 1 Pd Pd2 9 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm001914892

AcPmCdCo

data_[Ac4Pm4Cd4Co4] 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 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5660] _cell_length_b [7.5660] _cell_length_c [7.5660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPmCdCo] _chemical_formula_sum '[Ac4 Pm4 Cd4 Co4]' _cell_volume [433.1111] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Co Co3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm001554094

Na2TiInTc

data_[Na2Ti1In1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1036] _cell_length_b [5.1036] _cell_length_c [5.2169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2TiInTc] _chemical_formula_sum '[Na2 Ti1 In1 Tc1]' _cell_volume [135.8808] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 In In2 1 0.0000 0.0000 0.0000 1 Tc Tc3 1 0.0000 0.0000 0.5000 1 ]

OQMD

1307771

SmTlGeTe3

data_[Sm4Tl4Ge4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6863] _cell_length_b [15.1275] _cell_length_c [11.8968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmTlGeTe3] _chemical_formula_sum '[Sm4 Tl4 Ge4 Te12]' _cell_volume [843.3883] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.5000 0.0000 1 Tl Tl1 4 0.0000 0.2503 0.2500 1 Ge Ge2 4 0.0000 0.0330 0.7500 1 Te Te3 8 0.0000 0.1386 0.5522 1 Te Te4 4 0.0000 0.4211 0.7500 1 ]

ALEX_PBE

agm002420409

BeVS3

data_[Be1V1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2870] _cell_length_b [4.2870] _cell_length_c [4.2870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeVS3] _chemical_formula_sum '[Be1 V1 S3]' _cell_volume [78.7862] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 V V1 1 0.5000 0.5000 0.5000 1 S S2 3 0.0000 0.0000 0.5000 1 ]

QE_TB

JQE-535468

NiIrO2

data_[Ni3Ir3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8537] _cell_length_b [2.8537] _cell_length_c [17.8530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NiIrO2] _chemical_formula_sum '[Ni3 Ir3 O6]' _cell_volume [125.9130] _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 [ Ni Ni0 3 0.0000 0.0000 0.8875 1 Ir Ir1 3 0.0000 0.0000 0.5000 1 O O2 3 0.0000 0.0000 0.0000 1 O O3 3 0.0000 0.0000 0.1125 1 ]

ALEX_PBE

agm001200606

Cd2SnAu

data_[Cd2Sn1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4792] _cell_length_b [4.4792] _cell_length_c [4.4188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2SnAu] _chemical_formula_sum '[Cd2 Sn1 Au1]' _cell_volume [88.6550] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.5000 0.0000 1 Sn Sn1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001908822

PmPrAuBr

data_[Pm4Pr4Au4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4918] _cell_length_b [7.4918] _cell_length_c [7.4918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmPrAuBr] _chemical_formula_sum '[Pm4 Pr4 Au4 Br4]' _cell_volume [420.4893] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.2500 1 Pm Pm1 4 0.2500 0.2500 0.7500 1 Au Au2 4 0.0000 0.0000 0.5000 1 Br Br3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003973938

MnZnCd

data_[Mn1Zn1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.5327] _cell_length_b [4.5327] _cell_length_c [2.8539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [MnZnCd] _chemical_formula_sum '[Mn1 Zn1 Cd1]' _cell_volume [50.7776] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.3333 0.6667 0.3392 1 Zn Zn1 1 0.6667 0.3333 0.8058 1 Cd Cd2 1 0.0000 0.0000 0.8551 1 ]

ALEX_PBE

agm005175037

La2PrNdBi5

data_[La2Pr1Nd1Bi5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5780] _cell_length_b [5.5780] _cell_length_c [12.2041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2PrNdBi5] _chemical_formula_sum '[La2 Pr1 Nd1 Bi5]' _cell_volume [379.7218] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.5000 0.5000 0.2771 1 Pr Pr1 1 0.0000 0.0000 0.0000 1 Nd Nd2 1 0.0000 0.0000 0.5000 1 Bi Bi3 2 0.0000 0.0000 0.2475 1 Bi Bi4 2 0.0000 0.5000 0.5000 1 Bi Bi5 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm005840046

Th2ZnPt9

data_[Th2Zn1Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1743] _cell_length_b [4.1743] _cell_length_c [12.2341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Th2ZnPt9] _chemical_formula_sum '[Th2 Zn1 Pt9]' _cell_volume [213.1748] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.3227 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.1506 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 Pt Pt4 2 0.5000 0.5000 0.3259 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm001059688

NdUMn

data_[Nd4U4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7832] _cell_length_b [3.4523] _cell_length_c [8.6613] _cell_angle_alpha [90.0000] _cell_angle_beta [130.9611] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdUMn] _chemical_formula_sum '[Nd4 U4 Mn4]' _cell_volume [266.0683] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0722 0.0000 0.3308 1 U U1 4 0.2003 0.5000 0.1075 1 Mn Mn2 4 0.1564 0.5000 0.6879 1 ]

ALEX_PBE

agm004985881

Mg2AlSeO6

data_[Mg2Al1Se1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.0993] _cell_length_b [5.0993] _cell_length_c [4.6442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Mg2AlSeO6] _chemical_formula_sum '[Mg2 Al1 Se1 O6]' _cell_volume [120.7611] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.9592 1 Al Al1 1 0.0000 0.0000 0.5765 1 Se Se2 1 0.5000 0.5000 0.6011 1 O O3 4 0.2467 0.2467 0.7289 1 O O4 1 0.0000 0.0000 0.2035 1 O O5 1 0.5000 0.5000 0.2319 1 ]

ALEX_PBE

agm006037710

Tl15SbPb4

data_[Tl15Sb1Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9472] _cell_length_b [4.9472] _cell_length_c [25.2396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl15SbPb4] _chemical_formula_sum '[Tl15 Sb1 Pb4]' _cell_volume [617.7397] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.5000 0.0966 1 Tl Tl1 4 0.0000 0.5000 0.3000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Tl Tl3 2 0.5000 0.5000 0.1986 1 Tl Tl4 2 0.5000 0.5000 0.4010 1 Tl Tl5 1 0.5000 0.5000 0.0000 1 Sb Sb6 1 0.0000 0.0000 0.0000 1 Pb Pb7 2 0.0000 0.0000 0.2002 1 Pb Pb8 2 0.0000 0.0000 0.4009 1 ]

ALEX_PBE

agm004266154

ScCd2Re

data_[Sc2Cd4Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1795] _cell_length_b [4.1795] _cell_length_c [8.6652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ScCd2Re] _chemical_formula_sum '[Sc2 Cd4 Re2]' _cell_volume [151.3649] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.0000 0.5000 0.7500 1 Re Re3 2 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm004689525

Na3Hf3PdSe8

data_[Na6Hf6Pd2Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7161] _cell_length_b [7.4681] _cell_length_c [8.4602] _cell_angle_alpha [90.0000] _cell_angle_beta [123.3732] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Hf3PdSe8] _chemical_formula_sum '[Na6 Hf6 Pd2 Se16]' _cell_volume [723.7075] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.5000 1 Na Na1 2 0.0000 0.0000 0.5000 1 Hf Hf2 4 0.2500 0.2500 0.0000 1 Hf Hf3 2 0.0000 0.5000 0.0000 1 Pd Pd4 2 0.0000 0.0000 0.0000 1 Se Se5 8 0.0115 0.2357 0.7954 1 Se Se6 4 0.2173 0.5000 0.7532 1 Se Se7 4 0.2388 0.5000 0.2224 1 ]

ALEX_PBE

agm005975285

Sr3AcSb3

data_[Sr12Ac4Sb12] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.0670] _cell_length_b [10.0670] _cell_length_c [10.0670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Sr3AcSb3] _chemical_formula_sum '[Sr12 Ac4 Sb12]' _cell_volume [1020.2288] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0669 0.5669 0.9331 1 Sr Sr1 4 0.1773 0.8227 0.3227 1 Sr Sr2 4 0.1808 0.1808 0.1808 1 Ac Ac3 4 0.0687 0.4313 0.5687 1 Sb Sb4 12 0.0005 0.2481 0.8711 1 ]

QE_TB

JQE-736047

RhCl2

data_[Rh1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0319] _cell_length_b [4.0319] _cell_length_c [3.4775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [RhCl2] _chemical_formula_sum '[Rh1 Cl2]' _cell_volume [56.5308] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.5000 0.5000 0.0000 1 Cl Cl1 2 0.0000 0.5000 0.2184 1 ]

OQMD

1232718

Dy2Ni

data_[Dy4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.4226] _cell_length_b [6.4226] _cell_length_c [3.9714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Dy2Ni] _chemical_formula_sum '[Dy4 Ni2]' _cell_volume [163.8201] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2004 0.7996 0.5000 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004052014

Ca2BeCd

data_[Ca6Be3Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4417] _cell_length_b [4.4417] _cell_length_c [20.6318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ca2BeCd] _chemical_formula_sum '[Ca6 Be3 Cd3]' _cell_volume [352.5115] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.7862 1 Ca Ca1 3 0.0000 0.0000 0.9642 1 Be Be2 3 0.0000 0.0000 0.2074 1 Cd Cd3 3 0.0000 0.0000 0.5422 1 ]

ALEX_PBE

agm006082597

La(Nd2Te3)2

data_[La4Nd16Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4353] _cell_length_b [14.7112] _cell_length_c [22.8711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La(Nd2Te3)2] _chemical_formula_sum '[La4 Nd16 Te24]' _cell_volume [1492.3061] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1574 0.7500 1 Nd Nd1 8 0.0000 0.0877 0.1256 1 Nd Nd2 8 0.0000 0.3565 0.0367 1 Te Te3 8 0.0000 0.2672 0.5939 1 Te Te4 8 0.0000 0.4459 0.1662 1 Te Te5 4 0.0000 0.0000 0.0000 1 Te Te6 4 0.0000 0.1835 0.2500 1 ]

ALEX_PBE

agm004998736

DyYHoEr2

data_[Dy4Y4Ho4Er8] 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 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.2944] _cell_length_b [11.3700] _cell_length_c [7.1700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DyYHoEr2] _chemical_formula_sum '[Dy4 Y4 Ho4 Er8]' _cell_volume [676.1848] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2175 0.2500 1 Y Y1 4 0.0000 0.2298 0.7500 1 Ho Ho2 4 0.0000 0.4892 0.2500 1 Er Er3 8 0.1903 0.0000 0.0000 1 ]

OQMD

383619

Yb2NpGa

data_[Yb8Np4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Np 1.3600 1.7500 1.0000 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4218] _cell_length_b [7.4218] _cell_length_c [7.4218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Yb2NpGa] _chemical_formula_sum '[Yb8 Np4 Ga4]' _cell_volume [408.8126] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 8 0.2500 0.2500 0.2500 1 Np Np1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004894749

PmMn(H4Ir)2

data_[Pm3Mn3H24Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6758] _cell_length_b [4.6758] _cell_length_c [15.7973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmMn(H4Ir)2] _chemical_formula_sum '[Pm3 Mn3 H24 Ir6]' _cell_volume [299.1099] _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 [ Pm Pm0 3 -0.0000 -0.0000 0.5000 1 Mn Mn1 3 0.0000 0.0000 0.0000 1 H H2 18 0.0492 0.5246 0.5788 1 H H3 6 0.0000 0.0000 0.1822 1 Ir Ir4 6 0.0000 0.0000 0.2864 1 ]

ALEX_PBE

agm005548001

Mg7Rh

data_[Mg21Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8020] _cell_length_b [4.8020] _cell_length_c [23.8884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mg7Rh] _chemical_formula_sum '[Mg21 Rh3]' _cell_volume [477.0526] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 6 0.0000 0.0000 0.1156 1 Mg Mg1 6 0.0000 0.0000 0.2508 1 Mg Mg2 6 0.0000 0.0000 0.3683 1 Mg Mg3 3 -0.0000 -0.0000 0.5000 1 Rh Rh4 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005782752

Dy2CdAu6

data_[Dy4Cd2Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2181] _cell_length_b [15.8338] _cell_length_c [5.2012] _cell_angle_alpha [90.0000] _cell_angle_beta [119.8600] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy2CdAu6] _chemical_formula_sum '[Dy4 Cd2 Au12]' _cell_volume [372.6883] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1602 0.0000 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 Au Au2 8 0.1644 0.3294 0.3265 1 Au Au3 4 0.1546 0.5000 0.8219 1 ]

OQMD

1567193

TbDySn4

data_[Tb2Dy2Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3482] _cell_length_b [4.4294] _cell_length_c [16.3766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TbDySn4] _chemical_formula_sum '[Tb2 Dy2 Sn8]' _cell_volume [315.4167] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 0.4016 1 Dy Dy1 2 0.0000 0.0000 0.5986 1 Sn Sn2 2 0.0000 0.0000 0.2481 1 Sn Sn3 2 0.0000 0.0000 0.9365 1 Sn Sn4 2 0.5000 0.0000 0.0639 1 Sn Sn5 2 0.5000 0.0000 0.7513 1 ]

ALEX_PBE

agm003721052

ErSn3Pd

data_[Er4Sn12Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [5.1564] _cell_length_b [16.0366] _cell_length_c [6.1165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [ErSn3Pd] _chemical_formula_sum '[Er4 Sn12 Pd4]' _cell_volume [505.7817] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2847 0.8609 1 Sn Sn1 4 0.2500 0.0857 0.0823 1 Sn Sn2 4 0.2500 0.3223 0.3729 1 Sn Sn3 4 0.2500 0.4612 0.0348 1 Pd Pd4 4 0.2500 0.1424 0.5283 1 ]

OQMD

480977

Th2SiOs

data_[Th8Si4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1953] _cell_length_b [7.1953] _cell_length_c [7.1953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Th2SiOs] _chemical_formula_sum '[Th8 Si4 Os4]' _cell_volume [372.5219] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001531228

Be2NbSnW

data_[Be2Nb1Sn1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4628] _cell_length_b [4.4628] _cell_length_c [4.8504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2NbSnW] _chemical_formula_sum '[Be2 Nb1 Sn1 W1]' _cell_volume [96.6022] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.0000 0.0000 0.5000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 W W3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004655515

LaNd3(Dy3Er)2

data_[La2Nd6Dy12Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2209] _cell_length_b [10.7715] _cell_length_c [11.8810] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0194] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaNd3(Dy3Er)2] _chemical_formula_sum '[La2 Nd6 Dy12 Er4]' _cell_volume [783.9777] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.1670 0.5000 1 Nd Nd2 2 0.0000 0.5000 0.5000 1 Dy Dy3 8 0.2493 0.3326 0.7517 1 Dy Dy4 4 0.2484 0.5000 0.2485 1 Er Er5 4 0.0000 0.3333 0.0000 1 ]

ALEX_PBE

agm005765270

Y3TeP2

data_[Y12Te4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.2762] _cell_length_b [11.4793] _cell_length_c [8.2428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Y3TeP2] _chemical_formula_sum '[Y12 Te4 P8]' _cell_volume [688.4868] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2326 0.0000 0.5000 1 Y Y1 4 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.2500 0.5839 1 P P3 8 0.0000 0.0634 0.2159 1 ]

ALEX_SCAN

agm002987439

Li2CaTl2

data_[Li4Ca2Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.2642] _cell_length_b [8.2642] _cell_length_c [3.4693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Li2CaTl2] _chemical_formula_sum '[Li4 Ca2 Tl4]' _cell_volume [236.9467] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1623 0.6623 0.5000 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.1332 0.3668 0.0000 1 ]

ALEX_PBE

agm002961293

Be2Cu2Ni

data_[Be4Cu4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.1935] _cell_length_b [6.1935] _cell_length_c [2.6053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be2Cu2Ni] _chemical_formula_sum '[Be4 Cu4 Ni2]' _cell_volume [99.9369] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.1345 0.3655 0.0000 1 Cu Cu1 4 0.1615 0.6615 0.5000 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003136560

La3BiRu

data_[La12Bi4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.8485] _cell_length_b [7.2115] _cell_length_c [10.4189] _cell_angle_alpha [90.0000] _cell_angle_beta [114.9392] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [La3BiRu] _chemical_formula_sum '[La12 Bi4 Ru4]' _cell_volume [670.9799] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0861 0.5578 0.8663 1 La La1 4 0.1891 0.0870 0.0374 1 La La2 4 0.3767 0.6699 0.2869 1 Bi Bi3 4 0.3983 0.2102 0.3758 1 Ru Ru4 4 0.0886 0.7490 0.1257 1 ]

ALEX_PBE

agm005920463

CaZn9Co2

data_[Ca4Zn36Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [10.3886] _cell_length_b [10.3886] _cell_length_c [6.8253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CaZn9Co2] _chemical_formula_sum '[Ca4 Zn36 Co8]' _cell_volume [736.6018] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Zn Zn1 32 0.1217 0.2046 0.8152 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Co Co3 8 0.0000 0.2500 0.1250 1 ]

ALEX_PBE

agm002000074

NbSn2Mo

data_[Nb3Sn6Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0825] _cell_length_b [3.0825] _cell_length_c [30.8030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbSn2Mo] _chemical_formula_sum '[Nb3 Sn6 Mo3]' _cell_volume [253.4792] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 3 0.0000 0.0000 0.0000 1 Sn Sn1 6 0.0000 0.0000 0.0934 1 Mo Mo2 3 -0.0000 -0.0000 0.5000 1 ]

OQMD

1114118

LuMnOs2

data_[Lu4Mn4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mn 1.5500 1.4000 0.6483 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3396] _cell_length_b [6.3396] _cell_length_c [6.3396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuMnOs2] _chemical_formula_sum '[Lu4 Mn4 Os8]' _cell_volume [254.7866] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm005658370

Ac2(NiAu)5

data_[Ac2Ni5Au5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.3006] _cell_length_b [5.3873] _cell_length_c [9.6997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ac2(NiAu)5] _chemical_formula_sum '[Ac2 Ni5 Au5]' _cell_volume [224.7299] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Ac Ac1 1 0.0000 0.5000 0.5000 1 Ni Ni2 4 0.5000 0.2469 0.2592 1 Ni Ni3 1 0.5000 0.0000 0.5000 1 Au Au4 2 0.0000 0.0000 0.3327 1 Au Au5 2 0.0000 0.5000 0.1833 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]

QE_TB

JQE-726910

ReBr

data_[Re2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [2.6840] _cell_length_b [2.6840] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ReBr] _chemical_formula_sum '[Re2 Br2]' _cell_volume [60.9919] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.5000 0.0941 1 Br Br1 2 0.0000 0.5000 0.6900 1 ]

ALEX_PBE

agm002995775

Ba2Sr2Mg

data_[Ba4Sr4Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.0719] _cell_length_b [9.0719] _cell_length_c [6.6223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba2Sr2Mg] _chemical_formula_sum '[Ba4 Sr4 Mg2]' _cell_volume [545.0082] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1720 0.6720 0.5000 1 Sr Sr1 4 0.1512 0.3488 0.0000 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 ]

OQMD

509431

RbEu2Cu

data_[Rb4Eu8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Eu 1.2000 1.8500 1.1985 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0862] _cell_length_b [8.0862] _cell_length_c [8.0862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbEu2Cu] _chemical_formula_sum '[Rb4 Eu8 Cu4]' _cell_volume [528.7380] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Eu Eu1 8 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001509746

KNaTcS2

data_[K1Na1Tc1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Tc 1.9000 1.3500 0.7417 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6836] _cell_length_b [4.6836] _cell_length_c [5.7901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNaTcS2] _chemical_formula_sum '[K1 Na1 Tc1 S2]' _cell_volume [127.0104] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Na Na1 1 0.5000 0.5000 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 S S3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005875355

Er3MnPt12

data_[Er3Mn1Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0684] _cell_length_b [4.0684] _cell_length_c [16.1779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er3MnPt12] _chemical_formula_sum '[Er3 Mn1 Pt12]' _cell_volume [267.7791] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.2454 1 Er Er1 1 0.0000 0.0000 0.5000 1 Mn Mn2 1 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.5000 0.1162 1 Pt Pt4 4 0.0000 0.5000 0.3724 1 Pt Pt5 2 0.5000 0.5000 0.2441 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 Pt Pt7 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001551725

CdFe2SnPb

data_[Cd1Fe2Sn1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7901] _cell_length_b [4.7901] _cell_length_c [5.7259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdFe2SnPb] _chemical_formula_sum '[Cd1 Fe2 Sn1 Pb1]' _cell_volume [131.3815] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003874121

SrInSe2

data_[Sr2In2Se4] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.8859] _cell_length_b [5.8057] _cell_length_c [7.6274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SrInSe2] _chemical_formula_sum '[Sr2 In2 Se4]' _cell_volume [216.3606] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 2 0.0000 0.5000 0.5000 1 Se Se2 4 0.0000 0.0000 0.2239 1 ]

ALEX_PBE

agm005930637

Li3CaCd4

data_[Li9Ca3Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8471] _cell_length_b [4.8471] _cell_length_c [25.4164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3CaCd4] _chemical_formula_sum '[Li9 Ca3 Cd12]' _cell_volume [517.1316] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.2447 1 Li Li1 3 -0.0000 -0.0000 0.5000 1 Ca Ca2 3 0.0000 0.0000 0.0000 1 Cd Cd3 6 0.0000 0.0000 0.1299 1 Cd Cd4 6 0.0000 0.0000 0.3934 1 ]

ALEX_PBE

agm004532498

Ba2ZnGa4Pd3

data_[Ba2Zn1Ga4Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5337] _cell_length_b [4.5337] _cell_length_c [10.7124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2ZnGa4Pd3] _chemical_formula_sum '[Ba2 Zn1 Ga4 Pd3]' _cell_volume [220.1831] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7489 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.3777 1 Ga Ga3 1 0.0000 0.0000 0.0000 1 Ga Ga4 1 0.5000 0.5000 0.0000 1 Pd Pd5 2 0.0000 0.5000 0.1235 1 Pd Pd6 1 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm002320644

CeSnPt2

data_[Ce2Sn2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.6432] _cell_length_b [4.1843] _cell_length_c [7.0461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [CeSnPt2] _chemical_formula_sum '[Ce2 Sn2 Pt4]' _cell_volume [166.3794] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.2500 0.0000 0.7452 1 Sn Sn1 2 0.2500 0.5000 0.1062 1 Pt Pt2 2 0.0000 0.5000 0.5000 1 Pt Pt3 2 0.2500 0.0000 0.3283 1 ]

ALEX_PBE

agm004002098

TlRhSe2

data_[Tl2Rh2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6593] _cell_length_b [7.7154] _cell_length_c [3.8211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TlRhSe2] _chemical_formula_sum '[Tl2 Rh2 Se4]' _cell_volume [166.8429] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.5000 1 Rh Rh1 2 0.0000 0.0000 0.5000 1 Se Se2 4 0.2500 0.2500 0.0000 1 ]

ALEX_PBE

agm003309630

Ce2Co2Si3

data_[Ce4Co4Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.3973] _cell_length_b [3.8911] _cell_length_c [6.7091] _cell_angle_alpha [90.0000] _cell_angle_beta [121.0003] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Co2Si3] _chemical_formula_sum '[Ce4 Co4 Si6]' _cell_volume [232.6580] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1362 0.0000 0.2686 1 Co Co1 4 0.1273 0.0000 0.7152 1 Si Si2 4 0.1480 0.5000 0.9343 1 Si Si3 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm004673055

Rb3Ta2MnO9

data_[Rb3Ta2Mn1O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7001] _cell_length_b [5.7001] _cell_length_c [6.9812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb3Ta2MnO9] _chemical_formula_sum '[Rb3 Ta2 Mn1 O9]' _cell_volume [196.4417] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.6655 1 Rb Rb1 1 0.0000 0.0000 0.0000 1 Ta Ta2 2 0.3333 0.6667 0.1749 1 Mn Mn3 1 0.0000 0.0000 0.5000 1 O O4 6 0.1650 0.3300 0.3356 1 O O5 3 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm004587982

Li2Mg(AgCl3)2

data_[Li4Mg2Ag4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5360] _cell_length_b [11.1372] _cell_length_c [6.7564] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3937] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Mg(AgCl3)2] _chemical_formula_sum '[Li4 Mg2 Ag4 Cl12]' _cell_volume [480.3514] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3334 0.5000 1 Mg Mg1 2 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.1431 0.0000 1 Cl Cl3 8 0.2014 0.1660 0.7174 1 Cl Cl4 4 0.2225 0.5000 0.7033 1 ]

ALEX_PBE

agm004266274

K2SbPb

data_[K4Sb2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8120] _cell_length_b [3.4961] _cell_length_c [6.8698] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8017] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2SbPb] _chemical_formula_sum '[K4 Sb2 Pb2]' _cell_volume [281.6996] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2438 0.0000 0.2352 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005067563

LiFeCuCl5

data_[Li4Fe4Cu4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.4007] _cell_length_b [9.2315] _cell_length_c [9.4085] _cell_angle_alpha [90.0000] _cell_angle_beta [116.7006] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiFeCuCl5] _chemical_formula_sum '[Li4 Fe4 Cu4 Cl20]' _cell_volume [884.6109] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.3448 0.2500 1 Cu Cu2 4 0.0000 0.3603 0.7500 1 Cl Cl3 8 0.1135 0.2087 0.1630 1 Cl Cl4 8 0.1449 0.4926 0.4380 1 Cl Cl5 4 0.0000 0.1231 0.7500 1 ]

ALEX_PBE

agm001180140

DyPuMo4

data_[Dy4Pu4Mo16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7651] _cell_length_b [7.7651] _cell_length_c [7.7651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyPuMo4] _chemical_formula_sum '[Dy4 Pu4 Mo16]' _cell_volume [468.2090] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.7500 1 Pu Pu1 4 0.0000 0.0000 0.5000 1 Mo Mo2 16 0.1252 0.1252 0.1252 1 ]

ALEX_PBE

agm003411924

Pu2Si3Ni

data_[Pu2Si3Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9920] _cell_length_b [4.0150] _cell_length_c [6.9414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Pu2Si3Ni] _chemical_formula_sum '[Pu2 Si3 Ni1]' _cell_volume [111.2573] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.5000 1 Pu Pu1 1 0.0000 0.5000 0.0020 1 Si Si2 1 0.5000 0.0000 0.1759 1 Si Si3 1 0.5000 0.0000 0.8373 1 Si Si4 1 0.5000 0.5000 0.6557 1 Ni Ni5 1 0.5000 0.5000 0.3292 1 ]

OQMD

842779

DyLuMg

data_[Dy4Lu4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3282] _cell_length_b [7.3282] _cell_length_c [7.3282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyLuMg] _chemical_formula_sum '[Dy4 Lu4 Mg4]' _cell_volume [393.5350] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.7500 1 Lu Lu1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004320556

Si2TeIr

data_[Si2Te1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8373] _cell_length_b [3.8373] _cell_length_c [4.8789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Si2TeIr] _chemical_formula_sum '[Si2 Te1 Ir1]' _cell_volume [71.8405] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.0000 0.5000 0.0000 1 Te Te1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm001715526

ReTeMoI2

data_[Re1Te1Mo1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4695] _cell_length_b [5.4695] _cell_length_c [5.1852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ReTeMoI2] _chemical_formula_sum '[Re1 Te1 Mo1 I2]' _cell_volume [155.1198] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.5000 1 Te Te1 1 0.5000 0.5000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.0000 1 I I3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005826848

Y3IrRh

data_[Y24Ir8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.1953] _cell_length_b [8.5180] _cell_length_c [6.5325] _cell_angle_alpha [90.0000] _cell_angle_beta [110.9175] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Y3IrRh] _chemical_formula_sum '[Y24 Ir8 Rh8]' _cell_volume [945.7281] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.0483 0.2445 0.0473 1 Y Y1 8 0.1450 0.3944 0.6809 1 Y Y2 8 0.1854 0.0385 0.4448 1 Ir Ir3 8 0.2137 0.2990 0.1618 1 Rh Rh4 4 0.0000 0.0030 0.2500 1 Rh Rh5 4 0.0000 0.4998 0.2500 1 ]

ALEX_PBE

agm005402561

Pm(InAu)3

data_[Pm2In6Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.4893] _cell_length_b [7.4893] _cell_length_c [7.4893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Pm(InAu)3] _chemical_formula_sum '[Pm2 In6 Au6]' _cell_volume [420.0758] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 In In1 6 0.0000 0.2500 0.5000 1 Au Au2 6 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm003790173

Ta2SbTe

data_[Ta6Sb3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2796] _cell_length_b [3.2796] _cell_length_c [26.5632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ta2SbTe] _chemical_formula_sum '[Ta6 Sb3 Te3]' _cell_volume [247.4275] _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 [ Ta Ta0 6 0.0000 0.0000 0.2514 1 Sb Sb1 3 0.0000 0.0000 0.5000 1 Te Te2 3 -0.0000 -0.0000 0.0000 1 ]

ALEX_PBE

agm001516257

LiBeCoMo2

data_[Li1Be1Co1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2010] _cell_length_b [4.2010] _cell_length_c [3.7550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiBeCoMo2] _chemical_formula_sum '[Li1 Be1 Co1 Mo2]' _cell_volume [66.2708] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0000 1 Be Be1 1 0.0000 0.0000 0.5000 1 Co Co2 1 0.5000 0.5000 0.5000 1 Mo Mo3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm001271213

NdScN

data_[Nd1Sc1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3975] _cell_length_b [3.3975] _cell_length_c [6.1180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [NdScN] _chemical_formula_sum '[Nd1 Sc1 N1]' _cell_volume [61.1586] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.6667 0.3333 0.5675 1 Sc Sc1 1 0.0000 0.0000 0.1366 1 N N2 1 0.3333 0.6667 0.2960 1 ]

ALEX_SCAN

agm003221203

Li2(NiO2)5

data_[Li4Ni10O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.9274] _cell_length_b [13.8778] _cell_length_c [5.1039] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6827] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2(NiO2)5] _chemical_formula_sum '[Li4 Ni10 O20]' _cell_volume [330.6166] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1105 0.5000 1 Ni Ni1 4 0.0000 0.2029 0.0000 1 Ni Ni2 4 0.0000 0.4029 0.0000 1 Ni Ni3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2124 0.0990 0.2103 1 O O5 8 0.2376 0.3040 0.1958 1 O O6 4 0.2430 0.5000 0.1971 1 ]

ALEX_PBE

agm001149402

Ac2MgBe

data_[Ac2Mg1Be1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8598] _cell_length_b [3.8598] _cell_length_c [8.2022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac2MgBe] _chemical_formula_sum '[Ac2 Mg1 Be1]' _cell_volume [122.1992] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2160 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Be Be2 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm003357026

Nd2Dy8Er3

data_[Nd4Dy16Er6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.5992] _cell_length_b [20.6996] _cell_length_c [5.5297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nd2Dy8Er3] _chemical_formula_sum '[Nd4 Dy16 Er6]' _cell_volume [869.8334] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2406 0.0000 1 Dy Dy1 8 0.2122 0.3943 0.0000 1 Dy Dy2 4 0.0000 0.1283 0.5000 1 Dy Dy3 4 0.0000 0.3383 0.5000 1 Er Er4 4 0.2141 0.5000 0.5000 1 Er Er5 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001080575

SnHg2F4

data_[Sn2Hg4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2375] _cell_length_b [4.2375] _cell_length_c [19.2643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SnHg2F4] _chemical_formula_sum '[Sn2 Hg4 F8]' _cell_volume [345.9101] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.2460 1 F F2 4 0.0000 0.0000 0.1027 1 F F3 4 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm006080829

Sm12Co5Sn

data_[Sm24Co10Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.6432] _cell_length_b [9.7029] _cell_length_c [10.0228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm12Co5Sn] _chemical_formula_sum '[Sm24 Co10 Sn2]' _cell_volume [937.8104] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.3089 0.2016 1 Sm Sm1 8 0.1937 0.0000 0.1859 1 Sm Sm2 8 0.2024 0.1867 0.5000 1 Co Co3 4 0.0000 0.0000 0.3884 1 Co Co4 4 0.0000 0.1191 0.0000 1 Co Co5 2 0.0000 0.5000 0.0000 1 Sn Sn6 2 0.0000 0.5000 0.5000 1 ]

OQMD

1592378

FePd2

data_[Fe8Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.2579] _cell_length_b [7.2579] _cell_length_c [7.2579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [FePd2] _chemical_formula_sum '[Fe8 Pd16]' _cell_volume [382.3267] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.0000 0.0000 0.5000 1 Pd Pd1 16 0.1250 0.1250 0.1250 1 ]

OQMD

1522665

Er2Si3Mo2

data_[Er4Si6Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.9168] _cell_length_b [3.8020] _cell_length_c [4.7835] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5708] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er2Si3Mo2] _chemical_formula_sum '[Er4 Si6 Mo4]' _cell_volume [262.5665] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0938 0.5000 0.2275 1 Si Si1 4 0.2376 0.0000 0.3261 1 Si Si2 2 0.0000 0.0000 0.5000 1 Mo Mo3 4 0.1680 0.0000 0.7855 1 ]

ALEX_PBE

agm006071772

Ac12TbSm5

data_[Ac24Tb2Sm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7453] _cell_length_b [11.6869] _cell_length_c [18.9279] _cell_angle_alpha [90.0000] _cell_angle_beta [96.7724] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac12TbSm5] _chemical_formula_sum '[Ac24 Tb2 Sm10]' _cell_volume [1481.7067] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.1131 0.3333 0.3381 1 Ac Ac1 8 0.2195 0.1663 0.1616 1 Ac Ac2 4 0.1131 0.0000 0.3380 1 Ac Ac3 4 0.2207 0.5000 0.1616 1 Tb Tb4 2 0.0000 0.0000 0.0000 1 Sm Sm5 4 0.0000 0.1668 0.5000 1 Sm Sm6 4 0.0000 0.3334 0.0000 1 Sm Sm7 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm002650391

YCCl2

data_[Y4C4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7108] _cell_length_b [6.7108] _cell_length_c [6.7108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YCCl2] _chemical_formula_sum '[Y4 C4 Cl8]' _cell_volume [302.2234] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 C C1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm003993291

K2LaCd

data_[K4La2Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.7226] _cell_length_b [6.9271] _cell_length_c [14.3375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [K2LaCd] _chemical_formula_sum '[K4 La2 Cd2]' _cell_volume [369.7174] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2498 1 K K1 2 0.0000 0.5000 0.0462 1 La La2 2 0.0000 0.5000 0.4426 1 Cd Cd3 2 0.0000 0.0000 0.7614 1 ]

ALEX_PBE

agm001452368

YTiNi2As

data_[Y1Ti1Ni2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5943] _cell_length_b [4.5943] _cell_length_c [5.2329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YTiNi2As] _chemical_formula_sum '[Y1 Ti1 Ni2 As1]' _cell_volume [110.4555] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 As As3 1 0.0000 0.0000 0.5000 1 ]

JARVIS-DFT

JVASP-69196

KBa2Ni

data_[K4Ba8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3606] _cell_length_b [8.3606] _cell_length_c [8.3606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KBa2Ni] _chemical_formula_sum '[K4 Ba8 Ni4]' _cell_volume [584.4026] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ba Ba1 8 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001748476

BeAgNO2

data_[Be1Ag1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4820] _cell_length_b [3.4820] _cell_length_c [3.8167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeAgNO2] _chemical_formula_sum '[Be1 Ag1 N1 O2]' _cell_volume [46.2755] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]

QE_TB

JQE-644509

NaTiS3

data_[Na1Ti1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8839] _cell_length_b [3.8839] _cell_length_c [3.8839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaTiS3] _chemical_formula_sum '[Na1 Ti1 S3]' _cell_volume [58.5888] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 S S2 3 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm003027360

Y2NbSb2

data_[Y4Nb2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5314] _cell_length_b [7.5314] _cell_length_c [4.3989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2NbSb2] _chemical_formula_sum '[Y4 Nb2 Sb4]' _cell_volume [249.5145] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1680 0.6680 0.5000 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.1428 0.3572 0.0000 1 ]

ALEX_PBE

agm001952560

CsGa2Pd

data_[Cs3Ga6Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4142] _cell_length_b [4.4142] _cell_length_c [20.3984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CsGa2Pd] _chemical_formula_sum '[Cs3 Ga6 Pd3]' _cell_volume [344.2170] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.0000 1 Ga Ga1 6 0.0000 0.0000 0.1901 1 Pd Pd2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm005922454

Fe2CoAs8

data_[Fe2Co1As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.5474] _cell_length_b [5.9790] _cell_length_c [7.9013] _cell_angle_alpha [106.0322] _cell_angle_beta [91.3100] _cell_angle_gamma [102.4377] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Fe2CoAs8] _chemical_formula_sum '[Fe2 Co1 As8]' _cell_volume [200.8513] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.1278 0.5199 0.7682 1 Co Co1 1 0.0000 0.0000 0.0000 1 As As2 2 0.0134 0.7307 0.5424 1 As As3 2 0.2140 0.7048 0.0740 1 As As4 2 0.2582 0.1558 0.7817 1 As As5 2 0.3326 0.3037 0.2284 1 ]

OQMD

1280713

CdCoSiO4

data_[Cd4Co4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.8682] _cell_length_b [6.2844] _cell_length_c [4.8508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CdCoSiO4] _chemical_formula_sum '[Cd4 Co4 Si4 O16]' _cell_volume [331.3071] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.2250 0.2500 0.9750 1 Co Co1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.0827 0.7500 0.9158 1 O O3 8 0.1507 0.5407 0.7761 1 O O4 4 0.0538 0.2500 0.2418 1 O O5 4 0.0781 0.7500 0.2522 1 ]

ALEX_PBE

agm005170641

SmBe2SnPd5

data_[Sm1Be2Sn1Pd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4105] _cell_length_b [4.4105] _cell_length_c [7.5635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmBe2SnPd5] _chemical_formula_sum '[Sm1 Be2 Sn1 Pd5]' _cell_volume [147.1277] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.5000 1 Be Be1 2 0.5000 0.5000 0.1723 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.5000 0.2254 1 Pd Pd4 1 0.5000 0.5000 0.5000 1 ]

OQMD

1437664

BiSbTe

data_[Bi4Sb4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4226] _cell_length_b [4.3357] _cell_length_c [10.9451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BiSbTe] _chemical_formula_sum '[Bi4 Sb4 Te4]' _cell_volume [399.6927] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 4 0.1350 0.2500 0.2141 1 Sb Sb1 4 0.1146 0.2500 0.4904 1 Te Te2 4 0.1028 0.2500 0.8505 1 ]

ALEX_PBE

agm001787031

CsCdAsSe2

data_[Cs1Cd1As1Se2] 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 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5147] _cell_length_b [5.5147] _cell_length_c [5.2919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCdAsSe2] _chemical_formula_sum '[Cs1 Cd1 As1 Se2]' _cell_volume [160.9356] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm004261471

YInP2

data_[Y2In2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.4749] _cell_length_b [6.8078] _cell_length_c [3.6414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [YInP2] _chemical_formula_sum '[Y2 In2 P4]' _cell_volume [160.5145] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 1 In In1 2 0.0000 0.0000 0.0000 1 P P2 4 0.2500 0.2500 0.5000 1 ]

ALEX_PBE

agm003975108

Ni2HgRu

data_[Ni2Hg1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9555] _cell_length_b [2.9555] _cell_length_c [6.5097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ni2HgRu] _chemical_formula_sum '[Ni2 Hg1 Ru1]' _cell_volume [56.8620] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.2431 1 Ni Ni1 1 0.5000 0.5000 0.0429 1 Hg Hg2 1 0.0000 0.0000 0.7664 1 Ru Ru3 1 0.5000 0.5000 0.4476 1 ]

ALEX_PBE

agm003619918

AcReSi2

data_[Ac4Re4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2948] _cell_length_b [4.3729] _cell_length_c [10.5908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [AcReSi2] _chemical_formula_sum '[Ac4 Re4 Si8]' _cell_volume [337.8384] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1513 0.2500 0.8790 1 Re Re1 4 0.0103 0.7500 0.6109 1 Si Si2 4 0.1679 0.2500 0.1962 1 Si Si3 4 0.1686 0.2500 0.5828 1 ]