c-bone/alldb_clean · Datasets at Hugging Face

Database stringclasses 6 values	Material ID stringlengths 4 12	Reduced Formula stringlengths 1 25	CIF stringlengths 759 8.78k
ALEX_PBE	agm005622537	Rb2AgAu	data_[Rb4Ag2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.7553] _cell_length_b [4.9698] _cell_length_c [9.7915] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1125] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Rb2AgAu] _chemical_formula_sum '[Rb4 Ag2 Au2]' _cell_volume [312.4353] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2202 0.7500 0.9291 1 Rb Rb1 2 0.2897 0.2500 0.5720 1 Ag Ag2 2 0.1627 0.7500 0.2761 1 Au Au3 2 0.3382 0.2500 0.2189 1 ]
ALEX_PBE	agm002395536	Al3CdIr	data_[Al3Cd1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7781] _cell_length_b [4.7781] _cell_length_c [4.7781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Al3CdIr] _chemical_formula_sum '[Al3 Cd1 Ir1]' _cell_volume [109.0859] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 3 0.0000 0.5000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002537612	K3CaN	data_[K3Ca1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8531] _cell_length_b [5.8531] _cell_length_c [5.8531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [K3CaN] _chemical_formula_sum '[K3 Ca1 N1]' _cell_volume [200.5169] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.0000 0.5000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002366308	Ba2YHgO6	data_[Ba8Y4Hg4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6521] _cell_length_b [8.6521] _cell_length_c [8.6521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2YHgO6] _chemical_formula_sum '[Ba8 Y4 Hg4 O24]' _cell_volume [647.6867] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2544 1 ]
ALEX_PBE	agm003609957	CaPrGe	data_[Ca2Pr2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.2907] _cell_length_b [5.0780] _cell_length_c [8.1648] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2140] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CaPrGe] _chemical_formula_sum '[Ca2 Pr2 Ge2]' _cell_volume [171.6596] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.4304 0.2500 0.3697 1 Pr Pr1 2 0.2764 0.7500 0.0515 1 Ge Ge2 2 0.0929 0.2500 0.6868 1 ]
ALEX_PBE	agm004464960	LiN	data_[Li8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.0869] _cell_length_b [4.2323] _cell_length_c [6.5431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiN] _chemical_formula_sum '[Li8 N8]' _cell_volume [140.8693] _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 [ Li Li0 4 0.0647 0.2500 0.3474 1 Li Li1 4 0.1263 0.2500 0.9283 1 N N2 8 0.2404 0.0996 0.6396 1 ]
OQMD	823069	TlVNiMo	data_[Tl4V4Ni4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3014] _cell_length_b [6.3014] _cell_length_c [6.3014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlVNiMo] _chemical_formula_sum '[Tl4 V4 Ni4 Mo4]' _cell_volume [250.2175] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 V V1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Mo Mo3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm003939559	BeAs2Rh	data_[Be3As6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1326] _cell_length_b [3.1326] _cell_length_c [21.0022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeAs2Rh] _chemical_formula_sum '[Be3 As6 Rh3]' _cell_volume [178.4814] _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 [ Be Be0 3 0.0000 0.0000 0.5000 1 As As1 6 0.0000 0.0000 0.2455 1 Rh Rh2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE	agm001810311	Pu2SiSb	data_[Pu2Si1Sb1] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9389] _cell_length_b [3.9389] _cell_length_c [5.9328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pu2SiSb] _chemical_formula_sum '[Pu2 Si1 Sb1]' _cell_volume [92.0480] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.5000 0.5000 0.2331 1 Si Si1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002847598	LiZnCl2	data_[Li4Zn4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8664] _cell_length_b [5.8664] _cell_length_c [11.7358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiZnCl2] _chemical_formula_sum '[Li4 Zn4 Cl8]' _cell_volume [403.8903] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2174 0.2500 0.6250 1 ]
ALEX_PBE	agm001008315	CsCBr	data_[Cs4C4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4022] _cell_length_b [2.9738] _cell_length_c [10.5670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsCBr] _chemical_formula_sum '[Cs4 C4 Br4]' _cell_volume [358.2974] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1259 0.7500 0.2930 1 C C1 4 0.0004 0.2500 0.0009 1 Br Br2 4 0.1438 0.7500 0.6249 1 ]
ALEX_PBE	agm002931651	Mg(PtPb)2	data_[Mg2Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4430] _cell_length_b [4.4430] _cell_length_c [12.3822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg(PtPb)2] _chemical_formula_sum '[Mg2 Pt4 Pb4]' _cell_volume [244.4255] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Pt Pt1 4 0.0000 0.0000 0.3972 1 Pb Pb2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm004949435	PuZn2HO6	data_[Pu2Zn4H2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.4705] _cell_length_b [5.4814] _cell_length_c [8.9637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [PuZn2HO6] _chemical_formula_sum '[Pu2 Zn4 H2 O12]' _cell_volume [219.6513] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.5000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.3268 1 H H2 2 0.0000 0.5000 0.0000 1 O O3 8 0.2366 0.3544 0.3430 1 O O4 4 0.2346 0.3707 0.0000 1 ]
ALEX_PBE	agm001301798	NdLuIrPt	data_[Nd4Lu4Ir4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Lu 1.2700 1.7500 1.0010 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9757] _cell_length_b [6.9757] _cell_length_c [6.9757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdLuIrPt] _chemical_formula_sum '[Nd4 Lu4 Ir4 Pt4]' _cell_volume [339.4413] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Lu Lu1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm003703805	LaPm12Nd7	data_[La3Pm36Nd21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.3741] _cell_length_b [12.3741] _cell_length_c [16.0810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [LaPm12Nd7] _chemical_formula_sum '[La3 Pm36 Nd21]' _cell_volume [2132.3988] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Pm Pm1 18 0.0214 0.4446 0.2204 1 Pm Pm2 18 0.0539 0.1875 0.2948 1 Nd Nd3 18 0.0516 0.5896 0.5822 1 Nd Nd4 3 -0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002844044	KTiPd2	data_[K4Ti4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.5146] _cell_length_b [7.5146] _cell_length_c [6.3877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KTiPd2] _chemical_formula_sum '[K4 Ti4 Pd8]' _cell_volume [360.7066] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.1878 0.2500 0.6250 1 ]
ALEX_PBE	agm006060323	Ca(InSn2)3	data_[Ca2In6Sn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.8503] _cell_length_b [4.7705] _cell_length_c [10.8654] _cell_angle_alpha [90.0000] _cell_angle_beta [96.4602] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ca(InSn2)3] _chemical_formula_sum '[Ca2 In6 Sn12]' _cell_volume [558.8368] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0565 0.2500 0.3827 1 In In1 2 0.2528 0.2500 0.9864 1 In In2 2 0.3549 0.7500 0.8077 1 In In3 2 0.4441 0.2500 0.5915 1 Sn Sn4 2 0.0415 0.7500 0.9166 1 Sn Sn5 2 0.1562 0.2500 0.6950 1 Sn Sn6 2 0.1598 0.7500 0.2035 1 Sn Sn7 2 0.2389 0.7500 0.5228 1 Sn Sn8 2 0.3502 0.2500 0.2997 1 Sn Sn9 2 0.4360 0.7500 0.1176 1 ]
ALEX_PBE	agm004721447	La8Zn3SeI4	data_[La24Zn9Se3I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7732] _cell_length_b [8.7732] _cell_length_c [23.5083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8Zn3SeI4] _chemical_formula_sum '[La24 Zn9 Se3 I12]' _cell_volume [1566.9886] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0042 0.5021 0.2386 1 La La1 6 0.0000 0.0000 0.2395 1 Zn Zn2 9 0.0000 0.5000 0.5000 1 Se Se3 3 0.0000 0.0000 0.5000 1 I I4 9 0.0000 0.5000 0.0000 1 I I5 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_SCAN	agm002914893	Ca(HgAu)2	data_[Ca2Hg4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1443] _cell_length_b [4.1443] _cell_length_c [13.1985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(HgAu)2] _chemical_formula_sum '[Ca2 Hg4 Au4]' _cell_volume [226.6846] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.5000 0.2500 1 Au Au2 4 0.0000 0.0000 0.4007 1 ]
ALEX_PBE	agm004572668	Ca2Si2SnAu6	data_[Ca6Si6Sn3Au18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.7552] _cell_length_b [6.7552] _cell_length_c [24.3000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2Si2SnAu6] _chemical_formula_sum '[Ca6 Si6 Sn3 Au18]' _cell_volume [960.3201] _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 6 0.0000 0.0000 0.2089 1 Si Si1 6 0.0000 0.0000 0.4517 1 Sn Sn2 3 0.0000 0.0000 0.0000 1 Au Au3 18 0.0558 0.5279 0.7620 1 ]
ALEX_PBE	agm004426108	ReTe2Se	data_[Re1Te2Se1] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3574] _cell_length_b [4.8958] _cell_length_c [5.0557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ReTe2Se] _chemical_formula_sum '[Re1 Te2 Se1]' _cell_volume [83.1006] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Te Te1 1 0.0000 0.5000 0.5000 1 Te Te2 1 0.5000 0.5000 0.0000 1 Se Se3 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE	agm002730480	Ge2RhS	data_[Ge8Rh4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4350] _cell_length_b [6.4350] _cell_length_c [6.4350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ge2RhS] _chemical_formula_sum '[Ge8 Rh4 S4]' _cell_volume [266.4687] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 8 0.2500 0.2500 0.2500 1 Rh Rh1 4 0.0000 0.0000 0.5000 1 S S2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005547789	ZnCd7	data_[Zn2Cd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4148] _cell_length_b [4.4148] _cell_length_c [17.9279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZnCd7] _chemical_formula_sum '[Zn2 Cd14]' _cell_volume [349.4209] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.0000 0.5000 0.1209 1 Cd Cd2 4 0.0000 0.0000 0.2489 1 Cd Cd3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005067809	PrTlAgI5	data_[Pr4Tl4Ag4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9849] _cell_length_b [13.9197] _cell_length_c [11.5822] _cell_angle_alpha [90.0000] _cell_angle_beta [112.4833] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PrTlAgI5] _chemical_formula_sum '[Pr4 Tl4 Ag4 I20]' _cell_volume [1487.4235] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.3775 0.2500 1 Ag Ag2 4 0.0000 0.3100 0.7500 1 I I3 8 0.1366 0.1958 0.6242 1 I I4 8 0.1798 0.4329 0.9489 1 I I5 4 0.0000 0.0944 0.2500 1 ]
OQMD	1367201	Yb2CuSi3	data_[Yb16Cu8Si24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [8.0539] _cell_length_b [8.4858] _cell_length_c [13.9288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Yb2CuSi3] _chemical_formula_sum '[Yb16 Cu8 Si24]' _cell_volume [951.9436] _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 [ Yb Yb0 8 0.0000 0.2483 0.0000 1 Yb Yb1 8 0.2500 0.2500 0.2500 1 Si Si2 16 0.2479 0.0000 0.5838 1 Si Si3 8 0.0000 0.0000 0.1674 1 Cu Cu4 8 0.0000 0.0000 0.3333 1 ]
ALEX_PBE	agm003912358	BeInSi	data_[Be4In4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.7728] _cell_length_b [4.2832] _cell_length_c [12.8055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [BeInSi] _chemical_formula_sum '[Be4 In4 Si4]' _cell_volume [206.9328] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0194 1 In In1 4 0.0000 0.0000 0.3498 1 Si Si2 4 0.0000 0.0000 0.6308 1 ]
ALEX_PBE	agm004931645	Ac2MnGaPd6	data_[Ac6Mn3Ga3Pd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mn 1.5500 1.4000 0.6483 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 [5.9190] _cell_length_b [5.9190] _cell_length_c [22.2532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2MnGaPd6] _chemical_formula_sum '[Ac6 Mn3 Ga3 Pd18]' _cell_volume [675.1710] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.2772 1 Mn Mn1 3 0.0000 0.0000 0.0000 1 Ga Ga2 3 -0.0000 -0.0000 0.5000 1 Pd Pd3 18 0.0046 0.5023 0.7533 1 ]
ALEX_PBE	agm004263352	CoAsAu2	data_[Co3As3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9732] _cell_length_b [2.9732] _cell_length_c [26.4947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CoAsAu2] _chemical_formula_sum '[Co3 As3 Au6]' _cell_volume [202.8281] _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 [ Co Co0 3 0.0000 0.0000 0.0000 1 As As1 3 -0.0000 -0.0000 0.5000 1 Au Au2 6 0.0000 0.0000 0.2556 1 ]
ALEX_PBE	agm004609689	Th6TlC3S2	data_[Th12Tl2C6S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9497] _cell_length_b [3.8515] _cell_length_c [8.3588] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6515] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th6TlC3S2] _chemical_formula_sum '[Th12 Tl2 C6 S4]' _cell_volume [547.5275] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0105 0.0000 0.7110 1 Th Th1 4 0.1596 0.5000 0.6010 1 Th Th2 4 0.1799 0.5000 0.0594 1 Tl Tl3 2 0.0000 0.5000 0.0000 1 C C4 4 0.1687 0.0000 0.8247 1 C C5 2 0.0000 0.5000 0.5000 1 S S6 4 0.1677 0.0000 0.3328 1 ]
OQMD	1546948	ScIn2AuBr6	data_[Sc4In8Au4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8498] _cell_length_b [10.8498] _cell_length_c [10.8498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScIn2AuBr6] _chemical_formula_sum '[Sc4 In8 Au4 Br24]' _cell_volume [1277.2063] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 In In1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2429 1 ]
ALEX_PBE	agm001231713	CeZn2Cd	data_[Ce1Zn2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7655] _cell_length_b [4.7655] _cell_length_c [3.9229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeZn2Cd] _chemical_formula_sum '[Ce1 Zn2 Cd1]' _cell_volume [89.0904] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm002920064	As2PtF2	data_[As4Pt2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3722] _cell_length_b [3.3722] _cell_length_c [12.5384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [As2PtF2] _chemical_formula_sum '[As4 Pt2 F4]' _cell_volume [142.5835] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.0000 0.0000 0.3816 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm004842945	LaSm2HoSb4	data_[La1Sm2Ho1Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7653] _cell_length_b [4.4916] _cell_length_c [7.7742] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4609] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaSm2HoSb4] _chemical_formula_sum '[La1 Sm2 Ho1 Sb4]' _cell_volume [255.6626] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.5000 0.0000 1 Sm Sm1 1 0.0000 0.0000 0.5000 1 Sm Sm2 1 0.5000 0.5000 0.5000 1 Ho Ho3 1 0.5000 0.0000 0.0000 1 Sb Sb4 2 0.2570 0.5000 0.7520 1 Sb Sb5 2 0.2575 0.0000 0.2529 1 ]
ALEX_PBE	agm004433527	CoPRu2	data_[Co1P1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7905] _cell_length_b [3.5963] _cell_length_c [5.1013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CoPRu2] _chemical_formula_sum '[Co1 P1 Ru2]' _cell_volume [51.1939] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.4744 1 P P1 1 0.5000 0.5000 0.7658 1 Ru Ru2 1 0.0000 0.0000 0.9581 1 Ru Ru3 1 0.5000 0.5000 0.3016 1 ]
ALEX_PBE	agm002252354	AlGaFe	data_[Al2Ga2Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2475] _cell_length_b [4.2475] _cell_length_c [5.1882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [AlGaFe] _chemical_formula_sum '[Al2 Ga2 Fe2]' _cell_volume [81.0604] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.3333 0.6667 0.7500 1 Fe Fe2 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE	agm004002329	Ca2ZrMo	data_[Ca4Zr2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2451] _cell_length_b [4.2451] _cell_length_c [10.6999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2ZrMo] _chemical_formula_sum '[Ca4 Zr2 Mo2]' _cell_volume [192.8255] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.2500 1 Zr Zr1 2 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001920456	ScPaNbW	data_[Sc4Pa4Nb4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8212] _cell_length_b [6.8212] _cell_length_c [6.8212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScPaNbW] _chemical_formula_sum '[Sc4 Pa4 Nb4 W4]' _cell_volume [317.3817] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.2500 0.2500 0.7500 1 W W3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm002118886	TaSiHgO	data_[Ta2Si2Hg2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.8811] _cell_length_b [3.4962] _cell_length_c [15.6527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TaSiHgO] _chemical_formula_sum '[Ta2 Si2 Hg2 O2]' _cell_volume [157.6671] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.5000 0.0000 0.4666 1 Si Si1 2 0.0000 0.0000 0.0558 1 Hg Hg2 2 0.0000 0.0000 0.2227 1 O O3 2 0.0000 0.0000 0.3764 1 ]
OQMD	1442807	WO2	data_[W2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [4.3444] _cell_length_b [4.3444] _cell_length_c [4.3444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [WO2] _chemical_formula_sum '[W2 O4]' _cell_volume [81.9965] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ W W0 2 0.0000 0.0000 0.0000 1 O O1 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm001481780	Sc2NbSiSn	data_[Sc2Nb1Si1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0970] _cell_length_b [5.0970] _cell_length_c [4.8951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2NbSiSn] _chemical_formula_sum '[Sc2 Nb1 Si1 Sn1]' _cell_volume [127.1713] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.0000 0.0000 0.5000 1 Sn Sn3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003907007	LiSb2Pt	data_[Li1Sb2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5087] _cell_length_b [4.5087] _cell_length_c [3.9309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiSb2Pt] _chemical_formula_sum '[Li1 Sb2 Pt1]' _cell_volume [79.9072] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 ]
OQMD	829779	YbTiTc	data_[Yb4Ti4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2057] _cell_length_b [6.2057] _cell_length_c [6.2057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbTiTc] _chemical_formula_sum '[Yb4 Ti4 Tc4]' _cell_volume [238.9871] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm006059916	La7Tb4Sm	data_[La7Tb4Sm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4429] _cell_length_b [7.3782] _cell_length_c [9.1300] _cell_angle_alpha [90.0255] _cell_angle_beta [103.4711] _cell_angle_gamma [90.0209] _symmetry_Int_Tables_number [2] _chemical_formula_structural [La7Tb4Sm] _chemical_formula_sum '[La7 Tb4 Sm1]' _cell_volume [422.0741] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2189 0.5003 0.6652 1 La La1 2 0.2208 0.0002 0.6668 1 Tb Tb2 2 0.2771 0.7454 0.3314 1 La La3 2 0.2812 0.2502 0.3359 1 La La4 2 0.4984 0.2531 0.9974 1 La La5 1 0.0000 0.5000 0.0000 1 Sm Sm6 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm004405065	ReSbSe2	data_[Re2Sb2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0919] _cell_length_b [4.3889] _cell_length_c [12.2748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ReSbSe2] _chemical_formula_sum '[Re2 Sb2 Se4]' _cell_volume [166.5700] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.4812 1 Sb Sb1 2 0.0000 0.5000 0.1760 1 Se Se2 2 0.0000 0.0000 0.0191 1 Se Se3 2 0.0000 0.5000 0.8237 1 ]
MP	mp-1208675	SrAl4Si2N8O	data_[Sr2Al8Si4N16O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [8.4923] _cell_length_b [10.2282] _cell_length_c [5.2175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrAl4Si2N8O] _chemical_formula_sum '[Sr2 Al8 Si4 N16 O2]' _cell_volume [453.1947] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.7248 1 Al Al1 8 0.1908 0.1693 0.5819 1 Si Si2 4 0.0000 0.1583 0.0817 1 N N3 8 0.1633 0.2197 0.9244 1 N N4 4 0.0000 0.1893 0.4066 1 N N5 4 0.2286 0.5000 0.0398 1 O O6 2 0.0000 0.0000 0.0265 1 ]
OQMD	381084	BaYb2In	data_[Ba4Yb8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Yb 1.1000 1.7500 1.0840 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1612] _cell_length_b [8.1612] _cell_length_c [8.1612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaYb2In] _chemical_formula_sum '[Ba4 Yb8 In4]' _cell_volume [543.5818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Yb Yb1 8 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.0000 1 ]
OQMD	1124812	Co2AgIr	data_[Co8Ag4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0558] _cell_length_b [6.0558] _cell_length_c [6.0558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Co2AgIr] _chemical_formula_sum '[Co8 Ag4 Ir4]' _cell_volume [222.0827] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.0000 1 Co Co1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm004482304	Rb2ZrBCl6	data_[Rb4Zr2B2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.2302] _cell_length_b [7.2302] _cell_length_c [11.6050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2ZrBCl6] _chemical_formula_sum '[Rb4 Zr2 B2 Cl12]' _cell_volume [606.6682] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 B B2 2 0.0000 0.0000 0.5000 1 Cl Cl3 8 0.2455 0.2455 0.0000 1 Cl Cl4 4 0.0000 0.0000 0.2187 1 ]
ALEX_PBE	agm001041545	PrWC	data_[Pr2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6190] _cell_length_b [3.6190] _cell_length_c [9.0200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PrWC] _chemical_formula_sum '[Pr2 W2 C2]' _cell_volume [118.1341] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.1944 1 W W1 2 0.0000 0.0000 0.5000 1 C C2 2 0.0000 0.5000 0.6594 1 ]
ALEX_PBE	agm002912843	Rb(TlBr)2	data_[Rb2Tl4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5074] _cell_length_b [4.5074] _cell_length_c [18.5004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb(TlBr)2] _chemical_formula_sum '[Rb2 Tl4 Br4]' _cell_volume [375.8703] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.5000 0.2500 1 Br Br2 4 0.0000 0.0000 0.3964 1 ]
ALEX_PBE	agm002756539	BeSnN2	data_[Be3Sn3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9978] _cell_length_b [2.9978] _cell_length_c [17.8280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeSnN2] _chemical_formula_sum '[Be3 Sn3 N6]' _cell_volume [138.7490] _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 [ Be Be0 3 -0.0000 -0.0000 0.5000 1 Sn Sn1 3 0.0000 0.0000 0.0000 1 N N2 6 0.0000 0.0000 0.1181 1 ]
ALEX_PBE	agm004585576	LiZr2(AgS3)2	data_[Li2Zr4Ag4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5738] _cell_length_b [11.0370] _cell_length_c [6.4739] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2488] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiZr2(AgS3)2] _chemical_formula_sum '[Li2 Zr4 Ag4 S12]' _cell_volume [463.6069] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Zr Zr1 4 0.0000 0.1756 0.0000 1 Ag Ag2 4 0.0000 0.1616 0.5000 1 S S3 8 0.1409 0.3312 0.7701 1 S S4 4 0.1378 0.0000 0.7823 1 ]
ALEX_PBE	agm002840683	In2BiI	data_[In8Bi4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.2347] _cell_length_b [8.2347] _cell_length_c [9.5598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [In2BiI] _chemical_formula_sum '[In8 Bi4 I4]' _cell_volume [648.2584] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.2258 0.2500 0.6250 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005853422	DySiS3	data_[Dy4Si4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [7.7153] _cell_length_b [6.2925] _cell_length_c [8.8581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [DySiS3] _chemical_formula_sum '[Dy4 Si4 S12]' _cell_volume [430.0460] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1208 0.4301 0.2825 1 Si Si1 4 0.2243 0.8408 0.4114 1 S S2 4 0.0530 0.1705 0.8048 1 S S3 4 0.1772 0.6443 0.9793 1 S S4 4 0.1843 0.6499 0.6110 1 ]
OQMD	386873	ErZrCr2	data_[Er4Zr4Cr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6896] _cell_length_b [6.6896] _cell_length_c [6.6896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErZrCr2] _chemical_formula_sum '[Er4 Zr4 Cr8]' _cell_volume [299.3686] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Cr Cr2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm003026434	V(PtBr)2	data_[V2Pt4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7033] _cell_length_b [6.7033] _cell_length_c [4.9269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [V(PtBr)2] _chemical_formula_sum '[V2 Pt4 Br4]' _cell_volume [221.3893] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.0000 1 Pt Pt1 4 0.1443 0.3557 0.0000 1 Br Br2 4 0.2034 0.2966 0.5000 1 ]
ALEX_PBE	agm004377234	ZnSi2Au	data_[Zn1Si2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.8778] _cell_length_b [2.8778] _cell_length_c [7.6454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnSi2Au] _chemical_formula_sum '[Zn1 Si2 Au1]' _cell_volume [63.3180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.4943 1 Si Si1 1 0.0000 0.0000 0.2511 1 Si Si2 1 0.5000 0.5000 0.0036 1 Au Au3 1 0.0000 0.0000 0.7510 1 ]
ALEX_PBE	agm001851840	Ca2Ho	data_[Ca4Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7326] _cell_length_b [3.7326] _cell_length_c [16.2562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2Ho] _chemical_formula_sum '[Ca4 Ho2]' _cell_volume [226.4829] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3407 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm002162876	ErMo2	data_[Er8Mo16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.6665] _cell_length_b [7.6665] _cell_length_c [7.6665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ErMo2] _chemical_formula_sum '[Er8 Mo16]' _cell_volume [450.5951] _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 [ Er Er0 8 0.0000 0.0000 0.0000 1 Mo Mo1 16 0.1250 0.1250 0.6250 1 ]
ALEX_PBE	agm004407908	Be2AlAu	data_[Be4Al2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0933] _cell_length_b [3.1254] _cell_length_c [4.2790] _cell_angle_alpha [90.0000] _cell_angle_beta [102.6433] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Be2AlAu] _chemical_formula_sum '[Be4 Al2 Au2]' _cell_volume [105.6106] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2463 0.5000 0.7461 1 Al Al1 2 0.0000 0.5000 0.0000 1 Au Au2 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm002202162	Sr3NiC4	data_[Sr6Ni2C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.2381] _cell_length_b [3.7871] _cell_length_c [4.6290] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5581] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr3NiC4] _chemical_formula_sum '[Sr6 Ni2 C8]' _cell_volume [279.8466] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1735 0.5000 0.2144 1 Sr Sr1 2 0.0000 0.5000 0.5000 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 C C3 4 0.0922 0.0000 0.8392 1 C C4 4 0.1568 0.0000 0.7057 1 ]
ALEX_PBE	agm001286764	GaFeNiGe	data_[Ga4Fe4Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8580] _cell_length_b [5.8580] _cell_length_c [5.8580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GaFeNiGe] _chemical_formula_sum '[Ga4 Fe4 Ni4 Ge4]' _cell_volume [201.0264] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.2500 0.2500 0.7500 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm002223526	YbNiN3	data_[Yb4Ni4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1257] _cell_length_b [3.7232] _cell_length_c [7.4284] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2447] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YbNiN3] _chemical_formula_sum '[Yb4 Ni4 N12]' _cell_volume [293.8745] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.1717 0.0000 0.8156 1 Ni Ni1 4 0.0449 0.5000 0.1546 1 N N2 4 0.1108 0.5000 0.3923 1 N N3 4 0.1287 0.5000 0.9735 1 N N4 4 0.1478 0.5000 0.5560 1 ]
ALEX_PBE	agm005514777	Mn2Si	data_[Mn8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6122] _cell_length_b [4.6122] _cell_length_c [7.6094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Mn2Si] _chemical_formula_sum '[Mn8 Si4]' _cell_volume [140.1849] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.1764 0.3528 0.7500 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Si Si2 4 0.3333 0.6667 0.0701 1 ]
ALEX_PBE	agm005877515	La(PrEr)3	data_[La6Pr18Er18] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.4732] _cell_length_b [9.4732] _cell_length_c [18.8061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La(PrEr)3] _chemical_formula_sum '[La6 Pr18 Er18]' _cell_volume [1461.5831] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.4099 1 Pr Pr1 18 0.0479 0.2399 0.0774 1 Er Er2 18 0.0482 0.2345 0.2604 1 ]
ALEX_PBE	agm002564520	Sb3PtO	data_[Sb3Pt1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6916] _cell_length_b [4.6916] _cell_length_c [4.6916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sb3PtO] _chemical_formula_sum '[Sb3 Pt1 O1]' _cell_volume [103.2671] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 3 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.5000 0.5000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004791447	Dy4GaCuRu2	data_[Dy12Ga3Cu3Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8965] _cell_length_b [4.8965] _cell_length_c [23.9761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy4GaCuRu2] _chemical_formula_sum '[Dy12 Ga3 Cu3 Ru6]' _cell_volume [497.8279] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.0000 0.1271 1 Dy Dy1 6 0.0000 0.0000 0.3776 1 Ga Ga2 3 0.0000 0.0000 0.0000 1 Cu Cu3 3 -0.0000 -0.0000 0.5000 1 Ru Ru4 6 0.0000 0.0000 0.2512 1 ]
ALEX_PBE	agm004802500	Li2AcMgZn4	data_[Li6Ac3Mg3Zn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4645] _cell_length_b [4.4645] _cell_length_c [28.6782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2AcMgZn4] _chemical_formula_sum '[Li6 Ac3 Mg3 Zn12]' _cell_volume [495.0165] _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 0.2286 1 Ac Ac1 3 0.0000 0.0000 0.0000 1 Mg Mg2 3 -0.0000 -0.0000 0.5000 1 Zn Zn3 6 0.0000 0.0000 0.1181 1 Zn Zn4 6 0.0000 0.0000 0.4059 1 ]
OQMD	1462062	CoB4Ir	data_[Co1B4Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.0362] _cell_length_b [3.0362] _cell_length_c [6.1863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CoB4Ir] _chemical_formula_sum '[Co1 B4 Ir1]' _cell_volume [49.3878] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 B B1 4 0.3333 0.6667 0.2292 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002095949	KLiSi	data_[K4Li4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.6835] _cell_length_b [3.9497] _cell_length_c [5.9353] _cell_angle_alpha [90.0000] _cell_angle_beta [92.2168] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KLiSi] _chemical_formula_sum '[K4 Li4 Si4]' _cell_volume [320.5386] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0102 0.5000 0.0509 1 K K1 2 0.4084 0.5000 0.5504 1 Li Li2 2 0.1616 0.5000 0.6208 1 Li Li3 2 0.2135 0.0000 0.3110 1 Si Si4 2 0.2513 0.0000 0.8214 1 Si Si5 2 0.2729 0.5000 0.0506 1 ]
OQMD	1007253	Zr3(CrCo)2	data_[Zr9Cr6Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4767] _cell_length_b [4.4767] _cell_length_c [21.7803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Zr3(CrCo)2] _chemical_formula_sum '[Zr9 Cr6 Co6]' _cell_volume [378.0216] _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 [ Zr Zr0 3 0.0000 0.0000 0.1324 1 Zr Zr1 3 0.0000 0.0000 0.3741 1 Zr Zr2 3 0.0000 0.0000 0.6155 1 Cr Cr3 3 0.0000 0.0000 0.2504 1 Cr Cr4 3 0.0000 0.0000 0.7559 1 Co Co5 3 0.0000 0.0000 0.0044 1 Co Co6 3 0.0000 0.0000 0.4923 1 ]
ALEX_PBE	agm005203389	PaCdInN	data_[Pa2Cd2In2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0616] _cell_length_b [4.0616] _cell_length_c [10.3828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PaCdInN] _chemical_formula_sum '[Pa2 Cd2 In2 N2]' _cell_volume [171.2772] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.5000 0.8946 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.2836 1 N N3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005679515	Li5(TbZn6)2	data_[Li15Tb6Zn36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0094] _cell_length_b [9.0094] _cell_length_c [13.1087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li5(TbZn6)2] _chemical_formula_sum '[Li15 Tb6 Zn36]' _cell_volume [921.4728] _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 9 0.0000 0.5000 0.5000 1 Li Li1 6 0.0000 0.0000 0.0966 1 Tb Tb2 6 0.0000 0.0000 0.3465 1 Zn Zn3 18 0.0000 0.2970 0.0000 1 Zn Zn4 18 0.0022 0.5011 0.1528 1 ]
ALEX_PBE	agm005089146	InSnBiCl6	data_[In2Sn2Bi2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.3001] _cell_length_b [7.3001] _cell_length_c [13.7047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [InSnBiCl6] _chemical_formula_sum '[In2 Sn2 Bi2 Cl12]' _cell_volume [632.4948] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.0000 1 Sn Sn1 2 0.3333 0.6667 0.2500 1 Bi Bi2 2 0.3333 0.6667 0.7500 1 Cl Cl3 12 0.0141 0.3705 0.6351 1 ]
MP	mp-1187300	Tb3Pm	data_[Tb6Pm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0726] _cell_length_b [5.0726] _cell_length_c [10.1576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb3Pm] _chemical_formula_sum '[Tb6 Pm2]' _cell_volume [261.3717] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.2500 1 Tb Tb1 2 0.0000 0.0000 0.5000 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002723069	HfCu2P	data_[Hf4Cu8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2139] _cell_length_b [6.2139] _cell_length_c [6.2139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfCu2P] _chemical_formula_sum '[Hf4 Cu8 P4]' _cell_volume [239.9319] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Cu Cu1 8 0.2500 0.2500 0.2500 1 P P2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004680498	Ba5Hf(N2F)2	data_[Ba10Hf2N8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.9027] _cell_length_b [10.7022] _cell_length_c [6.4808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ba5Hf(N2F)2] _chemical_formula_sum '[Ba10 Hf2 N8 F4]' _cell_volume [548.1212] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2203 0.1801 0.8944 1 Ba Ba1 2 0.5000 0.0000 0.4055 1 Hf Hf2 2 0.0000 0.0000 0.4171 1 N N3 4 0.0000 0.1585 0.2271 1 N N4 4 0.2153 0.0000 0.6066 1 F F5 4 0.5000 0.2088 0.1690 1 ]
ALEX_PBE	agm003592522	Ac(SnAu)4	data_[Ac2Sn8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.8972] _cell_length_b [9.8972] _cell_length_c [4.8956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ac(SnAu)4] _chemical_formula_sum '[Ac2 Sn8 Au8]' _cell_volume [479.5473] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Sn Sn1 8 0.1410 0.3436 0.0000 1 Au Au2 8 0.0784 0.2083 0.5000 1 ]
ALEX_PBE	agm004779354	LiPm(PrS2)2	data_[Li1Pm1Pr2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9777] _cell_length_b [4.0450] _cell_length_c [6.9827] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5148] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiPm(PrS2)2] _chemical_formula_sum '[Li1 Pm1 Pr2 S4]' _cell_volume [185.7660] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pm Pm1 1 0.0000 0.0000 0.0000 1 Pr Pr2 1 0.0000 0.5000 0.5000 1 Pr Pr3 1 0.5000 0.0000 0.5000 1 S S4 2 0.2530 0.5000 0.2392 1 S S5 2 0.2576 0.0000 0.7614 1 ]
ALEX_SCAN	agm002171583	K2ZrO3	data_[K8Zr4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.4547] _cell_length_b [6.9304] _cell_length_c [5.8401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [K2ZrO3] _chemical_formula_sum '[K8 Zr4 O12]' _cell_volume [423.1519] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1636 0.3613 0.7284 1 Zr Zr1 4 0.0000 0.0923 0.2662 1 O O2 8 0.1284 0.0221 0.0020 1 O O3 4 0.0000 0.3621 0.3331 1 ]
OQMD	1116386	ZrGa2Ni	data_[Zr4Ga8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3407] _cell_length_b [6.3407] _cell_length_c [6.3407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrGa2Ni] _chemical_formula_sum '[Zr4 Ga8 Ni4]' _cell_volume [254.9287] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Ni Ni3 4 0.0000 0.0000 0.5000 1 ]
OQMD	981894	CsLaTc	data_[Cs4La4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1672] _cell_length_b [7.1672] _cell_length_c [7.1672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsLaTc] _chemical_formula_sum '[Cs4 La4 Tc4]' _cell_volume [368.1664] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 La La1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004949935	NbAg(BiO3)2	data_[Nb2Ag2Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7178] _cell_length_b [5.7608] _cell_length_c [10.9453] _cell_angle_alpha [90.0000] _cell_angle_beta [120.3070] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NbAg(BiO3)2] _chemical_formula_sum '[Nb2 Ag2 Bi4 O12]' _cell_volume [311.2542] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.5000 0.0000 0.0000 1 Bi Bi2 4 0.2933 0.5038 0.7901 1 O O3 4 0.0127 0.1890 0.3449 1 O O4 4 0.2762 0.2157 0.6482 1 O O5 4 0.3206 0.6800 0.0182 1 ]
ALEX_PBE	agm001574635	Re2SbMoF	data_[Re2Sb1Mo1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4857] _cell_length_b [4.4857] _cell_length_c [4.1402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Re2SbMoF] _chemical_formula_sum '[Re2 Sb1 Mo1 F1]' _cell_volume [83.3086] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002832158	RbGaOs2	data_[Rb4Ga4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.7803] _cell_length_b [4.7803] _cell_length_c [18.0714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [RbGaOs2] _chemical_formula_sum '[Rb4 Ga4 Os8]' _cell_volume [412.9531] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 4 0.0000 0.0000 0.5000 1 Os Os2 8 0.0475 0.7500 0.6250 1 ]
ALEX_PBE	agm005930112	Pm3Si3Ir	data_[Pm12Si12Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1376] _cell_length_b [10.8260] _cell_length_c [13.2985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pm3Si3Ir] _chemical_formula_sum '[Pm12 Si12 Ir4]' _cell_volume [595.6966] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.0000 0.2798 0.1020 1 Pm Pm1 4 0.0000 0.0168 0.7500 1 Si Si2 8 0.0000 0.4353 0.5916 1 Si Si3 4 0.0000 0.3112 0.7500 1 Ir Ir4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004209813	BaMgRh2	data_[Ba2Mg2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1951] _cell_length_b [5.0511] _cell_length_c [10.7287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BaMgRh2] _chemical_formula_sum '[Ba2 Mg2 Rh4]' _cell_volume [173.1493] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4882 1 Mg Mg1 2 0.0000 0.0000 0.2822 1 Rh Rh2 2 0.0000 0.0000 0.7149 1 Rh Rh3 2 0.0000 0.5000 0.0147 1 ]
ALEX_PBE	agm004625258	Na3Mn2WO6	data_[Na6Mn4W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3929] _cell_length_b [9.1991] _cell_length_c [5.6639] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9092] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Mn2WO6] _chemical_formula_sum '[Na6 Mn4 W2 O12]' _cell_volume [267.3707] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1671 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Mn Mn2 4 0.0000 0.3311 0.0000 1 W W3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2450 0.1748 0.2013 1 O O5 4 0.2177 0.5000 0.1993 1 ]
ALEX_PBE	agm001533501	RbHf2IrF	data_[Rb1Hf2Ir1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4683] _cell_length_b [4.4683] _cell_length_c [5.3277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbHf2IrF] _chemical_formula_sum '[Rb1 Hf2 Ir1 F1]' _cell_volume [106.3705] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Hf Hf1 2 0.0000 0.5000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
OQMD	1381739	LuTlHgSe3	data_[Lu2Tl2Hg2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.2341] _cell_length_b [4.1618] _cell_length_c [10.4987] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9769] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LuTlHgSe3] _chemical_formula_sum '[Lu2 Tl2 Hg2 Se6]' _cell_volume [342.2159] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.1851 0.2500 0.6359 1 Tl Tl1 2 0.2356 0.7500 0.2202 1 Hg Hg2 2 0.4220 0.7500 0.8829 1 Se Se3 2 0.0468 0.2500 0.3611 1 Se Se4 2 0.2372 0.2500 0.9337 1 Se Se5 2 0.4219 0.7500 0.6325 1 ]
ALEX_SCAN	agm004395889	NiSbRh2	data_[Ni1Sb1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2931] _cell_length_b [3.2931] _cell_length_c [5.4096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NiSbRh2] _chemical_formula_sum '[Ni1 Sb1 Rh2]' _cell_volume [58.6636] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.7766 1 Sb Sb1 1 0.5000 0.5000 0.4979 1 Rh Rh2 1 0.0000 0.0000 0.2548 1 Rh Rh3 1 0.5000 0.5000 0.9707 1 ]
ALEX_PBE	agm001512242	Ba2NbCoBr	data_[Ba2Nb1Co1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1865] _cell_length_b [6.1865] _cell_length_c [4.4456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2NbCoBr] _chemical_formula_sum '[Ba2 Nb1 Co1 Br1]' _cell_volume [170.1451] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005557594	Sm2Pd2Au3	data_[Sm4Pd4Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8081] _cell_length_b [4.1938] _cell_length_c [8.4039] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1121] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm2Pd2Au3] _chemical_formula_sum '[Sm4 Pd4 Au6]' _cell_volume [310.3922] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2036 0.0000 0.2664 1 Pd Pd1 4 0.1580 0.0000 0.8917 1 Au Au2 4 0.0359 0.5000 0.3590 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm001490310	MgZnInRe2	data_[Mg1Zn1In1Re2] 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 In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9792] _cell_length_b [4.9792] _cell_length_c [4.8845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgZnInRe2] _chemical_formula_sum '[Mg1 Zn1 In1 Re2]' _cell_volume [121.0970] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 In In2 1 0.5000 0.5000 0.0000 1 Re Re3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm002330307	Be2NbSi2	data_[Be4Nb2Si4] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.5215] _cell_length_b [3.5215] _cell_length_c [10.3475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Be2NbSi2] _chemical_formula_sum '[Be4 Nb2 Si4]' _cell_volume [128.3160] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 1 Be Be1 2 0.0000 0.5000 0.1488 1 Nb Nb2 2 0.0000 0.5000 0.7058 1 Si Si3 2 0.0000 0.0000 0.0000 1 Si Si4 2 0.0000 0.5000 0.3601 1 ]
ALEX_PBE	agm002894983	SrHf2Hg	data_[Sr4Hf8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3589] _cell_length_b [4.3589] _cell_length_c [22.7870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrHf2Hg] _chemical_formula_sum '[Sr4 Hf8 Hg4]' _cell_volume [432.9602] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Hf Hf1 8 0.2311 0.2500 0.1250 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm003230227	Cr2Tc	data_[Cr16Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6903] _cell_length_b [4.6903] _cell_length_c [15.2982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Cr2Tc] _chemical_formula_sum '[Cr16 Tc8]' _cell_volume [291.4522] _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 [ Cr Cr0 6 0.0000 0.5000 0.0000 1 Cr Cr1 6 0.1634 0.8366 0.7500 1 Cr Cr2 4 0.3333 0.6667 0.8773 1 Tc Tc3 4 0.0000 0.0000 0.0956 1 Tc Tc4 4 0.3333 0.6667 0.1563 1 ]
ALEX_PBE	agm002446580	TiNiCl3	data_[Ti1Ni1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6490] _cell_length_b [4.6490] _cell_length_c [4.6490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TiNiCl3] _chemical_formula_sum '[Ti1 Ni1 Cl3]' _cell_volume [100.4805] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Cl Cl2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002108936	NaZrGe2	data_[Na4Zr4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.3216] _cell_length_b [16.9390] _cell_length_c [3.0928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NaZrGe2] _chemical_formula_sum '[Na4 Zr4 Ge8]' _cell_volume [331.1780] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Na Na1 2 0.0000 0.5000 0.0000 1 Zr Zr2 4 0.0000 0.2703 0.0000 1 Ge Ge3 8 0.2039 0.8625 0.5000 1 ]
ALEX_PBE	agm003741061	CuAsCl4	data_[Cu2As2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P222] _cell_length_a [5.5372] _cell_length_b [5.5592] _cell_length_c [11.8505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [16] _chemical_formula_structural [CuAsCl4] _chemical_formula_sum '[Cu2 As2 Cl8]' _cell_volume [364.7945] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.5000 0.0000 0.5000 1 As As2 1 0.0000 0.0000 0.5000 1 As As3 1 0.0000 0.5000 0.0000 1 Cl Cl4 4 0.2435 0.2385 0.1181 1 Cl Cl5 4 0.2623 0.2437 0.6181 1 ]

ALEX_PBE

agm005622537

Rb2AgAu

data_[Rb4Ag2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.7553] _cell_length_b [4.9698] _cell_length_c [9.7915] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1125] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Rb2AgAu] _chemical_formula_sum '[Rb4 Ag2 Au2]' _cell_volume [312.4353] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2202 0.7500 0.9291 1 Rb Rb1 2 0.2897 0.2500 0.5720 1 Ag Ag2 2 0.1627 0.7500 0.2761 1 Au Au3 2 0.3382 0.2500 0.2189 1 ]

ALEX_PBE

agm002395536

Al3CdIr

data_[Al3Cd1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7781] _cell_length_b [4.7781] _cell_length_c [4.7781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Al3CdIr] _chemical_formula_sum '[Al3 Cd1 Ir1]' _cell_volume [109.0859] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 3 0.0000 0.5000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002537612

K3CaN

data_[K3Ca1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8531] _cell_length_b [5.8531] _cell_length_c [5.8531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [K3CaN] _chemical_formula_sum '[K3 Ca1 N1]' _cell_volume [200.5169] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.0000 0.5000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002366308

Ba2YHgO6

data_[Ba8Y4Hg4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6521] _cell_length_b [8.6521] _cell_length_c [8.6521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2YHgO6] _chemical_formula_sum '[Ba8 Y4 Hg4 O24]' _cell_volume [647.6867] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2544 1 ]

ALEX_PBE

agm003609957

CaPrGe

data_[Ca2Pr2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.2907] _cell_length_b [5.0780] _cell_length_c [8.1648] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2140] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CaPrGe] _chemical_formula_sum '[Ca2 Pr2 Ge2]' _cell_volume [171.6596] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.4304 0.2500 0.3697 1 Pr Pr1 2 0.2764 0.7500 0.0515 1 Ge Ge2 2 0.0929 0.2500 0.6868 1 ]

ALEX_PBE

agm004464960

LiN

data_[Li8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.0869] _cell_length_b [4.2323] _cell_length_c [6.5431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiN] _chemical_formula_sum '[Li8 N8]' _cell_volume [140.8693] _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 [ Li Li0 4 0.0647 0.2500 0.3474 1 Li Li1 4 0.1263 0.2500 0.9283 1 N N2 8 0.2404 0.0996 0.6396 1 ]

OQMD

823069

TlVNiMo

data_[Tl4V4Ni4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3014] _cell_length_b [6.3014] _cell_length_c [6.3014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlVNiMo] _chemical_formula_sum '[Tl4 V4 Ni4 Mo4]' _cell_volume [250.2175] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 V V1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Mo Mo3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm003939559

BeAs2Rh

data_[Be3As6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1326] _cell_length_b [3.1326] _cell_length_c [21.0022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeAs2Rh] _chemical_formula_sum '[Be3 As6 Rh3]' _cell_volume [178.4814] _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 [ Be Be0 3 0.0000 0.0000 0.5000 1 As As1 6 0.0000 0.0000 0.2455 1 Rh Rh2 3 -0.0000 -0.0000 0.0000 1 ]

ALEX_PBE

agm001810311

Pu2SiSb

data_[Pu2Si1Sb1] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9389] _cell_length_b [3.9389] _cell_length_c [5.9328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pu2SiSb] _chemical_formula_sum '[Pu2 Si1 Sb1]' _cell_volume [92.0480] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.5000 0.5000 0.2331 1 Si Si1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002847598

LiZnCl2

data_[Li4Zn4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8664] _cell_length_b [5.8664] _cell_length_c [11.7358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiZnCl2] _chemical_formula_sum '[Li4 Zn4 Cl8]' _cell_volume [403.8903] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2174 0.2500 0.6250 1 ]

ALEX_PBE

agm001008315

CsCBr

data_[Cs4C4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4022] _cell_length_b [2.9738] _cell_length_c [10.5670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsCBr] _chemical_formula_sum '[Cs4 C4 Br4]' _cell_volume [358.2974] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1259 0.7500 0.2930 1 C C1 4 0.0004 0.2500 0.0009 1 Br Br2 4 0.1438 0.7500 0.6249 1 ]

ALEX_PBE

agm002931651

Mg(PtPb)2

data_[Mg2Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4430] _cell_length_b [4.4430] _cell_length_c [12.3822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg(PtPb)2] _chemical_formula_sum '[Mg2 Pt4 Pb4]' _cell_volume [244.4255] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Pt Pt1 4 0.0000 0.0000 0.3972 1 Pb Pb2 4 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm004949435

PuZn2HO6

data_[Pu2Zn4H2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.4705] _cell_length_b [5.4814] _cell_length_c [8.9637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [PuZn2HO6] _chemical_formula_sum '[Pu2 Zn4 H2 O12]' _cell_volume [219.6513] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.5000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.3268 1 H H2 2 0.0000 0.5000 0.0000 1 O O3 8 0.2366 0.3544 0.3430 1 O O4 4 0.2346 0.3707 0.0000 1 ]

ALEX_PBE

agm001301798

NdLuIrPt

data_[Nd4Lu4Ir4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Lu 1.2700 1.7500 1.0010 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9757] _cell_length_b [6.9757] _cell_length_c [6.9757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdLuIrPt] _chemical_formula_sum '[Nd4 Lu4 Ir4 Pt4]' _cell_volume [339.4413] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Lu Lu1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm003703805

LaPm12Nd7

data_[La3Pm36Nd21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.3741] _cell_length_b [12.3741] _cell_length_c [16.0810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [LaPm12Nd7] _chemical_formula_sum '[La3 Pm36 Nd21]' _cell_volume [2132.3988] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Pm Pm1 18 0.0214 0.4446 0.2204 1 Pm Pm2 18 0.0539 0.1875 0.2948 1 Nd Nd3 18 0.0516 0.5896 0.5822 1 Nd Nd4 3 -0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002844044

KTiPd2

data_[K4Ti4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.5146] _cell_length_b [7.5146] _cell_length_c [6.3877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KTiPd2] _chemical_formula_sum '[K4 Ti4 Pd8]' _cell_volume [360.7066] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.1878 0.2500 0.6250 1 ]

ALEX_PBE

agm006060323

Ca(InSn2)3

data_[Ca2In6Sn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.8503] _cell_length_b [4.7705] _cell_length_c [10.8654] _cell_angle_alpha [90.0000] _cell_angle_beta [96.4602] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ca(InSn2)3] _chemical_formula_sum '[Ca2 In6 Sn12]' _cell_volume [558.8368] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0565 0.2500 0.3827 1 In In1 2 0.2528 0.2500 0.9864 1 In In2 2 0.3549 0.7500 0.8077 1 In In3 2 0.4441 0.2500 0.5915 1 Sn Sn4 2 0.0415 0.7500 0.9166 1 Sn Sn5 2 0.1562 0.2500 0.6950 1 Sn Sn6 2 0.1598 0.7500 0.2035 1 Sn Sn7 2 0.2389 0.7500 0.5228 1 Sn Sn8 2 0.3502 0.2500 0.2997 1 Sn Sn9 2 0.4360 0.7500 0.1176 1 ]

ALEX_PBE

agm004721447

La8Zn3SeI4

data_[La24Zn9Se3I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7732] _cell_length_b [8.7732] _cell_length_c [23.5083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8Zn3SeI4] _chemical_formula_sum '[La24 Zn9 Se3 I12]' _cell_volume [1566.9886] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0042 0.5021 0.2386 1 La La1 6 0.0000 0.0000 0.2395 1 Zn Zn2 9 0.0000 0.5000 0.5000 1 Se Se3 3 0.0000 0.0000 0.5000 1 I I4 9 0.0000 0.5000 0.0000 1 I I5 3 -0.0000 -0.0000 0.0000 1 ]

ALEX_SCAN

agm002914893

Ca(HgAu)2

data_[Ca2Hg4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1443] _cell_length_b [4.1443] _cell_length_c [13.1985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(HgAu)2] _chemical_formula_sum '[Ca2 Hg4 Au4]' _cell_volume [226.6846] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.5000 0.2500 1 Au Au2 4 0.0000 0.0000 0.4007 1 ]

ALEX_PBE

agm004572668

Ca2Si2SnAu6

data_[Ca6Si6Sn3Au18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.7552] _cell_length_b [6.7552] _cell_length_c [24.3000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2Si2SnAu6] _chemical_formula_sum '[Ca6 Si6 Sn3 Au18]' _cell_volume [960.3201] _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 6 0.0000 0.0000 0.2089 1 Si Si1 6 0.0000 0.0000 0.4517 1 Sn Sn2 3 0.0000 0.0000 0.0000 1 Au Au3 18 0.0558 0.5279 0.7620 1 ]

ALEX_PBE

agm004426108

ReTe2Se

data_[Re1Te2Se1] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3574] _cell_length_b [4.8958] _cell_length_c [5.0557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ReTe2Se] _chemical_formula_sum '[Re1 Te2 Se1]' _cell_volume [83.1006] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Te Te1 1 0.0000 0.5000 0.5000 1 Te Te2 1 0.5000 0.5000 0.0000 1 Se Se3 1 0.5000 0.0000 0.5000 1 ]

ALEX_PBE

agm002730480

Ge2RhS

data_[Ge8Rh4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4350] _cell_length_b [6.4350] _cell_length_c [6.4350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ge2RhS] _chemical_formula_sum '[Ge8 Rh4 S4]' _cell_volume [266.4687] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 8 0.2500 0.2500 0.2500 1 Rh Rh1 4 0.0000 0.0000 0.5000 1 S S2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005547789

ZnCd7

data_[Zn2Cd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4148] _cell_length_b [4.4148] _cell_length_c [17.9279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZnCd7] _chemical_formula_sum '[Zn2 Cd14]' _cell_volume [349.4209] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.0000 0.5000 0.1209 1 Cd Cd2 4 0.0000 0.0000 0.2489 1 Cd Cd3 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005067809

PrTlAgI5

data_[Pr4Tl4Ag4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9849] _cell_length_b [13.9197] _cell_length_c [11.5822] _cell_angle_alpha [90.0000] _cell_angle_beta [112.4833] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PrTlAgI5] _chemical_formula_sum '[Pr4 Tl4 Ag4 I20]' _cell_volume [1487.4235] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.3775 0.2500 1 Ag Ag2 4 0.0000 0.3100 0.7500 1 I I3 8 0.1366 0.1958 0.6242 1 I I4 8 0.1798 0.4329 0.9489 1 I I5 4 0.0000 0.0944 0.2500 1 ]

OQMD

1367201

Yb2CuSi3

data_[Yb16Cu8Si24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [8.0539] _cell_length_b [8.4858] _cell_length_c [13.9288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Yb2CuSi3] _chemical_formula_sum '[Yb16 Cu8 Si24]' _cell_volume [951.9436] _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 [ Yb Yb0 8 0.0000 0.2483 0.0000 1 Yb Yb1 8 0.2500 0.2500 0.2500 1 Si Si2 16 0.2479 0.0000 0.5838 1 Si Si3 8 0.0000 0.0000 0.1674 1 Cu Cu4 8 0.0000 0.0000 0.3333 1 ]

ALEX_PBE

agm003912358

BeInSi

data_[Be4In4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.7728] _cell_length_b [4.2832] _cell_length_c [12.8055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [BeInSi] _chemical_formula_sum '[Be4 In4 Si4]' _cell_volume [206.9328] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0194 1 In In1 4 0.0000 0.0000 0.3498 1 Si Si2 4 0.0000 0.0000 0.6308 1 ]

ALEX_PBE

agm004931645

Ac2MnGaPd6

data_[Ac6Mn3Ga3Pd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mn 1.5500 1.4000 0.6483 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 [5.9190] _cell_length_b [5.9190] _cell_length_c [22.2532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2MnGaPd6] _chemical_formula_sum '[Ac6 Mn3 Ga3 Pd18]' _cell_volume [675.1710] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.2772 1 Mn Mn1 3 0.0000 0.0000 0.0000 1 Ga Ga2 3 -0.0000 -0.0000 0.5000 1 Pd Pd3 18 0.0046 0.5023 0.7533 1 ]

ALEX_PBE

agm004263352

CoAsAu2

data_[Co3As3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9732] _cell_length_b [2.9732] _cell_length_c [26.4947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CoAsAu2] _chemical_formula_sum '[Co3 As3 Au6]' _cell_volume [202.8281] _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 [ Co Co0 3 0.0000 0.0000 0.0000 1 As As1 3 -0.0000 -0.0000 0.5000 1 Au Au2 6 0.0000 0.0000 0.2556 1 ]

ALEX_PBE

agm004609689

Th6TlC3S2

data_[Th12Tl2C6S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9497] _cell_length_b [3.8515] _cell_length_c [8.3588] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6515] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th6TlC3S2] _chemical_formula_sum '[Th12 Tl2 C6 S4]' _cell_volume [547.5275] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0105 0.0000 0.7110 1 Th Th1 4 0.1596 0.5000 0.6010 1 Th Th2 4 0.1799 0.5000 0.0594 1 Tl Tl3 2 0.0000 0.5000 0.0000 1 C C4 4 0.1687 0.0000 0.8247 1 C C5 2 0.0000 0.5000 0.5000 1 S S6 4 0.1677 0.0000 0.3328 1 ]

OQMD

1546948

ScIn2AuBr6

data_[Sc4In8Au4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8498] _cell_length_b [10.8498] _cell_length_c [10.8498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScIn2AuBr6] _chemical_formula_sum '[Sc4 In8 Au4 Br24]' _cell_volume [1277.2063] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 In In1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2429 1 ]

ALEX_PBE

agm001231713

CeZn2Cd

data_[Ce1Zn2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7655] _cell_length_b [4.7655] _cell_length_c [3.9229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeZn2Cd] _chemical_formula_sum '[Ce1 Zn2 Cd1]' _cell_volume [89.0904] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm002920064

As2PtF2

data_[As4Pt2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3722] _cell_length_b [3.3722] _cell_length_c [12.5384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [As2PtF2] _chemical_formula_sum '[As4 Pt2 F4]' _cell_volume [142.5835] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.0000 0.0000 0.3816 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm004842945

LaSm2HoSb4

data_[La1Sm2Ho1Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7653] _cell_length_b [4.4916] _cell_length_c [7.7742] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4609] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaSm2HoSb4] _chemical_formula_sum '[La1 Sm2 Ho1 Sb4]' _cell_volume [255.6626] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.5000 0.0000 1 Sm Sm1 1 0.0000 0.0000 0.5000 1 Sm Sm2 1 0.5000 0.5000 0.5000 1 Ho Ho3 1 0.5000 0.0000 0.0000 1 Sb Sb4 2 0.2570 0.5000 0.7520 1 Sb Sb5 2 0.2575 0.0000 0.2529 1 ]

ALEX_PBE

agm004433527

CoPRu2

data_[Co1P1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7905] _cell_length_b [3.5963] _cell_length_c [5.1013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CoPRu2] _chemical_formula_sum '[Co1 P1 Ru2]' _cell_volume [51.1939] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.4744 1 P P1 1 0.5000 0.5000 0.7658 1 Ru Ru2 1 0.0000 0.0000 0.9581 1 Ru Ru3 1 0.5000 0.5000 0.3016 1 ]

ALEX_PBE

agm002252354

AlGaFe

data_[Al2Ga2Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2475] _cell_length_b [4.2475] _cell_length_c [5.1882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [AlGaFe] _chemical_formula_sum '[Al2 Ga2 Fe2]' _cell_volume [81.0604] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.3333 0.6667 0.7500 1 Fe Fe2 2 0.3333 0.6667 0.2500 1 ]

ALEX_PBE

agm004002329

Ca2ZrMo

data_[Ca4Zr2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2451] _cell_length_b [4.2451] _cell_length_c [10.6999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2ZrMo] _chemical_formula_sum '[Ca4 Zr2 Mo2]' _cell_volume [192.8255] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.2500 1 Zr Zr1 2 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001920456

ScPaNbW

data_[Sc4Pa4Nb4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8212] _cell_length_b [6.8212] _cell_length_c [6.8212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScPaNbW] _chemical_formula_sum '[Sc4 Pa4 Nb4 W4]' _cell_volume [317.3817] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.2500 0.2500 0.7500 1 W W3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm002118886

TaSiHgO

data_[Ta2Si2Hg2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.8811] _cell_length_b [3.4962] _cell_length_c [15.6527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TaSiHgO] _chemical_formula_sum '[Ta2 Si2 Hg2 O2]' _cell_volume [157.6671] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.5000 0.0000 0.4666 1 Si Si1 2 0.0000 0.0000 0.0558 1 Hg Hg2 2 0.0000 0.0000 0.2227 1 O O3 2 0.0000 0.0000 0.3764 1 ]

OQMD

1442807

WO2

data_[W2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [4.3444] _cell_length_b [4.3444] _cell_length_c [4.3444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [WO2] _chemical_formula_sum '[W2 O4]' _cell_volume [81.9965] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ W W0 2 0.0000 0.0000 0.0000 1 O O1 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm001481780

Sc2NbSiSn

data_[Sc2Nb1Si1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0970] _cell_length_b [5.0970] _cell_length_c [4.8951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2NbSiSn] _chemical_formula_sum '[Sc2 Nb1 Si1 Sn1]' _cell_volume [127.1713] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.0000 0.0000 0.5000 1 Sn Sn3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003907007

LiSb2Pt

data_[Li1Sb2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5087] _cell_length_b [4.5087] _cell_length_c [3.9309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiSb2Pt] _chemical_formula_sum '[Li1 Sb2 Pt1]' _cell_volume [79.9072] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 ]

OQMD

829779

YbTiTc

data_[Yb4Ti4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2057] _cell_length_b [6.2057] _cell_length_c [6.2057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbTiTc] _chemical_formula_sum '[Yb4 Ti4 Tc4]' _cell_volume [238.9871] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm006059916

La7Tb4Sm

data_[La7Tb4Sm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4429] _cell_length_b [7.3782] _cell_length_c [9.1300] _cell_angle_alpha [90.0255] _cell_angle_beta [103.4711] _cell_angle_gamma [90.0209] _symmetry_Int_Tables_number [2] _chemical_formula_structural [La7Tb4Sm] _chemical_formula_sum '[La7 Tb4 Sm1]' _cell_volume [422.0741] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2189 0.5003 0.6652 1 La La1 2 0.2208 0.0002 0.6668 1 Tb Tb2 2 0.2771 0.7454 0.3314 1 La La3 2 0.2812 0.2502 0.3359 1 La La4 2 0.4984 0.2531 0.9974 1 La La5 1 0.0000 0.5000 0.0000 1 Sm Sm6 1 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm004405065

ReSbSe2

data_[Re2Sb2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0919] _cell_length_b [4.3889] _cell_length_c [12.2748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ReSbSe2] _chemical_formula_sum '[Re2 Sb2 Se4]' _cell_volume [166.5700] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.4812 1 Sb Sb1 2 0.0000 0.5000 0.1760 1 Se Se2 2 0.0000 0.0000 0.0191 1 Se Se3 2 0.0000 0.5000 0.8237 1 ]

MP

mp-1208675

SrAl4Si2N8O

data_[Sr2Al8Si4N16O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [8.4923] _cell_length_b [10.2282] _cell_length_c [5.2175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrAl4Si2N8O] _chemical_formula_sum '[Sr2 Al8 Si4 N16 O2]' _cell_volume [453.1947] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.7248 1 Al Al1 8 0.1908 0.1693 0.5819 1 Si Si2 4 0.0000 0.1583 0.0817 1 N N3 8 0.1633 0.2197 0.9244 1 N N4 4 0.0000 0.1893 0.4066 1 N N5 4 0.2286 0.5000 0.0398 1 O O6 2 0.0000 0.0000 0.0265 1 ]

OQMD

381084

BaYb2In

data_[Ba4Yb8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Yb 1.1000 1.7500 1.0840 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1612] _cell_length_b [8.1612] _cell_length_c [8.1612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaYb2In] _chemical_formula_sum '[Ba4 Yb8 In4]' _cell_volume [543.5818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Yb Yb1 8 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.0000 1 ]

OQMD

1124812

Co2AgIr

data_[Co8Ag4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0558] _cell_length_b [6.0558] _cell_length_c [6.0558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Co2AgIr] _chemical_formula_sum '[Co8 Ag4 Ir4]' _cell_volume [222.0827] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.0000 1 Co Co1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm004482304

Rb2ZrBCl6

data_[Rb4Zr2B2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.2302] _cell_length_b [7.2302] _cell_length_c [11.6050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2ZrBCl6] _chemical_formula_sum '[Rb4 Zr2 B2 Cl12]' _cell_volume [606.6682] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 B B2 2 0.0000 0.0000 0.5000 1 Cl Cl3 8 0.2455 0.2455 0.0000 1 Cl Cl4 4 0.0000 0.0000 0.2187 1 ]

ALEX_PBE

agm001041545

PrWC

data_[Pr2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6190] _cell_length_b [3.6190] _cell_length_c [9.0200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PrWC] _chemical_formula_sum '[Pr2 W2 C2]' _cell_volume [118.1341] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.1944 1 W W1 2 0.0000 0.0000 0.5000 1 C C2 2 0.0000 0.5000 0.6594 1 ]

ALEX_PBE

agm002912843

Rb(TlBr)2

data_[Rb2Tl4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5074] _cell_length_b [4.5074] _cell_length_c [18.5004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb(TlBr)2] _chemical_formula_sum '[Rb2 Tl4 Br4]' _cell_volume [375.8703] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.5000 0.2500 1 Br Br2 4 0.0000 0.0000 0.3964 1 ]

ALEX_PBE

agm002756539

BeSnN2

data_[Be3Sn3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9978] _cell_length_b [2.9978] _cell_length_c [17.8280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeSnN2] _chemical_formula_sum '[Be3 Sn3 N6]' _cell_volume [138.7490] _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 [ Be Be0 3 -0.0000 -0.0000 0.5000 1 Sn Sn1 3 0.0000 0.0000 0.0000 1 N N2 6 0.0000 0.0000 0.1181 1 ]

ALEX_PBE

agm004585576

LiZr2(AgS3)2

data_[Li2Zr4Ag4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5738] _cell_length_b [11.0370] _cell_length_c [6.4739] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2488] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiZr2(AgS3)2] _chemical_formula_sum '[Li2 Zr4 Ag4 S12]' _cell_volume [463.6069] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Zr Zr1 4 0.0000 0.1756 0.0000 1 Ag Ag2 4 0.0000 0.1616 0.5000 1 S S3 8 0.1409 0.3312 0.7701 1 S S4 4 0.1378 0.0000 0.7823 1 ]

ALEX_PBE

agm002840683

In2BiI

data_[In8Bi4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.2347] _cell_length_b [8.2347] _cell_length_c [9.5598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [In2BiI] _chemical_formula_sum '[In8 Bi4 I4]' _cell_volume [648.2584] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.2258 0.2500 0.6250 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005853422

DySiS3

data_[Dy4Si4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [7.7153] _cell_length_b [6.2925] _cell_length_c [8.8581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [DySiS3] _chemical_formula_sum '[Dy4 Si4 S12]' _cell_volume [430.0460] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1208 0.4301 0.2825 1 Si Si1 4 0.2243 0.8408 0.4114 1 S S2 4 0.0530 0.1705 0.8048 1 S S3 4 0.1772 0.6443 0.9793 1 S S4 4 0.1843 0.6499 0.6110 1 ]

OQMD

386873

ErZrCr2

data_[Er4Zr4Cr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6896] _cell_length_b [6.6896] _cell_length_c [6.6896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErZrCr2] _chemical_formula_sum '[Er4 Zr4 Cr8]' _cell_volume [299.3686] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Cr Cr2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm003026434

V(PtBr)2

data_[V2Pt4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7033] _cell_length_b [6.7033] _cell_length_c [4.9269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [V(PtBr)2] _chemical_formula_sum '[V2 Pt4 Br4]' _cell_volume [221.3893] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.0000 1 Pt Pt1 4 0.1443 0.3557 0.0000 1 Br Br2 4 0.2034 0.2966 0.5000 1 ]

ALEX_PBE

agm004377234

ZnSi2Au

data_[Zn1Si2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.8778] _cell_length_b [2.8778] _cell_length_c [7.6454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnSi2Au] _chemical_formula_sum '[Zn1 Si2 Au1]' _cell_volume [63.3180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.4943 1 Si Si1 1 0.0000 0.0000 0.2511 1 Si Si2 1 0.5000 0.5000 0.0036 1 Au Au3 1 0.0000 0.0000 0.7510 1 ]

ALEX_PBE

agm001851840

Ca2Ho

data_[Ca4Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7326] _cell_length_b [3.7326] _cell_length_c [16.2562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2Ho] _chemical_formula_sum '[Ca4 Ho2]' _cell_volume [226.4829] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3407 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm002162876

ErMo2

data_[Er8Mo16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.6665] _cell_length_b [7.6665] _cell_length_c [7.6665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ErMo2] _chemical_formula_sum '[Er8 Mo16]' _cell_volume [450.5951] _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 [ Er Er0 8 0.0000 0.0000 0.0000 1 Mo Mo1 16 0.1250 0.1250 0.6250 1 ]

ALEX_PBE

agm004407908

Be2AlAu

data_[Be4Al2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0933] _cell_length_b [3.1254] _cell_length_c [4.2790] _cell_angle_alpha [90.0000] _cell_angle_beta [102.6433] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Be2AlAu] _chemical_formula_sum '[Be4 Al2 Au2]' _cell_volume [105.6106] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2463 0.5000 0.7461 1 Al Al1 2 0.0000 0.5000 0.0000 1 Au Au2 2 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm002202162

Sr3NiC4

data_[Sr6Ni2C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.2381] _cell_length_b [3.7871] _cell_length_c [4.6290] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5581] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr3NiC4] _chemical_formula_sum '[Sr6 Ni2 C8]' _cell_volume [279.8466] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1735 0.5000 0.2144 1 Sr Sr1 2 0.0000 0.5000 0.5000 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 C C3 4 0.0922 0.0000 0.8392 1 C C4 4 0.1568 0.0000 0.7057 1 ]

ALEX_PBE

agm001286764

GaFeNiGe

data_[Ga4Fe4Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8580] _cell_length_b [5.8580] _cell_length_c [5.8580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GaFeNiGe] _chemical_formula_sum '[Ga4 Fe4 Ni4 Ge4]' _cell_volume [201.0264] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.2500 0.2500 0.7500 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm002223526

YbNiN3

data_[Yb4Ni4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1257] _cell_length_b [3.7232] _cell_length_c [7.4284] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2447] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YbNiN3] _chemical_formula_sum '[Yb4 Ni4 N12]' _cell_volume [293.8745] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.1717 0.0000 0.8156 1 Ni Ni1 4 0.0449 0.5000 0.1546 1 N N2 4 0.1108 0.5000 0.3923 1 N N3 4 0.1287 0.5000 0.9735 1 N N4 4 0.1478 0.5000 0.5560 1 ]

ALEX_PBE

agm005514777

Mn2Si

data_[Mn8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6122] _cell_length_b [4.6122] _cell_length_c [7.6094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Mn2Si] _chemical_formula_sum '[Mn8 Si4]' _cell_volume [140.1849] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.1764 0.3528 0.7500 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Si Si2 4 0.3333 0.6667 0.0701 1 ]

ALEX_PBE

agm005877515

La(PrEr)3

data_[La6Pr18Er18] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.4732] _cell_length_b [9.4732] _cell_length_c [18.8061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La(PrEr)3] _chemical_formula_sum '[La6 Pr18 Er18]' _cell_volume [1461.5831] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.4099 1 Pr Pr1 18 0.0479 0.2399 0.0774 1 Er Er2 18 0.0482 0.2345 0.2604 1 ]

ALEX_PBE

agm002564520

Sb3PtO

data_[Sb3Pt1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6916] _cell_length_b [4.6916] _cell_length_c [4.6916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sb3PtO] _chemical_formula_sum '[Sb3 Pt1 O1]' _cell_volume [103.2671] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 3 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.5000 0.5000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004791447

Dy4GaCuRu2

data_[Dy12Ga3Cu3Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8965] _cell_length_b [4.8965] _cell_length_c [23.9761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy4GaCuRu2] _chemical_formula_sum '[Dy12 Ga3 Cu3 Ru6]' _cell_volume [497.8279] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.0000 0.1271 1 Dy Dy1 6 0.0000 0.0000 0.3776 1 Ga Ga2 3 0.0000 0.0000 0.0000 1 Cu Cu3 3 -0.0000 -0.0000 0.5000 1 Ru Ru4 6 0.0000 0.0000 0.2512 1 ]

ALEX_PBE

agm004802500

Li2AcMgZn4

data_[Li6Ac3Mg3Zn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4645] _cell_length_b [4.4645] _cell_length_c [28.6782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2AcMgZn4] _chemical_formula_sum '[Li6 Ac3 Mg3 Zn12]' _cell_volume [495.0165] _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 0.2286 1 Ac Ac1 3 0.0000 0.0000 0.0000 1 Mg Mg2 3 -0.0000 -0.0000 0.5000 1 Zn Zn3 6 0.0000 0.0000 0.1181 1 Zn Zn4 6 0.0000 0.0000 0.4059 1 ]

OQMD

1462062

CoB4Ir

data_[Co1B4Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.0362] _cell_length_b [3.0362] _cell_length_c [6.1863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CoB4Ir] _chemical_formula_sum '[Co1 B4 Ir1]' _cell_volume [49.3878] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 B B1 4 0.3333 0.6667 0.2292 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002095949

KLiSi

data_[K4Li4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.6835] _cell_length_b [3.9497] _cell_length_c [5.9353] _cell_angle_alpha [90.0000] _cell_angle_beta [92.2168] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KLiSi] _chemical_formula_sum '[K4 Li4 Si4]' _cell_volume [320.5386] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0102 0.5000 0.0509 1 K K1 2 0.4084 0.5000 0.5504 1 Li Li2 2 0.1616 0.5000 0.6208 1 Li Li3 2 0.2135 0.0000 0.3110 1 Si Si4 2 0.2513 0.0000 0.8214 1 Si Si5 2 0.2729 0.5000 0.0506 1 ]

OQMD

1007253

Zr3(CrCo)2

data_[Zr9Cr6Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4767] _cell_length_b [4.4767] _cell_length_c [21.7803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Zr3(CrCo)2] _chemical_formula_sum '[Zr9 Cr6 Co6]' _cell_volume [378.0216] _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 [ Zr Zr0 3 0.0000 0.0000 0.1324 1 Zr Zr1 3 0.0000 0.0000 0.3741 1 Zr Zr2 3 0.0000 0.0000 0.6155 1 Cr Cr3 3 0.0000 0.0000 0.2504 1 Cr Cr4 3 0.0000 0.0000 0.7559 1 Co Co5 3 0.0000 0.0000 0.0044 1 Co Co6 3 0.0000 0.0000 0.4923 1 ]

ALEX_PBE

agm005203389

PaCdInN

data_[Pa2Cd2In2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0616] _cell_length_b [4.0616] _cell_length_c [10.3828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PaCdInN] _chemical_formula_sum '[Pa2 Cd2 In2 N2]' _cell_volume [171.2772] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.5000 0.8946 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.2836 1 N N3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005679515

Li5(TbZn6)2

data_[Li15Tb6Zn36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0094] _cell_length_b [9.0094] _cell_length_c [13.1087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li5(TbZn6)2] _chemical_formula_sum '[Li15 Tb6 Zn36]' _cell_volume [921.4728] _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 9 0.0000 0.5000 0.5000 1 Li Li1 6 0.0000 0.0000 0.0966 1 Tb Tb2 6 0.0000 0.0000 0.3465 1 Zn Zn3 18 0.0000 0.2970 0.0000 1 Zn Zn4 18 0.0022 0.5011 0.1528 1 ]

ALEX_PBE

agm005089146

InSnBiCl6

data_[In2Sn2Bi2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.3001] _cell_length_b [7.3001] _cell_length_c [13.7047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [InSnBiCl6] _chemical_formula_sum '[In2 Sn2 Bi2 Cl12]' _cell_volume [632.4948] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.0000 1 Sn Sn1 2 0.3333 0.6667 0.2500 1 Bi Bi2 2 0.3333 0.6667 0.7500 1 Cl Cl3 12 0.0141 0.3705 0.6351 1 ]

MP

mp-1187300

Tb3Pm

data_[Tb6Pm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0726] _cell_length_b [5.0726] _cell_length_c [10.1576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb3Pm] _chemical_formula_sum '[Tb6 Pm2]' _cell_volume [261.3717] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.2500 1 Tb Tb1 2 0.0000 0.0000 0.5000 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002723069

HfCu2P

data_[Hf4Cu8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2139] _cell_length_b [6.2139] _cell_length_c [6.2139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfCu2P] _chemical_formula_sum '[Hf4 Cu8 P4]' _cell_volume [239.9319] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Cu Cu1 8 0.2500 0.2500 0.2500 1 P P2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004680498

Ba5Hf(N2F)2

data_[Ba10Hf2N8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.9027] _cell_length_b [10.7022] _cell_length_c [6.4808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ba5Hf(N2F)2] _chemical_formula_sum '[Ba10 Hf2 N8 F4]' _cell_volume [548.1212] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2203 0.1801 0.8944 1 Ba Ba1 2 0.5000 0.0000 0.4055 1 Hf Hf2 2 0.0000 0.0000 0.4171 1 N N3 4 0.0000 0.1585 0.2271 1 N N4 4 0.2153 0.0000 0.6066 1 F F5 4 0.5000 0.2088 0.1690 1 ]

ALEX_PBE

agm003592522

Ac(SnAu)4

data_[Ac2Sn8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.8972] _cell_length_b [9.8972] _cell_length_c [4.8956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ac(SnAu)4] _chemical_formula_sum '[Ac2 Sn8 Au8]' _cell_volume [479.5473] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Sn Sn1 8 0.1410 0.3436 0.0000 1 Au Au2 8 0.0784 0.2083 0.5000 1 ]

ALEX_PBE

agm004779354

LiPm(PrS2)2

data_[Li1Pm1Pr2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9777] _cell_length_b [4.0450] _cell_length_c [6.9827] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5148] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiPm(PrS2)2] _chemical_formula_sum '[Li1 Pm1 Pr2 S4]' _cell_volume [185.7660] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pm Pm1 1 0.0000 0.0000 0.0000 1 Pr Pr2 1 0.0000 0.5000 0.5000 1 Pr Pr3 1 0.5000 0.0000 0.5000 1 S S4 2 0.2530 0.5000 0.2392 1 S S5 2 0.2576 0.0000 0.7614 1 ]

ALEX_SCAN

agm002171583

K2ZrO3

data_[K8Zr4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.4547] _cell_length_b [6.9304] _cell_length_c [5.8401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [K2ZrO3] _chemical_formula_sum '[K8 Zr4 O12]' _cell_volume [423.1519] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1636 0.3613 0.7284 1 Zr Zr1 4 0.0000 0.0923 0.2662 1 O O2 8 0.1284 0.0221 0.0020 1 O O3 4 0.0000 0.3621 0.3331 1 ]

OQMD

1116386

ZrGa2Ni

data_[Zr4Ga8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3407] _cell_length_b [6.3407] _cell_length_c [6.3407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrGa2Ni] _chemical_formula_sum '[Zr4 Ga8 Ni4]' _cell_volume [254.9287] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Ni Ni3 4 0.0000 0.0000 0.5000 1 ]

OQMD

981894

CsLaTc

data_[Cs4La4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1672] _cell_length_b [7.1672] _cell_length_c [7.1672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsLaTc] _chemical_formula_sum '[Cs4 La4 Tc4]' _cell_volume [368.1664] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 La La1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004949935

NbAg(BiO3)2

data_[Nb2Ag2Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7178] _cell_length_b [5.7608] _cell_length_c [10.9453] _cell_angle_alpha [90.0000] _cell_angle_beta [120.3070] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NbAg(BiO3)2] _chemical_formula_sum '[Nb2 Ag2 Bi4 O12]' _cell_volume [311.2542] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.5000 0.0000 0.0000 1 Bi Bi2 4 0.2933 0.5038 0.7901 1 O O3 4 0.0127 0.1890 0.3449 1 O O4 4 0.2762 0.2157 0.6482 1 O O5 4 0.3206 0.6800 0.0182 1 ]

ALEX_PBE

agm001574635

Re2SbMoF

data_[Re2Sb1Mo1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4857] _cell_length_b [4.4857] _cell_length_c [4.1402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Re2SbMoF] _chemical_formula_sum '[Re2 Sb1 Mo1 F1]' _cell_volume [83.3086] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002832158

RbGaOs2

data_[Rb4Ga4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.7803] _cell_length_b [4.7803] _cell_length_c [18.0714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [RbGaOs2] _chemical_formula_sum '[Rb4 Ga4 Os8]' _cell_volume [412.9531] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 4 0.0000 0.0000 0.5000 1 Os Os2 8 0.0475 0.7500 0.6250 1 ]

ALEX_PBE

agm005930112

Pm3Si3Ir

data_[Pm12Si12Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1376] _cell_length_b [10.8260] _cell_length_c [13.2985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pm3Si3Ir] _chemical_formula_sum '[Pm12 Si12 Ir4]' _cell_volume [595.6966] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.0000 0.2798 0.1020 1 Pm Pm1 4 0.0000 0.0168 0.7500 1 Si Si2 8 0.0000 0.4353 0.5916 1 Si Si3 4 0.0000 0.3112 0.7500 1 Ir Ir4 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004209813

BaMgRh2

data_[Ba2Mg2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1951] _cell_length_b [5.0511] _cell_length_c [10.7287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BaMgRh2] _chemical_formula_sum '[Ba2 Mg2 Rh4]' _cell_volume [173.1493] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4882 1 Mg Mg1 2 0.0000 0.0000 0.2822 1 Rh Rh2 2 0.0000 0.0000 0.7149 1 Rh Rh3 2 0.0000 0.5000 0.0147 1 ]

ALEX_PBE

agm004625258

Na3Mn2WO6

data_[Na6Mn4W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3929] _cell_length_b [9.1991] _cell_length_c [5.6639] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9092] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Mn2WO6] _chemical_formula_sum '[Na6 Mn4 W2 O12]' _cell_volume [267.3707] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1671 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Mn Mn2 4 0.0000 0.3311 0.0000 1 W W3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2450 0.1748 0.2013 1 O O5 4 0.2177 0.5000 0.1993 1 ]

ALEX_PBE

agm001533501

RbHf2IrF

data_[Rb1Hf2Ir1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4683] _cell_length_b [4.4683] _cell_length_c [5.3277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbHf2IrF] _chemical_formula_sum '[Rb1 Hf2 Ir1 F1]' _cell_volume [106.3705] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Hf Hf1 2 0.0000 0.5000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]

OQMD

1381739

LuTlHgSe3

data_[Lu2Tl2Hg2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.2341] _cell_length_b [4.1618] _cell_length_c [10.4987] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9769] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LuTlHgSe3] _chemical_formula_sum '[Lu2 Tl2 Hg2 Se6]' _cell_volume [342.2159] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.1851 0.2500 0.6359 1 Tl Tl1 2 0.2356 0.7500 0.2202 1 Hg Hg2 2 0.4220 0.7500 0.8829 1 Se Se3 2 0.0468 0.2500 0.3611 1 Se Se4 2 0.2372 0.2500 0.9337 1 Se Se5 2 0.4219 0.7500 0.6325 1 ]

ALEX_SCAN

agm004395889

NiSbRh2

data_[Ni1Sb1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2931] _cell_length_b [3.2931] _cell_length_c [5.4096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NiSbRh2] _chemical_formula_sum '[Ni1 Sb1 Rh2]' _cell_volume [58.6636] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.7766 1 Sb Sb1 1 0.5000 0.5000 0.4979 1 Rh Rh2 1 0.0000 0.0000 0.2548 1 Rh Rh3 1 0.5000 0.5000 0.9707 1 ]

ALEX_PBE

agm001512242

Ba2NbCoBr

data_[Ba2Nb1Co1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1865] _cell_length_b [6.1865] _cell_length_c [4.4456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2NbCoBr] _chemical_formula_sum '[Ba2 Nb1 Co1 Br1]' _cell_volume [170.1451] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005557594

Sm2Pd2Au3

data_[Sm4Pd4Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8081] _cell_length_b [4.1938] _cell_length_c [8.4039] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1121] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm2Pd2Au3] _chemical_formula_sum '[Sm4 Pd4 Au6]' _cell_volume [310.3922] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2036 0.0000 0.2664 1 Pd Pd1 4 0.1580 0.0000 0.8917 1 Au Au2 4 0.0359 0.5000 0.3590 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm001490310

MgZnInRe2

data_[Mg1Zn1In1Re2] 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 In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9792] _cell_length_b [4.9792] _cell_length_c [4.8845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgZnInRe2] _chemical_formula_sum '[Mg1 Zn1 In1 Re2]' _cell_volume [121.0970] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 In In2 1 0.5000 0.5000 0.0000 1 Re Re3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm002330307

Be2NbSi2

data_[Be4Nb2Si4] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.5215] _cell_length_b [3.5215] _cell_length_c [10.3475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Be2NbSi2] _chemical_formula_sum '[Be4 Nb2 Si4]' _cell_volume [128.3160] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 1 Be Be1 2 0.0000 0.5000 0.1488 1 Nb Nb2 2 0.0000 0.5000 0.7058 1 Si Si3 2 0.0000 0.0000 0.0000 1 Si Si4 2 0.0000 0.5000 0.3601 1 ]

ALEX_PBE

agm002894983

SrHf2Hg

data_[Sr4Hf8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3589] _cell_length_b [4.3589] _cell_length_c [22.7870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrHf2Hg] _chemical_formula_sum '[Sr4 Hf8 Hg4]' _cell_volume [432.9602] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Hf Hf1 8 0.2311 0.2500 0.1250 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm003230227

Cr2Tc

data_[Cr16Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6903] _cell_length_b [4.6903] _cell_length_c [15.2982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Cr2Tc] _chemical_formula_sum '[Cr16 Tc8]' _cell_volume [291.4522] _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 [ Cr Cr0 6 0.0000 0.5000 0.0000 1 Cr Cr1 6 0.1634 0.8366 0.7500 1 Cr Cr2 4 0.3333 0.6667 0.8773 1 Tc Tc3 4 0.0000 0.0000 0.0956 1 Tc Tc4 4 0.3333 0.6667 0.1563 1 ]

ALEX_PBE

agm002446580

TiNiCl3

data_[Ti1Ni1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6490] _cell_length_b [4.6490] _cell_length_c [4.6490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TiNiCl3] _chemical_formula_sum '[Ti1 Ni1 Cl3]' _cell_volume [100.4805] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Cl Cl2 3 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002108936

NaZrGe2

data_[Na4Zr4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.3216] _cell_length_b [16.9390] _cell_length_c [3.0928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NaZrGe2] _chemical_formula_sum '[Na4 Zr4 Ge8]' _cell_volume [331.1780] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Na Na1 2 0.0000 0.5000 0.0000 1 Zr Zr2 4 0.0000 0.2703 0.0000 1 Ge Ge3 8 0.2039 0.8625 0.5000 1 ]

ALEX_PBE

agm003741061

CuAsCl4

data_[Cu2As2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P222] _cell_length_a [5.5372] _cell_length_b [5.5592] _cell_length_c [11.8505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [16] _chemical_formula_structural [CuAsCl4] _chemical_formula_sum '[Cu2 As2 Cl8]' _cell_volume [364.7945] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.5000 0.0000 0.5000 1 As As2 1 0.0000 0.0000 0.5000 1 As As3 1 0.0000 0.5000 0.0000 1 Cl Cl4 4 0.2435 0.2385 0.1181 1 Cl Cl5 4 0.2623 0.2437 0.6181 1 ]