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	agm003388455	Li2Ag2Bi	data_[Li8Ag8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3240] _cell_length_b [4.2516] _cell_length_c [9.8019] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1198] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Ag2Bi] _chemical_formula_sum '[Li8 Ag8 Bi4]' _cell_volume [388.4920] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0513 0.5000 0.6392 1 Li Li1 4 0.1450 0.5000 0.9493 1 Ag Ag2 4 0.0431 0.0000 0.1397 1 Ag Ag3 4 0.1424 0.0000 0.4521 1 Bi Bi4 4 0.2434 0.5000 0.2486 1 ]
OQMD	1106832	TaBe	data_[Ta4Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.8019] _cell_length_b [4.8019] _cell_length_c [4.8019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaBe] _chemical_formula_sum '[Ta4 Be4]' _cell_volume [110.7212] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Be Be1 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001836867	PuWC	data_[Pu2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.9586] _cell_length_b [2.9586] _cell_length_c [11.0015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuWC] _chemical_formula_sum '[Pu2 W2 C2]' _cell_volume [96.3024] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.9917 1 W W1 2 0.0000 0.0000 0.2754 1 C C2 2 0.0000 0.0000 0.7329 1 ]
ALEX_PBE	agm001209838	Sm2InPb	data_[Sm2In1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0806] _cell_length_b [5.0806] _cell_length_c [4.4466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm2InPb] _chemical_formula_sum '[Sm2 In1 Pb1]' _cell_volume [114.7811] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005505043	Cr4Os5	data_[Cr8Os10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.9943] _cell_length_b [7.9943] _cell_length_c [3.7833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cr4Os5] _chemical_formula_sum '[Cr8 Os10]' _cell_volume [241.7854] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.0000 0.3314 0.0000 1 Os Os1 8 0.1681 0.1681 0.5000 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
OQMD	559095	Rb2BeCo	data_[Rb8Be4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1724] _cell_length_b [8.1724] _cell_length_c [8.1724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2BeCo] _chemical_formula_sum '[Rb8 Be4 Co4]' _cell_volume [545.8188] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Be Be1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002810012	Ca2MoAs	data_[Ca8Mo4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [10.3815] _cell_length_b [10.3815] _cell_length_c [4.8386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ca2MoAs] _chemical_formula_sum '[Ca8 Mo4 As4]' _cell_volume [521.4842] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.1034 0.2500 0.6250 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005125150	BaLa2P	data_[Ba3La6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1777] _cell_length_b [4.1777] _cell_length_c [31.7616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaLa2P] _chemical_formula_sum '[Ba3 La6 P3]' _cell_volume [480.0784] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.4998 1 La La1 3 0.0000 0.0000 0.7181 1 La La2 3 0.0000 0.0000 0.9485 1 P P3 3 0.0000 0.0000 0.3336 1 ]
ALEX_PBE	agm002223346	CaPtN3	data_[Ca4Pt4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7050] _cell_length_b [13.9889] _cell_length_c [3.4118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CaPtN3] _chemical_formula_sum '[Ca4 Pt4 N12]' _cell_volume [272.2846] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1680 0.0000 1 Pt Pt1 4 0.0000 0.3541 0.5000 1 N N2 8 0.2491 0.4566 0.5000 1 N N3 4 0.2500 0.2500 0.5000 1 ]
OQMD	442523	Ca2VIn	data_[Ca8V4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5311] _cell_length_b [7.5311] _cell_length_c [7.5311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2VIn] _chemical_formula_sum '[Ca8 V4 In4]' _cell_volume [427.1500] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002931997	Mg2Nb2Pt	data_[Mg4Nb4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6983] _cell_length_b [3.6983] _cell_length_c [14.6194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg2Nb2Pt] _chemical_formula_sum '[Mg4 Nb4 Pt2]' _cell_volume [199.9552] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.5000 0.2500 1 Nb Nb1 4 0.0000 0.0000 0.4185 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm002236450	URu	data_[U2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.4622] _cell_length_b [2.9667] _cell_length_c [5.1213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [URu] _chemical_formula_sum '[U2 Ru2]' _cell_volume [67.7975] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.2500 0.5000 0.1733 1 Ru Ru1 2 0.2500 0.0000 0.6774 1 ]
ALEX_PBE	agm005031628	Ba3AsBrO	data_[Ba6As2Br2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.8906] _cell_length_b [4.6490] _cell_length_c [10.5867] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5268] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ba3AsBrO] _chemical_formula_sum '[Ba6 As2 Br2 O2]' _cell_volume [480.0721] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0759 0.7500 0.8541 1 Ba Ba1 2 0.3372 0.7500 0.4780 1 Ba Ba2 2 0.3814 0.2500 0.1715 1 As As3 2 0.1540 0.7500 0.1622 1 Br Br4 2 0.3250 0.2500 0.7853 1 O O5 2 0.4181 0.2500 0.4044 1 ]
JARVIS-DFT	JVASP-115373	TlPS	data_[Tl1P1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2334] _cell_length_b [4.2334] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TlPS] _chemical_formula_sum '[Tl1 P1 S1]' _cell_volume [151.7412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.7067 1 P P1 1 0.0000 0.0000 0.2555 1 S S2 1 0.0000 0.0000 0.0152 1 ]
ALEX_PBE	agm004152280	LaRhAu	data_[La1Rh1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5729] _cell_length_b [4.5729] _cell_length_c [3.8983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LaRhAu] _chemical_formula_sum '[La1 Rh1 Au1]' _cell_volume [70.5980] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.0000 1 Rh Rh1 1 0.6667 0.3333 0.5000 1 Au Au2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003850767	Ta2NiTe	data_[Ta2Ni1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.2319] _cell_length_b [3.7214] _cell_length_c [5.9499] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8180] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ta2NiTe] _chemical_formula_sum '[Ta2 Ni1 Te1]' _cell_volume [70.7140] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4578 0.0000 0.7195 1 Ni Ni1 1 0.0000 0.5000 0.5000 1 Te Te2 1 0.0000 0.5000 0.0000 1 ]
MP	mp-1222455	Li3MnP2	data_[Li3Mn1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9580] _cell_length_b [3.9580] _cell_length_c [5.6262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Li3MnP2] _chemical_formula_sum '[Li3 Mn1 P2]' _cell_volume [88.1400] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Li Li1 1 0.5000 0.5000 0.0000 1 Li Li2 1 0.5000 0.5000 0.5000 1 Mn Mn3 1 0.0000 0.0000 0.5000 1 P P4 2 0.0000 0.5000 0.2891 1 ]
ALEX_PBE	agm002942975	Sb2TeW2	data_[Sb4Te2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6402] _cell_length_b [4.6402] _cell_length_c [11.1212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sb2TeW2] _chemical_formula_sum '[Sb4 Te2 W4]' _cell_volume [239.4537] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.5000 0.2500 1 Te Te1 2 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.0000 0.3894 1 ]
ALEX_PBE	agm005776211	La3TmMg	data_[La12Tm4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [23.1195] _cell_length_b [3.5353] _cell_length_c [8.6527] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1605] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3TmMg] _chemical_formula_sum '[La12 Tm4 Mg4]' _cell_volume [675.7397] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0252 0.0000 0.2144 1 La La1 4 0.1239 0.5000 0.0132 1 La La2 4 0.1733 0.0000 0.4497 1 Tm Tm3 4 0.2381 0.5000 0.8234 1 Mg Mg4 4 0.0717 0.5000 0.5966 1 ]
ALEX_PBE	agm004445028	MnF	data_[Mn6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.2806] _cell_length_b [10.5733] _cell_length_c [5.2360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [MnF] _chemical_formula_sum '[Mn6 F6]' _cell_volume [181.6154] _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 [ Mn Mn0 4 0.0000 0.2989 0.2872 1 Mn Mn1 2 0.0000 0.0000 0.3212 1 F F2 4 0.0000 0.1420 0.9827 1 F F3 2 0.0000 0.5000 0.3879 1 ]
OQMD	1112042	Sr2ZnFe	data_[Sr8Zn4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2187] _cell_length_b [7.2187] _cell_length_c [7.2187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr2ZnFe] _chemical_formula_sum '[Sr8 Zn4 Fe4]' _cell_volume [376.1607] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Sr Sr1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Fe Fe3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm004737084	Sr4Pu3TcN8	data_[Sr12Pu9Tc3N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pu 1.2800 1.7500 0.9675 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.9181] _cell_length_b [6.9181] _cell_length_c [17.6752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr4Pu3TcN8] _chemical_formula_sum '[Sr12 Pu9 Tc3 N24]' _cell_volume [732.6030] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 9 0.0000 0.5000 0.5000 1 Sr Sr1 3 -0.0000 -0.0000 0.5000 1 Pu Pu2 9 0.0000 0.5000 0.0000 1 Tc Tc3 3 -0.0000 -0.0000 0.0000 1 N N4 18 0.0001 0.5000 0.2673 1 N N5 6 0.0000 0.0000 0.2676 1 ]
OQMD	1731814	Pr2I3N	data_[Pr8I12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.7129] _cell_length_b [14.8846] _cell_length_c [6.7000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Pr2I3N] _chemical_formula_sum '[Pr8 I12 N4]' _cell_volume [769.1791] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.1569 0.0831 0.5000 1 I I1 8 0.1861 0.7997 0.5000 1 I I2 4 0.0000 0.5000 0.2500 1 N N3 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE	agm004697903	Rb3Sm3DyTe8	data_[Rb9Sm9Dy3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9627] _cell_length_b [8.9627] _cell_length_c [26.5494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3Sm3DyTe8] _chemical_formula_sum '[Rb9 Sm9 Dy3 Te24]' _cell_volume [1847.0042] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.0000 1 Sm Sm1 9 0.0000 0.5000 0.5000 1 Dy Dy2 3 0.0000 0.0000 0.5000 1 Te Te3 18 0.0033 0.5017 0.2334 1 Te Te4 6 0.0000 0.0000 0.2347 1 ]
ALEX_SCAN	agm004360738	Ag2As	data_[Ag2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5997] _cell_length_b [4.5997] _cell_length_c [2.8594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ag2As] _chemical_formula_sum '[Ag2 As1]' _cell_volume [52.3920] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.3333 0.6667 0.7493 1 As As1 1 0.0000 0.0000 0.0000 1 ]
MP	mp-1218705	Sr2TaFeO6	data_[Sr8Ta4Fe4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0297] _cell_length_b [8.0297] _cell_length_c [8.0297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2TaFeO6] _chemical_formula_sum '[Sr8 Ta4 Fe4 O24]' _cell_volume [517.7151] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2482 1 ]
ALEX_SCAN	agm003781188	KZrAg2	data_[K2Zr2Ag4] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8650] _cell_length_b [5.3690] _cell_length_c [11.6387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KZrAg2] _chemical_formula_sum '[K2 Zr2 Ag4]' _cell_volume [179.0295] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.4850 1 Zr Zr1 2 0.0000 0.0000 0.2838 1 Ag Ag2 2 0.0000 0.0000 0.7198 1 Ag Ag3 2 0.0000 0.5000 0.0113 1 ]
ALEX_PBE	agm004281464	SiIrPb2	data_[Si2Ir2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.5663] _cell_length_b [7.9486] _cell_length_c [3.2850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SiIrPb2] _chemical_formula_sum '[Si2 Ir2 Pb4]' _cell_volume [171.4532] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.0000 0.5000 0.5000 1 Ir Ir1 2 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE	agm005779166	Tl12InSn2	data_[Tl24In2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.5261] _cell_length_b [6.5261] _cell_length_c [24.2627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [Tl12InSn2] _chemical_formula_sum '[Tl24 In2 Sn4]' _cell_volume [1033.3613] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.1755 0.3245 0.4388 1 Tl Tl1 8 0.2486 0.2514 0.9009 1 Tl Tl2 4 0.0000 0.0000 0.2106 1 Tl Tl3 4 0.0000 0.0000 0.3416 1 In In4 2 0.0000 0.5000 0.0000 1 Sn Sn5 4 0.0000 0.5000 0.2016 1 ]
ALEX_PBE	agm002680653	SrLa2H	data_[Sr4La8H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0803] _cell_length_b [8.0803] _cell_length_c [8.0803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrLa2H] _chemical_formula_sum '[Sr4 La8 H4]' _cell_volume [527.5657] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 8 0.2500 0.2500 0.2500 1 H H2 4 0.0000 0.0000 0.0000 1 ]
MP	mp-865001	HfScOs2	data_[Hf4Sc4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4729] _cell_length_b [6.4729] _cell_length_c [6.4729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfScOs2] _chemical_formula_sum '[Hf4 Sc4 Os8]' _cell_volume [271.1991] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 4 0.0000 0.0000 0.0000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm003502042	Ag6BiPd2	data_[Ag12Bi2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9863] _cell_length_b [8.0277] _cell_length_c [14.3224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ag6BiPd2] _chemical_formula_sum '[Ag12 Bi2 Pd4]' _cell_volume [343.3477] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 8 0.0000 0.3195 0.1762 1 Ag Ag1 4 0.0000 0.1660 0.0000 1 Bi Bi2 2 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.5000 0.3495 1 ]
ALEX_PBE	agm002356912	Ca2Mn3Si	data_[Ca4Mn6Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [5.5396] _cell_length_b [5.5396] _cell_length_c [8.5899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ca2Mn3Si] _chemical_formula_sum '[Ca4 Mn6 Si2]' _cell_volume [228.2870] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.9413 1 Mn Mn1 6 0.1571 0.3141 0.2500 1 Si Si2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003755527	BaNdCl4	data_[Ba4Nd4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3823] _cell_length_b [13.5055] _cell_length_c [6.7946] _cell_angle_alpha [90.0000] _cell_angle_beta [123.2170] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaNdCl4] _chemical_formula_sum '[Ba4 Nd4 Cl16]' _cell_volume [720.2842] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3623 0.2500 1 Nd Nd1 4 0.0000 0.0034 0.7500 1 Cl Cl2 8 0.1110 0.8310 0.0744 1 Cl Cl3 8 0.2098 0.5585 0.2760 1 ]
ALEX_PBE	agm002788936	AlCd2Pt	data_[Al4Cd8Pt4] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.0541] _cell_length_b [9.0541] _cell_length_c [4.8304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlCd2Pt] _chemical_formula_sum '[Al4 Cd8 Pt4]' _cell_volume [395.9747] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.1516 0.2500 0.6250 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002786871	Hf2AgW	data_[Hf8Ag4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1442] _cell_length_b [4.1442] _cell_length_c [19.3050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hf2AgW] _chemical_formula_sum '[Hf8 Ag4 W4]' _cell_volume [331.5527] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2404 0.2500 0.1250 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001048375	LiAlOs	data_[Li4Al4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.9316] _cell_length_b [4.2422] _cell_length_c [5.2206] _cell_angle_alpha [90.0000] _cell_angle_beta [123.5990] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiAlOs] _chemical_formula_sum '[Li4 Al4 Os4]' _cell_volume [164.7572] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1140 0.5000 0.8056 1 Li Li1 2 0.4744 0.5000 0.8081 1 Al Al2 2 0.1335 0.5000 0.3133 1 Al Al3 2 0.2775 0.0000 0.7800 1 Os Os4 2 0.3027 0.0000 0.3079 1 Os Os5 2 0.4500 0.5000 0.2792 1 ]
ALEX_PBE	agm003376547	Ce3Ga8Os3	data_[Ce6Ga16Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2723] _cell_length_b [9.8801] _cell_length_c [12.4159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce3Ga8Os3] _chemical_formula_sum '[Ce6 Ga16 Os6]' _cell_volume [524.0911] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.5000 0.1656 1 Ce Ce1 2 0.0000 0.5000 0.5000 1 Ga Ga2 8 0.0000 0.1316 0.1697 1 Ga Ga3 8 0.0000 0.2186 0.3775 1 Os Os4 4 0.0000 0.2820 0.0000 1 Os Os5 2 0.0000 0.0000 0.5000 1 ]
QE_TB	JQE-512252	TlHg	data_[Tl2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.9575] _cell_length_b [2.9745] _cell_length_c [5.6703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [TlHg] _chemical_formula_sum '[Tl2 Hg2]' _cell_volume [100.4819] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.2500 0.0000 0.9940 1 Hg Hg1 2 0.2500 0.0000 0.4945 1 ]
ALEX_PBE	agm004130014	ZrOs2Pb	data_[Zr3Os6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1220] _cell_length_b [3.1220] _cell_length_c [27.3531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZrOs2Pb] _chemical_formula_sum '[Zr3 Os6 Pb3]' _cell_volume [230.8873] _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 0.0000 1 Os Os1 6 0.0000 0.0000 0.2575 1 Pb Pb2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm003462106	Pm4SmCo2	data_[Pm8Sm2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.7594] _cell_length_b [16.9023] _cell_length_c [4.7062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm4SmCo2] _chemical_formula_sum '[Pm8 Sm2 Co4]' _cell_volume [378.5889] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.1645 0.5000 1 Pm Pm1 4 0.0000 0.3408 0.0000 1 Sm Sm2 2 0.0000 0.0000 0.0000 1 Co Co3 4 0.0000 0.4346 0.5000 1 ]
ALEX_PBE	agm001119792	Ba2AcPt	data_[Ba2Ac1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9512] _cell_length_b [3.9512] _cell_length_c [10.4718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2AcPt] _chemical_formula_sum '[Ba2 Ac1 Pt1]' _cell_volume [163.4832] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.1741 1 Ac Ac1 1 0.5000 0.5000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm001807620	NaSbTe2Se	data_[Na1Sb1Te2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3685] _cell_length_b [5.3685] _cell_length_c [5.5288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaSbTe2Se] _chemical_formula_sum '[Na1 Sb1 Te2 Se1]' _cell_volume [159.3466] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003507754	Pr7Nd2Y	data_[Pr14Nd4Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.8542] _cell_length_b [17.1452] _cell_length_c [5.5647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr7Nd2Y] _chemical_formula_sum '[Pr14 Nd4 Y2]' _cell_volume [844.7503] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.1812 0.1105 0.5000 1 Pr Pr1 4 0.0000 0.2159 0.0000 1 Pr Pr2 2 0.0000 0.5000 0.5000 1 Nd Nd3 4 0.0000 0.2953 0.5000 1 Y Y4 2 0.0000 0.0000 0.0000 1 ]
JARVIS-DFT	JVASP-138762	Be2N	data_[Be2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.1312] _cell_length_b [3.1312] _cell_length_c [3.0242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Be2N] _chemical_formula_sum '[Be2 N1]' _cell_volume [25.6773] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.0000 1 N N1 1 0.0000 0.0000 0.0000 1 ]
JARVIS-DFT	JVASP-157208	TiCr2Mo	data_[Ti4Cr8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0150] _cell_length_b [6.0150] _cell_length_c [6.0150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiCr2Mo] _chemical_formula_sum '[Ti4 Cr8 Mo4]' _cell_volume [217.6218] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Cr Cr1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm003196494	CaMg5	data_[Ca1Mg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5603] _cell_length_b [3.5603] _cell_length_c [11.7379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaMg5] _chemical_formula_sum '[Ca1 Mg5]' _cell_volume [148.7866] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Mg Mg1 2 0.0000 0.0000 0.1535 1 Mg Mg2 2 0.5000 0.5000 0.3044 1 Mg Mg3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm001511480	KZr2GaBr	data_[K1Zr2Ga1Br1] 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 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1432] _cell_length_b [5.1432] _cell_length_c [5.4602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KZr2GaBr] _chemical_formula_sum '[K1 Zr2 Ga1 Br1]' _cell_volume [144.4375] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Zr Zr1 2 0.0000 0.5000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003666872	Th4AgHg7	data_[Th8Ag2Hg14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.2767] _cell_length_b [5.2078] _cell_length_c [9.8607] _cell_angle_alpha [90.0000] _cell_angle_beta [121.7144] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th4AgHg7] _chemical_formula_sum '[Th8 Ag2 Hg14]' _cell_volume [667.3558] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0651 0.5000 0.7555 1 Th Th1 4 0.2302 0.5000 0.2710 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.1002 0.0000 0.3452 1 Hg Hg4 4 0.1608 0.5000 0.5419 1 Hg Hg5 4 0.1836 0.0000 0.9745 1 Hg Hg6 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN	agm003811674	CoHgP2	data_[Co4Hg4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1972] _cell_length_b [6.1972] _cell_length_c [6.1972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CoHgP2] _chemical_formula_sum '[Co4 Hg4 P8]' _cell_volume [238.0028] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 4 0.0000 0.0000 0.5000 1 P P2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN	agm002149283	InIF	data_[In2I2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9477] _cell_length_b [3.9477] _cell_length_c [8.7839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [InIF] _chemical_formula_sum '[In2 I2 F2]' _cell_volume [136.8894] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.1639 1 I I1 2 0.0000 0.5000 0.6653 1 F F2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001840663	GdErBe	data_[Gd2Er2Be2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4572] _cell_length_b [3.4572] _cell_length_c [11.9967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [GdErBe] _chemical_formula_sum '[Gd2 Er2 Be2]' _cell_volume [143.3894] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.0000 0.0291 1 Er Er1 2 0.0000 0.0000 0.3004 1 Be Be2 2 0.0000 0.0000 0.6704 1 ]
ALEX_PBE	agm002785961	TiRuSe2	data_[Ti3Ru3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1844] _cell_length_b [3.1844] _cell_length_c [24.7625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TiRuSe2] _chemical_formula_sum '[Ti3 Ru3 Se6]' _cell_volume [217.4571] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 -0.0000 -0.0000 0.5000 1 Ru Ru1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.0962 1 ]
ALEX_PBE	agm001201618	CePa2Bi	data_[Ce1Pa2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6067] _cell_length_b [4.6067] _cell_length_c [4.9266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CePa2Bi] _chemical_formula_sum '[Ce1 Pa2 Bi1]' _cell_volume [104.5489] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Pa Pa1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005016261	AcMgCuGe2	data_[Ac2Mg2Cu2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3952] _cell_length_b [4.3952] _cell_length_c [11.1637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AcMgCuGe2] _chemical_formula_sum '[Ac2 Mg2 Cu2 Ge4]' _cell_volume [215.6547] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 2 0.0000 0.5000 0.2500 1 Cu Cu2 2 0.0000 0.5000 0.7500 1 Ge Ge3 4 0.0000 0.0000 0.3827 1 ]
ALEX_SCAN	agm002629048	Zr3ZnIr	data_[Zr3Zn1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9847] _cell_length_b [4.9847] _cell_length_c [4.9847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zr3ZnIr] _chemical_formula_sum '[Zr3 Zn1 Ir1]' _cell_volume [123.8530] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004041697	TcPb2Cl	data_[Tc2Pb4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0629] _cell_length_b [4.0629] _cell_length_c [12.9016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TcPb2Cl] _chemical_formula_sum '[Tc2 Pb4 Cl2]' _cell_volume [212.9715] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.5000 0.7500 1 Pb Pb1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.5000 0.2500 1 Cl Cl3 2 0.0000 0.0000 0.5000 1 ]
OQMD	500057	ThBe2Ga	data_[Th4Be8Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4438] _cell_length_b [6.4438] _cell_length_c [6.4438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThBe2Ga] _chemical_formula_sum '[Th4 Be8 Ga4]' _cell_volume [267.5641] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Be Be1 8 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001462885	LaNbRe2Te	data_[La1Nb1Re2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7807] _cell_length_b [4.7807] _cell_length_c [5.6686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaNbRe2Te] _chemical_formula_sum '[La1 Nb1 Re2 Te1]' _cell_volume [129.5552] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.5000 1 Re Re2 2 0.0000 0.5000 0.0000 1 Te Te3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm005984063	Li(DyPd2)2	data_[Li2Dy4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2990] _cell_length_b [4.2990] _cell_length_c [14.6290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li(DyPd2)2] _chemical_formula_sum '[Li2 Dy4 Pd8]' _cell_volume [270.3668] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.3499 1 Pd Pd2 4 0.0000 0.0000 0.1574 1 Pd Pd3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm006120280	Sc4PaCo5	data_[Sc4Pa1Co5] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2162] _cell_length_b [3.2162] _cell_length_c [15.6154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc4PaCo5] _chemical_formula_sum '[Sc4 Pa1 Co5]' _cell_volume [161.5273] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.2064 1 Sc Sc1 2 0.0000 0.0000 0.4019 1 Pa Pa2 1 0.0000 0.0000 0.0000 1 Co Co3 2 0.5000 0.5000 0.0926 1 Co Co4 2 0.5000 0.5000 0.3000 1 Co Co5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003756177	AcPr4Rh	data_[Ac4Pr16Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [6.1680] _cell_length_b [7.7967] _cell_length_c [17.1858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [AcPr4Rh] _chemical_formula_sum '[Ac4 Pr16 Rh4]' _cell_volume [826.4671] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.5000 0.2000 1 Pr Pr1 8 0.0000 0.2507 0.3884 1 Pr Pr2 4 0.0000 0.0000 0.1667 1 Pr Pr3 4 0.0000 0.2911 0.0000 1 Rh Rh4 4 0.2290 0.5000 0.5000 1 ]
ALEX_PBE	agm001486314	NbTlCu2H	data_[Nb1Tl1Cu2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8580] _cell_length_b [4.8580] _cell_length_c [5.6977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbTlCu2H] _chemical_formula_sum '[Nb1 Tl1 Cu2 H1]' _cell_volume [134.4635] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.5000 0.5000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003917329	CdMo2W	data_[Cd1Mo2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.7258] _cell_length_b [4.5652] _cell_length_c [5.5440] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8295] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CdMo2W] _chemical_formula_sum '[Cd1 Mo2 W1]' _cell_volume [67.5228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.2531 0.5000 0.7525 1 Mo Mo1 1 0.7529 0.5000 0.2515 1 Mo Mo2 1 0.9921 0.0000 0.0147 1 W W3 1 0.5019 0.0000 0.4813 1 ]
ALEX_PBE	agm003575409	Ba3CuH6	data_[Ba12Cu4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.3996] _cell_length_b [13.1119] _cell_length_c [5.6504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ba3CuH6] _chemical_formula_sum '[Ba12 Cu4 H24]' _cell_volume [770.4805] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1927 0.3854 0.9790 1 Ba Ba1 4 0.0000 0.1127 0.9554 1 Cu Cu2 4 0.0000 0.3032 0.5130 1 H H3 8 0.1280 0.2483 0.6415 1 H H4 8 0.1572 0.0047 0.2201 1 H H5 4 0.0000 0.2901 0.2211 1 H H6 4 0.0000 0.4255 0.6146 1 ]
ALEX_PBE	agm003475311	BaCu5Si2	data_[Ba2Cu10Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0510] _cell_length_b [6.8724] _cell_length_c [10.0280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaCu5Si2] _chemical_formula_sum '[Ba2 Cu10 Si4]' _cell_volume [279.1772] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Cu Cu1 8 0.0000 0.1789 0.3232 1 Si Si2 4 0.0000 0.5000 0.2335 1 Cu Cu3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm004672676	Ba3CeCu2O9	data_[Ba3Ce1Cu2O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8279] _cell_length_b [5.8279] _cell_length_c [7.2020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba3CeCu2O9] _chemical_formula_sum '[Ba3 Ce1 Cu2 O9]' _cell_volume [211.8409] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.6892 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Ce Ce2 1 0.0000 0.0000 0.5000 1 Cu Cu3 2 0.3333 0.6667 0.1614 1 O O4 6 0.1742 0.8258 0.3204 1 O O5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm002224268	Yb6In2NO	data_[Yb24In8N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.7104] _cell_length_b [9.7104] _cell_length_c [9.7104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Yb6In2NO] _chemical_formula_sum '[Yb24 In8 N4 O4]' _cell_volume [915.6224] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 24 0.0000 0.0000 0.2521 1 In In1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.5000 1 O O3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005805377	PmMoO3	data_[Pm2Mo2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.9577] _cell_length_b [3.4877] _cell_length_c [6.4738] _cell_angle_alpha [90.0000] _cell_angle_beta [97.1579] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PmMoO3] _chemical_formula_sum '[Pm2 Mo2 O6]' _cell_volume [133.4674] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.1139 0.2500 0.7790 1 Mo Mo1 2 0.4082 0.2500 0.3507 1 O O2 2 0.1058 0.2500 0.1470 1 O O3 2 0.2368 0.7500 0.5130 1 O O4 2 0.4962 0.2500 0.8038 1 ]
OQMD	546173	TaBi2Rh	data_[Ta4Bi8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9407] _cell_length_b [6.9407] _cell_length_c [6.9407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaBi2Rh] _chemical_formula_sum '[Ta4 Bi8 Rh4]' _cell_volume [334.3623] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Bi Bi1 8 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004705835	Pa4Co12B3Ir	data_[Pa8Co24B6Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 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 [Im-3m] _cell_length_a [8.1641] _cell_length_b [8.1641] _cell_length_c [8.1641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Pa4Co12B3Ir] _chemical_formula_sum '[Pa8 Co24 B6 Ir2]' _cell_volume [544.1619] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2500 0.2500 0.2500 1 Co Co1 12 0.0000 0.0000 0.2805 1 Co Co2 12 0.0000 0.2500 0.5000 1 B B3 6 0.0000 0.0000 0.5000 1 Ir Ir4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004961766	Rb2LiHgCl6	data_[Rb2Li1Hg1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0357] _cell_length_b [7.3003] _cell_length_c [7.4958] _cell_angle_alpha [94.0662] _cell_angle_beta [116.5487] _cell_angle_gamma [117.1123] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Rb2LiHgCl6] _chemical_formula_sum '[Rb2 Li1 Hg1 Cl6]' _cell_volume [287.7537] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0094 0.2598 0.2483 1 Li Li1 1 0.5000 0.5000 0.0000 1 Hg Hg2 1 0.5000 0.0000 0.5000 1 Cl Cl3 2 0.0528 0.3035 0.8249 1 Cl Cl4 2 0.3848 0.1890 0.6954 1 Cl Cl5 2 0.4672 0.7419 0.7055 1 ]
ALEX_PBE	agm004735851	Ca4HfU3As8	data_[Ca12Hf3U9As24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1934] _cell_length_b [8.1934] _cell_length_c [20.5501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca4HfU3As8] _chemical_formula_sum '[Ca12 Hf3 U9 As24]' _cell_volume [1194.7430] _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 9 0.0000 0.5000 0.5000 1 Ca Ca1 3 -0.0000 -0.0000 0.5000 1 Hf Hf2 3 -0.0000 -0.0000 0.0000 1 U U3 9 0.0000 0.5000 0.0000 1 As As4 18 0.0080 0.5040 0.7426 1 As As5 6 0.0000 0.0000 0.2554 1 ]
ALEX_PBE	agm005762832	NdHoSn6	data_[Nd1Ho1Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8103] _cell_length_b [4.8103] _cell_length_c [9.2242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdHoSn6] _chemical_formula_sum '[Nd1 Ho1 Sn6]' _cell_volume [213.4386] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Ho Ho1 1 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.5000 0.2555 1 Sn Sn3 1 0.5000 0.5000 0.0000 1 Sn Sn4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001297008	SrCaCdPt	data_[Sr4Ca4Cd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4909] _cell_length_b [7.4909] _cell_length_c [7.4909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrCaCdPt] _chemical_formula_sum '[Sr4 Ca4 Cd4 Pt4]' _cell_volume [420.3349] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.7500 1 Ca Ca1 4 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004040912	ScSi2Mo	data_[Sc2Si4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7041] _cell_length_b [7.5541] _cell_length_c [2.9989] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2462] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScSi2Mo] _chemical_formula_sum '[Sc2 Si4 Mo2]' _cell_volume [125.7828] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Si Si1 4 0.2500 0.2500 0.0000 1 Mo Mo2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm003582519	Li3SbPd7	data_[Li6Sb2Pd14] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.4914] _cell_length_b [9.0688] _cell_length_c [5.1058] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4098] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3SbPd7] _chemical_formula_sum '[Li6 Sb2 Pd14]' _cell_volume [355.1419] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2284 0.5000 1 Li Li1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 Pd Pd3 8 0.1787 0.2339 0.1904 1 Pd Pd4 4 0.1785 0.0000 0.5508 1 Pd Pd5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm002586779	SnPb3S	data_[Sn1Pb3S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5267] _cell_length_b [5.5267] _cell_length_c [5.5267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SnPb3S] _chemical_formula_sum '[Sn1 Pb3 S1]' _cell_volume [168.8137] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.5000 0.5000 0.5000 1 Pb Pb1 3 0.0000 0.0000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005167056	AcPm5Ho2Tm	data_[Ac4Pm20Ho8Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7967] _cell_length_b [17.4842] _cell_length_c [12.1451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [AcPm5Ho2Tm] _chemical_formula_sum '[Ac4 Pm20 Ho8 Tm4]' _cell_volume [1230.9246] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.1157 0.9239 1 Pm Pm1 4 0.0000 0.0780 0.2653 1 Pm Pm2 4 0.0000 0.0801 0.5881 1 Pm Pm3 4 0.0000 0.2675 0.7192 1 Pm Pm4 4 0.0000 0.2681 0.1301 1 Pm Pm5 4 0.0000 0.4393 0.5720 1 Ho Ho6 4 0.0000 0.3860 0.9239 1 Ho Ho7 4 0.0000 0.4379 0.2773 1 Tm Tm8 4 0.0000 0.2478 0.4242 1 ]
ALEX_PBE	agm003566117	YHo5Tl3	data_[Y2Ho10Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.3315] _cell_length_b [9.3315] _cell_length_c [6.7192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [YHo5Tl3] _chemical_formula_sum '[Y2 Ho10 Tl6]' _cell_volume [506.6967] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Ho Ho1 6 0.0000 0.3358 0.7500 1 Ho Ho2 4 0.3333 0.6667 0.5000 1 Tl Tl3 6 0.0000 0.3313 0.2500 1 ]
ALEX_PBE	agm005556293	Tb2Ho3Tc2	data_[Tb4Ho6Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0968] _cell_length_b [3.8436] _cell_length_c [8.4288] _cell_angle_alpha [90.0000] _cell_angle_beta [112.9636] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Ho3Tc2] _chemical_formula_sum '[Tb4 Ho6 Tc4]' _cell_volume [360.8457] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1620 0.0000 0.8147 1 Ho Ho1 4 0.1254 0.5000 0.4318 1 Ho Ho2 2 0.0000 0.5000 0.0000 1 Tc Tc3 4 0.1767 0.0000 0.2144 1 ]
ALEX_PBE	agm003710066	HoScS3	data_[Ho6Sc6S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.6764] _cell_length_b [6.6764] _cell_length_c [18.0358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [HoScS3] _chemical_formula_sum '[Ho6 Sc6 S18]' _cell_volume [696.2220] _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 [ Ho Ho0 6 0.0000 0.0000 0.3521 1 Sc Sc1 6 0.0000 0.0000 0.1550 1 S S2 18 0.0161 0.7044 0.7521 1 ]
ALEX_PBE	agm004806940	AcSm2MgTl4	data_[Ac3Sm6Mg3Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2797] _cell_length_b [5.2797] _cell_length_c [29.9791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcSm2MgTl4] _chemical_formula_sum '[Ac3 Sm6 Mg3 Tl12]' _cell_volume [723.7021] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.0000 1 Sm Sm1 6 0.0000 0.0000 0.2340 1 Mg Mg2 3 -0.0000 -0.0000 0.5000 1 Tl Tl3 6 0.0000 0.0000 0.1260 1 Tl Tl4 6 0.0000 0.0000 0.3883 1 ]
ALEX_PBE	agm001680407	MgAsBr2F	data_[Mg1As1Br2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5839] _cell_length_b [5.5839] _cell_length_c [3.9135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgAsBr2F] _chemical_formula_sum '[Mg1 As1 Br2 F1]' _cell_volume [122.0228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 As As1 1 0.0000 0.0000 0.5000 1 Br Br2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005104873	Dy2AgBr	data_[Dy6Ag3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8103] _cell_length_b [3.8103] _cell_length_c [25.2625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Dy2AgBr] _chemical_formula_sum '[Dy6 Ag3 Br3]' _cell_volume [317.6355] _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 3 0.0000 0.0000 0.7455 1 Dy Dy1 3 0.0000 0.0000 0.9215 1 Ag Ag2 3 0.0000 0.0000 0.3326 1 Br Br3 3 0.0000 0.0000 0.5005 1 ]
ALEX_PBE	agm002010749	HfAlIn2	data_[Hf3Al3In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2324] _cell_length_b [3.2324] _cell_length_c [31.6932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfAlIn2] _chemical_formula_sum '[Hf3 Al3 In6]' _cell_volume [286.7850] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 0.0000 0.0000 0.0000 1 Al Al1 3 -0.0000 -0.0000 0.5000 1 In In2 6 0.0000 0.0000 0.0928 1 ]
OQMD	1623553	GdLu(GaRh2)2	data_[Gd1Lu1Ga2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5415] _cell_length_b [4.5415] _cell_length_c [6.4674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GdLu(GaRh2)2] _chemical_formula_sum '[Gd1 Lu1 Ga2 Rh4]' _cell_volume [133.3915] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.0000 0.0000 0.5000 1 Lu Lu1 1 0.5000 0.5000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Ga Ga3 1 0.5000 0.5000 0.5000 1 Rh Rh4 4 0.0000 0.5000 0.2431 1 ]
ALEX_PBE	agm003745546	Sc4CoNi	data_[Sc16Co4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [8.5532] _cell_length_b [8.5532] _cell_length_c [7.1750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [Sc4CoNi] _chemical_formula_sum '[Sc16 Co4 Ni4]' _cell_volume [524.8978] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.0000 0.2861 0.0013 1 Sc Sc1 8 0.0000 0.3024 0.4982 1 Co Co2 4 0.0000 0.0000 0.9888 1 Ni Ni3 4 0.0000 0.0000 0.5121 1 ]
ALEX_PBE	agm004220875	YTl2Fe	data_[Y2Tl4Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8632] _cell_length_b [5.1583] _cell_length_c [9.2859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [YTl2Fe] _chemical_formula_sum '[Y2 Tl4 Fe2]' _cell_volume [185.0457] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.2225 1 Fe Fe2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm006035758	Li4NpAl15	data_[Li4Np1Al15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0660] _cell_length_b [4.0660] _cell_length_c [20.5002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li4NpAl15] _chemical_formula_sum '[Li4 Np1 Al15]' _cell_volume [338.9182] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.2037 1 Li Li1 2 0.0000 0.0000 0.4013 1 Np Np2 1 0.0000 0.0000 0.0000 1 Al Al3 4 0.0000 0.5000 0.1077 1 Al Al4 4 0.0000 0.5000 0.3036 1 Al Al5 2 0.0000 0.5000 0.5000 1 Al Al6 2 0.5000 0.5000 0.2057 1 Al Al7 2 0.5000 0.5000 0.4025 1 Al Al8 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm003873928	TcAs	data_[Tc2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.0042] _cell_length_b [3.0042] _cell_length_c [8.7372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TcAs] _chemical_formula_sum '[Tc2 As2]' _cell_volume [68.2924] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.3333 0.6667 0.6217 1 As As1 2 0.3333 0.6667 0.1706 1 ]
ALEX_PBE	agm005219553	Co19(Si2B)4	data_[Co38Si16B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.5752] _cell_length_b [8.5830] _cell_length_c [8.4629] _cell_angle_alpha [90.0000] _cell_angle_beta [116.2025] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Co19(Si2B)4] _chemical_formula_sum '[Co38 Si16 B8]' _cell_volume [624.0408] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0011 0.5004 0.2828 1 Co Co1 4 0.0749 0.2014 0.6653 1 Co Co2 4 0.0753 0.7981 0.4105 1 Co Co3 4 0.0776 0.7946 0.9144 1 Co Co4 4 0.0781 0.2064 0.1623 1 Co Co5 4 0.2014 0.9255 0.2235 1 Co Co6 4 0.2016 0.0751 0.4783 1 Co Co7 4 0.2049 0.0774 0.9774 1 Co Co8 4 0.2053 0.9214 0.7294 1 Co Co9 2 0.0000 0.4999 0.0000 1 Si Si10 4 0.1601 0.6598 0.6757 1 Si Si11 4 0.1608 0.3391 0.4843 1 Si Si12 4 0.1613 0.3390 0.9464 1 Si Si13 4 0.1621 0.6617 0.2137 1 B B14 4 0.0026 0.9999 0.7542 1 B B15 2 0.0000 0.0019 0.0000 1 B B16 2 0.0000 0.9983 0.5000 1 ]
ALEX_SCAN	agm002303813	Sr2NpNbO6	data_[Sr4Np2Nb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Np 1.3600 1.7500 1.0000 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0803] _cell_length_b [5.8615] _cell_length_c [5.9126] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1534] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2NpNbO6] _chemical_formula_sum '[Sr4 Np2 Nb2 O12]' _cell_volume [285.6341] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2479 0.0000 0.7334 1 Np Np1 2 0.0000 0.0000 0.0000 1 Nb Nb2 2 0.0000 0.5000 0.5000 1 O O3 8 0.0511 0.2563 0.3102 1 O O4 4 0.2411 0.5000 0.8317 1 ]
ALEX_PBE	agm005080166	KInIrO6	data_[K1In1Ir1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.5561] _cell_length_b [5.5561] _cell_length_c [5.7955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [KInIrO6] _chemical_formula_sum '[K1 In1 Ir1 O6]' _cell_volume [154.9388] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.6667 0.3333 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.3333 0.6667 0.5000 1 O O3 6 0.0771 0.3716 0.6903 1 ]
ALEX_PBE	agm002156674	Li2YP2	data_[Li2Y1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0722] _cell_length_b [4.0722] _cell_length_c [6.6920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2YP2] _chemical_formula_sum '[Li2 Y1 P2]' _cell_volume [96.1040] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.6240 1 Y Y1 1 0.0000 0.0000 0.0000 1 P P2 2 0.3333 0.6667 0.2371 1 ]
OQMD	1274042	Er4Se3O4	data_[Er8Se6O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8836] _cell_length_b [3.8836] _cell_length_c [25.4449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Er4Se3O4] _chemical_formula_sum '[Er8 Se6 O8]' _cell_volume [383.7730] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1576 1 Er Er1 4 0.0000 0.0000 0.4266 1 Se Se2 4 0.0000 0.0000 0.2688 1 Se Se3 2 0.0000 0.0000 0.0000 1 O O4 8 0.0000 0.5000 0.1156 1 ]
ALEX_PBE	agm005964192	Ho3BeSi3	data_[Ho6Be2Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8319] _cell_length_b [4.1578] _cell_length_c [17.2595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ho3BeSi3] _chemical_formula_sum '[Ho6 Be2 Si6]' _cell_volume [274.9796] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.3167 1 Ho Ho1 2 0.0000 0.0000 0.6848 1 Ho Ho2 2 0.0000 0.5000 0.9989 1 Be Be3 2 0.0000 0.5000 0.4321 1 Si Si4 2 0.0000 0.0000 0.1447 1 Si Si5 2 0.0000 0.0000 0.8639 1 Si Si6 2 0.0000 0.5000 0.5589 1 ]
OQMD	1749465	LuSb2S4Br	data_[Lu4Sb8S16Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.7698] _cell_length_b [3.9112] _cell_length_c [12.0858] _cell_angle_alpha [90.0000] _cell_angle_beta [119.2002] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LuSb2S4Br] _chemical_formula_sum '[Lu4 Sb8 S16 Br4]' _cell_volume [857.0295] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.1621 0.5000 0.9349 1 Sb Sb1 4 0.0506 0.0000 0.2899 1 Sb Sb2 4 0.2059 0.5000 0.5937 1 S S3 4 0.0313 0.5000 0.7104 1 S S4 4 0.1048 0.0000 0.5256 1 S S5 4 0.1817 0.5000 0.3705 1 S S6 4 0.2107 0.0000 0.8515 1 Br Br7 4 0.1018 0.0000 0.0275 1 ]
OQMD	1035601	NaYNiSn	data_[Na4Y4Ni4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7592] _cell_length_b [6.7592] _cell_length_c [6.7592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaYNiSn] _chemical_formula_sum '[Na4 Y4 Ni4 Sn4]' _cell_volume [308.8064] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 1 Y Y1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm002007598	Th2TaFe	data_[Th6Ta3Fe3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2457] _cell_length_b [3.2457] _cell_length_c [30.8211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th2TaFe] _chemical_formula_sum '[Th6 Ta3 Fe3]' _cell_volume [281.1861] _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 [ Th Th0 6 0.0000 0.0000 0.0955 1 Ta Ta1 3 0.0000 0.0000 0.0000 1 Fe Fe2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm003388455

Li2Ag2Bi

data_[Li8Ag8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3240] _cell_length_b [4.2516] _cell_length_c [9.8019] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1198] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Ag2Bi] _chemical_formula_sum '[Li8 Ag8 Bi4]' _cell_volume [388.4920] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0513 0.5000 0.6392 1 Li Li1 4 0.1450 0.5000 0.9493 1 Ag Ag2 4 0.0431 0.0000 0.1397 1 Ag Ag3 4 0.1424 0.0000 0.4521 1 Bi Bi4 4 0.2434 0.5000 0.2486 1 ]

OQMD

1106832

TaBe

data_[Ta4Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.8019] _cell_length_b [4.8019] _cell_length_c [4.8019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaBe] _chemical_formula_sum '[Ta4 Be4]' _cell_volume [110.7212] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Be Be1 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001836867

PuWC

data_[Pu2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.9586] _cell_length_b [2.9586] _cell_length_c [11.0015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuWC] _chemical_formula_sum '[Pu2 W2 C2]' _cell_volume [96.3024] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.9917 1 W W1 2 0.0000 0.0000 0.2754 1 C C2 2 0.0000 0.0000 0.7329 1 ]

ALEX_PBE

agm001209838

Sm2InPb

data_[Sm2In1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0806] _cell_length_b [5.0806] _cell_length_c [4.4466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm2InPb] _chemical_formula_sum '[Sm2 In1 Pb1]' _cell_volume [114.7811] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005505043

Cr4Os5

data_[Cr8Os10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.9943] _cell_length_b [7.9943] _cell_length_c [3.7833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cr4Os5] _chemical_formula_sum '[Cr8 Os10]' _cell_volume [241.7854] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.0000 0.3314 0.0000 1 Os Os1 8 0.1681 0.1681 0.5000 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]

OQMD

559095

Rb2BeCo

data_[Rb8Be4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1724] _cell_length_b [8.1724] _cell_length_c [8.1724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2BeCo] _chemical_formula_sum '[Rb8 Be4 Co4]' _cell_volume [545.8188] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Be Be1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002810012

Ca2MoAs

data_[Ca8Mo4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [10.3815] _cell_length_b [10.3815] _cell_length_c [4.8386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ca2MoAs] _chemical_formula_sum '[Ca8 Mo4 As4]' _cell_volume [521.4842] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.1034 0.2500 0.6250 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005125150

BaLa2P

data_[Ba3La6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1777] _cell_length_b [4.1777] _cell_length_c [31.7616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaLa2P] _chemical_formula_sum '[Ba3 La6 P3]' _cell_volume [480.0784] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.4998 1 La La1 3 0.0000 0.0000 0.7181 1 La La2 3 0.0000 0.0000 0.9485 1 P P3 3 0.0000 0.0000 0.3336 1 ]

ALEX_PBE

agm002223346

CaPtN3

data_[Ca4Pt4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7050] _cell_length_b [13.9889] _cell_length_c [3.4118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CaPtN3] _chemical_formula_sum '[Ca4 Pt4 N12]' _cell_volume [272.2846] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1680 0.0000 1 Pt Pt1 4 0.0000 0.3541 0.5000 1 N N2 8 0.2491 0.4566 0.5000 1 N N3 4 0.2500 0.2500 0.5000 1 ]

OQMD

442523

Ca2VIn

data_[Ca8V4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5311] _cell_length_b [7.5311] _cell_length_c [7.5311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2VIn] _chemical_formula_sum '[Ca8 V4 In4]' _cell_volume [427.1500] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002931997

Mg2Nb2Pt

data_[Mg4Nb4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6983] _cell_length_b [3.6983] _cell_length_c [14.6194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg2Nb2Pt] _chemical_formula_sum '[Mg4 Nb4 Pt2]' _cell_volume [199.9552] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.5000 0.2500 1 Nb Nb1 4 0.0000 0.0000 0.4185 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm002236450

URu

data_[U2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.4622] _cell_length_b [2.9667] _cell_length_c [5.1213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [URu] _chemical_formula_sum '[U2 Ru2]' _cell_volume [67.7975] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.2500 0.5000 0.1733 1 Ru Ru1 2 0.2500 0.0000 0.6774 1 ]

ALEX_PBE

agm005031628

Ba3AsBrO

data_[Ba6As2Br2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.8906] _cell_length_b [4.6490] _cell_length_c [10.5867] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5268] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ba3AsBrO] _chemical_formula_sum '[Ba6 As2 Br2 O2]' _cell_volume [480.0721] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0759 0.7500 0.8541 1 Ba Ba1 2 0.3372 0.7500 0.4780 1 Ba Ba2 2 0.3814 0.2500 0.1715 1 As As3 2 0.1540 0.7500 0.1622 1 Br Br4 2 0.3250 0.2500 0.7853 1 O O5 2 0.4181 0.2500 0.4044 1 ]

JARVIS-DFT

JVASP-115373

TlPS

data_[Tl1P1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2334] _cell_length_b [4.2334] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TlPS] _chemical_formula_sum '[Tl1 P1 S1]' _cell_volume [151.7412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.7067 1 P P1 1 0.0000 0.0000 0.2555 1 S S2 1 0.0000 0.0000 0.0152 1 ]

ALEX_PBE

agm004152280

LaRhAu

data_[La1Rh1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5729] _cell_length_b [4.5729] _cell_length_c [3.8983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LaRhAu] _chemical_formula_sum '[La1 Rh1 Au1]' _cell_volume [70.5980] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.0000 1 Rh Rh1 1 0.6667 0.3333 0.5000 1 Au Au2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003850767

Ta2NiTe

data_[Ta2Ni1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.2319] _cell_length_b [3.7214] _cell_length_c [5.9499] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8180] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ta2NiTe] _chemical_formula_sum '[Ta2 Ni1 Te1]' _cell_volume [70.7140] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4578 0.0000 0.7195 1 Ni Ni1 1 0.0000 0.5000 0.5000 1 Te Te2 1 0.0000 0.5000 0.0000 1 ]

MP

mp-1222455

Li3MnP2

data_[Li3Mn1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9580] _cell_length_b [3.9580] _cell_length_c [5.6262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Li3MnP2] _chemical_formula_sum '[Li3 Mn1 P2]' _cell_volume [88.1400] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Li Li1 1 0.5000 0.5000 0.0000 1 Li Li2 1 0.5000 0.5000 0.5000 1 Mn Mn3 1 0.0000 0.0000 0.5000 1 P P4 2 0.0000 0.5000 0.2891 1 ]

ALEX_PBE

agm002942975

Sb2TeW2

data_[Sb4Te2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6402] _cell_length_b [4.6402] _cell_length_c [11.1212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sb2TeW2] _chemical_formula_sum '[Sb4 Te2 W4]' _cell_volume [239.4537] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.5000 0.2500 1 Te Te1 2 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.0000 0.3894 1 ]

ALEX_PBE

agm005776211

La3TmMg

data_[La12Tm4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [23.1195] _cell_length_b [3.5353] _cell_length_c [8.6527] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1605] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3TmMg] _chemical_formula_sum '[La12 Tm4 Mg4]' _cell_volume [675.7397] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0252 0.0000 0.2144 1 La La1 4 0.1239 0.5000 0.0132 1 La La2 4 0.1733 0.0000 0.4497 1 Tm Tm3 4 0.2381 0.5000 0.8234 1 Mg Mg4 4 0.0717 0.5000 0.5966 1 ]

ALEX_PBE

agm004445028

MnF

data_[Mn6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.2806] _cell_length_b [10.5733] _cell_length_c [5.2360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [MnF] _chemical_formula_sum '[Mn6 F6]' _cell_volume [181.6154] _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 [ Mn Mn0 4 0.0000 0.2989 0.2872 1 Mn Mn1 2 0.0000 0.0000 0.3212 1 F F2 4 0.0000 0.1420 0.9827 1 F F3 2 0.0000 0.5000 0.3879 1 ]

OQMD

1112042

Sr2ZnFe

data_[Sr8Zn4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2187] _cell_length_b [7.2187] _cell_length_c [7.2187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr2ZnFe] _chemical_formula_sum '[Sr8 Zn4 Fe4]' _cell_volume [376.1607] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Sr Sr1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Fe Fe3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm004737084

Sr4Pu3TcN8

data_[Sr12Pu9Tc3N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pu 1.2800 1.7500 0.9675 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.9181] _cell_length_b [6.9181] _cell_length_c [17.6752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr4Pu3TcN8] _chemical_formula_sum '[Sr12 Pu9 Tc3 N24]' _cell_volume [732.6030] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 9 0.0000 0.5000 0.5000 1 Sr Sr1 3 -0.0000 -0.0000 0.5000 1 Pu Pu2 9 0.0000 0.5000 0.0000 1 Tc Tc3 3 -0.0000 -0.0000 0.0000 1 N N4 18 0.0001 0.5000 0.2673 1 N N5 6 0.0000 0.0000 0.2676 1 ]

OQMD

1731814

Pr2I3N

data_[Pr8I12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.7129] _cell_length_b [14.8846] _cell_length_c [6.7000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Pr2I3N] _chemical_formula_sum '[Pr8 I12 N4]' _cell_volume [769.1791] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.1569 0.0831 0.5000 1 I I1 8 0.1861 0.7997 0.5000 1 I I2 4 0.0000 0.5000 0.2500 1 N N3 4 0.0000 0.0000 0.2500 1 ]

ALEX_PBE

agm004697903

Rb3Sm3DyTe8

data_[Rb9Sm9Dy3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9627] _cell_length_b [8.9627] _cell_length_c [26.5494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3Sm3DyTe8] _chemical_formula_sum '[Rb9 Sm9 Dy3 Te24]' _cell_volume [1847.0042] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.0000 1 Sm Sm1 9 0.0000 0.5000 0.5000 1 Dy Dy2 3 0.0000 0.0000 0.5000 1 Te Te3 18 0.0033 0.5017 0.2334 1 Te Te4 6 0.0000 0.0000 0.2347 1 ]

ALEX_SCAN

agm004360738

Ag2As

data_[Ag2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5997] _cell_length_b [4.5997] _cell_length_c [2.8594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ag2As] _chemical_formula_sum '[Ag2 As1]' _cell_volume [52.3920] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.3333 0.6667 0.7493 1 As As1 1 0.0000 0.0000 0.0000 1 ]

MP

mp-1218705

Sr2TaFeO6

data_[Sr8Ta4Fe4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0297] _cell_length_b [8.0297] _cell_length_c [8.0297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2TaFeO6] _chemical_formula_sum '[Sr8 Ta4 Fe4 O24]' _cell_volume [517.7151] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2482 1 ]

ALEX_SCAN

agm003781188

KZrAg2

data_[K2Zr2Ag4] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8650] _cell_length_b [5.3690] _cell_length_c [11.6387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KZrAg2] _chemical_formula_sum '[K2 Zr2 Ag4]' _cell_volume [179.0295] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.4850 1 Zr Zr1 2 0.0000 0.0000 0.2838 1 Ag Ag2 2 0.0000 0.0000 0.7198 1 Ag Ag3 2 0.0000 0.5000 0.0113 1 ]

ALEX_PBE

agm004281464

SiIrPb2

data_[Si2Ir2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.5663] _cell_length_b [7.9486] _cell_length_c [3.2850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SiIrPb2] _chemical_formula_sum '[Si2 Ir2 Pb4]' _cell_volume [171.4532] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.0000 0.5000 0.5000 1 Ir Ir1 2 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.2500 0.2500 0.0000 1 ]

ALEX_PBE

agm005779166

Tl12InSn2

data_[Tl24In2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.5261] _cell_length_b [6.5261] _cell_length_c [24.2627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [Tl12InSn2] _chemical_formula_sum '[Tl24 In2 Sn4]' _cell_volume [1033.3613] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.1755 0.3245 0.4388 1 Tl Tl1 8 0.2486 0.2514 0.9009 1 Tl Tl2 4 0.0000 0.0000 0.2106 1 Tl Tl3 4 0.0000 0.0000 0.3416 1 In In4 2 0.0000 0.5000 0.0000 1 Sn Sn5 4 0.0000 0.5000 0.2016 1 ]

ALEX_PBE

agm002680653

SrLa2H

data_[Sr4La8H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0803] _cell_length_b [8.0803] _cell_length_c [8.0803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrLa2H] _chemical_formula_sum '[Sr4 La8 H4]' _cell_volume [527.5657] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 8 0.2500 0.2500 0.2500 1 H H2 4 0.0000 0.0000 0.0000 1 ]

MP

mp-865001

HfScOs2

data_[Hf4Sc4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4729] _cell_length_b [6.4729] _cell_length_c [6.4729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfScOs2] _chemical_formula_sum '[Hf4 Sc4 Os8]' _cell_volume [271.1991] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 4 0.0000 0.0000 0.0000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm003502042

Ag6BiPd2

data_[Ag12Bi2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9863] _cell_length_b [8.0277] _cell_length_c [14.3224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ag6BiPd2] _chemical_formula_sum '[Ag12 Bi2 Pd4]' _cell_volume [343.3477] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 8 0.0000 0.3195 0.1762 1 Ag Ag1 4 0.0000 0.1660 0.0000 1 Bi Bi2 2 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.5000 0.3495 1 ]

ALEX_PBE

agm002356912

Ca2Mn3Si

data_[Ca4Mn6Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [5.5396] _cell_length_b [5.5396] _cell_length_c [8.5899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ca2Mn3Si] _chemical_formula_sum '[Ca4 Mn6 Si2]' _cell_volume [228.2870] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.9413 1 Mn Mn1 6 0.1571 0.3141 0.2500 1 Si Si2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003755527

BaNdCl4

data_[Ba4Nd4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3823] _cell_length_b [13.5055] _cell_length_c [6.7946] _cell_angle_alpha [90.0000] _cell_angle_beta [123.2170] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaNdCl4] _chemical_formula_sum '[Ba4 Nd4 Cl16]' _cell_volume [720.2842] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3623 0.2500 1 Nd Nd1 4 0.0000 0.0034 0.7500 1 Cl Cl2 8 0.1110 0.8310 0.0744 1 Cl Cl3 8 0.2098 0.5585 0.2760 1 ]

ALEX_PBE

agm002788936

AlCd2Pt

data_[Al4Cd8Pt4] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.0541] _cell_length_b [9.0541] _cell_length_c [4.8304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlCd2Pt] _chemical_formula_sum '[Al4 Cd8 Pt4]' _cell_volume [395.9747] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.1516 0.2500 0.6250 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002786871

Hf2AgW

data_[Hf8Ag4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1442] _cell_length_b [4.1442] _cell_length_c [19.3050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hf2AgW] _chemical_formula_sum '[Hf8 Ag4 W4]' _cell_volume [331.5527] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2404 0.2500 0.1250 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001048375

LiAlOs

data_[Li4Al4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.9316] _cell_length_b [4.2422] _cell_length_c [5.2206] _cell_angle_alpha [90.0000] _cell_angle_beta [123.5990] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiAlOs] _chemical_formula_sum '[Li4 Al4 Os4]' _cell_volume [164.7572] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1140 0.5000 0.8056 1 Li Li1 2 0.4744 0.5000 0.8081 1 Al Al2 2 0.1335 0.5000 0.3133 1 Al Al3 2 0.2775 0.0000 0.7800 1 Os Os4 2 0.3027 0.0000 0.3079 1 Os Os5 2 0.4500 0.5000 0.2792 1 ]

ALEX_PBE

agm003376547

Ce3Ga8Os3

data_[Ce6Ga16Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2723] _cell_length_b [9.8801] _cell_length_c [12.4159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce3Ga8Os3] _chemical_formula_sum '[Ce6 Ga16 Os6]' _cell_volume [524.0911] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.5000 0.1656 1 Ce Ce1 2 0.0000 0.5000 0.5000 1 Ga Ga2 8 0.0000 0.1316 0.1697 1 Ga Ga3 8 0.0000 0.2186 0.3775 1 Os Os4 4 0.0000 0.2820 0.0000 1 Os Os5 2 0.0000 0.0000 0.5000 1 ]

QE_TB

JQE-512252

TlHg

data_[Tl2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.9575] _cell_length_b [2.9745] _cell_length_c [5.6703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [TlHg] _chemical_formula_sum '[Tl2 Hg2]' _cell_volume [100.4819] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.2500 0.0000 0.9940 1 Hg Hg1 2 0.2500 0.0000 0.4945 1 ]

ALEX_PBE

agm004130014

ZrOs2Pb

data_[Zr3Os6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1220] _cell_length_b [3.1220] _cell_length_c [27.3531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZrOs2Pb] _chemical_formula_sum '[Zr3 Os6 Pb3]' _cell_volume [230.8873] _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 0.0000 1 Os Os1 6 0.0000 0.0000 0.2575 1 Pb Pb2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm003462106

Pm4SmCo2

data_[Pm8Sm2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.7594] _cell_length_b [16.9023] _cell_length_c [4.7062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm4SmCo2] _chemical_formula_sum '[Pm8 Sm2 Co4]' _cell_volume [378.5889] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.1645 0.5000 1 Pm Pm1 4 0.0000 0.3408 0.0000 1 Sm Sm2 2 0.0000 0.0000 0.0000 1 Co Co3 4 0.0000 0.4346 0.5000 1 ]

ALEX_PBE

agm001119792

Ba2AcPt

data_[Ba2Ac1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9512] _cell_length_b [3.9512] _cell_length_c [10.4718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2AcPt] _chemical_formula_sum '[Ba2 Ac1 Pt1]' _cell_volume [163.4832] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.1741 1 Ac Ac1 1 0.5000 0.5000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm001807620

NaSbTe2Se

data_[Na1Sb1Te2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3685] _cell_length_b [5.3685] _cell_length_c [5.5288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaSbTe2Se] _chemical_formula_sum '[Na1 Sb1 Te2 Se1]' _cell_volume [159.3466] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003507754

Pr7Nd2Y

data_[Pr14Nd4Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.8542] _cell_length_b [17.1452] _cell_length_c [5.5647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr7Nd2Y] _chemical_formula_sum '[Pr14 Nd4 Y2]' _cell_volume [844.7503] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.1812 0.1105 0.5000 1 Pr Pr1 4 0.0000 0.2159 0.0000 1 Pr Pr2 2 0.0000 0.5000 0.5000 1 Nd Nd3 4 0.0000 0.2953 0.5000 1 Y Y4 2 0.0000 0.0000 0.0000 1 ]

JARVIS-DFT

JVASP-138762

Be2N

data_[Be2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.1312] _cell_length_b [3.1312] _cell_length_c [3.0242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Be2N] _chemical_formula_sum '[Be2 N1]' _cell_volume [25.6773] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.0000 1 N N1 1 0.0000 0.0000 0.0000 1 ]

JARVIS-DFT

JVASP-157208

TiCr2Mo

data_[Ti4Cr8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0150] _cell_length_b [6.0150] _cell_length_c [6.0150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiCr2Mo] _chemical_formula_sum '[Ti4 Cr8 Mo4]' _cell_volume [217.6218] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Cr Cr1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm003196494

CaMg5

data_[Ca1Mg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5603] _cell_length_b [3.5603] _cell_length_c [11.7379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaMg5] _chemical_formula_sum '[Ca1 Mg5]' _cell_volume [148.7866] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Mg Mg1 2 0.0000 0.0000 0.1535 1 Mg Mg2 2 0.5000 0.5000 0.3044 1 Mg Mg3 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm001511480

KZr2GaBr

data_[K1Zr2Ga1Br1] 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 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1432] _cell_length_b [5.1432] _cell_length_c [5.4602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KZr2GaBr] _chemical_formula_sum '[K1 Zr2 Ga1 Br1]' _cell_volume [144.4375] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Zr Zr1 2 0.0000 0.5000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003666872

Th4AgHg7

data_[Th8Ag2Hg14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.2767] _cell_length_b [5.2078] _cell_length_c [9.8607] _cell_angle_alpha [90.0000] _cell_angle_beta [121.7144] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th4AgHg7] _chemical_formula_sum '[Th8 Ag2 Hg14]' _cell_volume [667.3558] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0651 0.5000 0.7555 1 Th Th1 4 0.2302 0.5000 0.2710 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.1002 0.0000 0.3452 1 Hg Hg4 4 0.1608 0.5000 0.5419 1 Hg Hg5 4 0.1836 0.0000 0.9745 1 Hg Hg6 2 0.0000 0.5000 0.0000 1 ]

ALEX_SCAN

agm003811674

CoHgP2

data_[Co4Hg4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1972] _cell_length_b [6.1972] _cell_length_c [6.1972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CoHgP2] _chemical_formula_sum '[Co4 Hg4 P8]' _cell_volume [238.0028] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 4 0.0000 0.0000 0.5000 1 P P2 8 0.2500 0.2500 0.2500 1 ]

ALEX_SCAN

agm002149283

InIF

data_[In2I2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9477] _cell_length_b [3.9477] _cell_length_c [8.7839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [InIF] _chemical_formula_sum '[In2 I2 F2]' _cell_volume [136.8894] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.1639 1 I I1 2 0.0000 0.5000 0.6653 1 F F2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001840663

GdErBe

data_[Gd2Er2Be2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4572] _cell_length_b [3.4572] _cell_length_c [11.9967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [GdErBe] _chemical_formula_sum '[Gd2 Er2 Be2]' _cell_volume [143.3894] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.0000 0.0291 1 Er Er1 2 0.0000 0.0000 0.3004 1 Be Be2 2 0.0000 0.0000 0.6704 1 ]

ALEX_PBE

agm002785961

TiRuSe2

data_[Ti3Ru3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1844] _cell_length_b [3.1844] _cell_length_c [24.7625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TiRuSe2] _chemical_formula_sum '[Ti3 Ru3 Se6]' _cell_volume [217.4571] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 -0.0000 -0.0000 0.5000 1 Ru Ru1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.0962 1 ]

ALEX_PBE

agm001201618

CePa2Bi

data_[Ce1Pa2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6067] _cell_length_b [4.6067] _cell_length_c [4.9266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CePa2Bi] _chemical_formula_sum '[Ce1 Pa2 Bi1]' _cell_volume [104.5489] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Pa Pa1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005016261

AcMgCuGe2

data_[Ac2Mg2Cu2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3952] _cell_length_b [4.3952] _cell_length_c [11.1637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AcMgCuGe2] _chemical_formula_sum '[Ac2 Mg2 Cu2 Ge4]' _cell_volume [215.6547] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 2 0.0000 0.5000 0.2500 1 Cu Cu2 2 0.0000 0.5000 0.7500 1 Ge Ge3 4 0.0000 0.0000 0.3827 1 ]

ALEX_SCAN

agm002629048

Zr3ZnIr

data_[Zr3Zn1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9847] _cell_length_b [4.9847] _cell_length_c [4.9847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zr3ZnIr] _chemical_formula_sum '[Zr3 Zn1 Ir1]' _cell_volume [123.8530] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004041697

TcPb2Cl

data_[Tc2Pb4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0629] _cell_length_b [4.0629] _cell_length_c [12.9016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TcPb2Cl] _chemical_formula_sum '[Tc2 Pb4 Cl2]' _cell_volume [212.9715] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.5000 0.7500 1 Pb Pb1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.5000 0.2500 1 Cl Cl3 2 0.0000 0.0000 0.5000 1 ]

OQMD

500057

ThBe2Ga

data_[Th4Be8Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4438] _cell_length_b [6.4438] _cell_length_c [6.4438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThBe2Ga] _chemical_formula_sum '[Th4 Be8 Ga4]' _cell_volume [267.5641] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Be Be1 8 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001462885

LaNbRe2Te

data_[La1Nb1Re2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7807] _cell_length_b [4.7807] _cell_length_c [5.6686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaNbRe2Te] _chemical_formula_sum '[La1 Nb1 Re2 Te1]' _cell_volume [129.5552] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.5000 1 Re Re2 2 0.0000 0.5000 0.0000 1 Te Te3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm005984063

Li(DyPd2)2

data_[Li2Dy4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2990] _cell_length_b [4.2990] _cell_length_c [14.6290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li(DyPd2)2] _chemical_formula_sum '[Li2 Dy4 Pd8]' _cell_volume [270.3668] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.3499 1 Pd Pd2 4 0.0000 0.0000 0.1574 1 Pd Pd3 4 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm006120280

Sc4PaCo5

data_[Sc4Pa1Co5] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2162] _cell_length_b [3.2162] _cell_length_c [15.6154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc4PaCo5] _chemical_formula_sum '[Sc4 Pa1 Co5]' _cell_volume [161.5273] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.2064 1 Sc Sc1 2 0.0000 0.0000 0.4019 1 Pa Pa2 1 0.0000 0.0000 0.0000 1 Co Co3 2 0.5000 0.5000 0.0926 1 Co Co4 2 0.5000 0.5000 0.3000 1 Co Co5 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003756177

AcPr4Rh

data_[Ac4Pr16Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [6.1680] _cell_length_b [7.7967] _cell_length_c [17.1858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [AcPr4Rh] _chemical_formula_sum '[Ac4 Pr16 Rh4]' _cell_volume [826.4671] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.5000 0.2000 1 Pr Pr1 8 0.0000 0.2507 0.3884 1 Pr Pr2 4 0.0000 0.0000 0.1667 1 Pr Pr3 4 0.0000 0.2911 0.0000 1 Rh Rh4 4 0.2290 0.5000 0.5000 1 ]

ALEX_PBE

agm001486314

NbTlCu2H

data_[Nb1Tl1Cu2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8580] _cell_length_b [4.8580] _cell_length_c [5.6977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbTlCu2H] _chemical_formula_sum '[Nb1 Tl1 Cu2 H1]' _cell_volume [134.4635] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.5000 0.5000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003917329

CdMo2W

data_[Cd1Mo2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.7258] _cell_length_b [4.5652] _cell_length_c [5.5440] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8295] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CdMo2W] _chemical_formula_sum '[Cd1 Mo2 W1]' _cell_volume [67.5228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.2531 0.5000 0.7525 1 Mo Mo1 1 0.7529 0.5000 0.2515 1 Mo Mo2 1 0.9921 0.0000 0.0147 1 W W3 1 0.5019 0.0000 0.4813 1 ]

ALEX_PBE

agm003575409

Ba3CuH6

data_[Ba12Cu4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.3996] _cell_length_b [13.1119] _cell_length_c [5.6504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ba3CuH6] _chemical_formula_sum '[Ba12 Cu4 H24]' _cell_volume [770.4805] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1927 0.3854 0.9790 1 Ba Ba1 4 0.0000 0.1127 0.9554 1 Cu Cu2 4 0.0000 0.3032 0.5130 1 H H3 8 0.1280 0.2483 0.6415 1 H H4 8 0.1572 0.0047 0.2201 1 H H5 4 0.0000 0.2901 0.2211 1 H H6 4 0.0000 0.4255 0.6146 1 ]

ALEX_PBE

agm003475311

BaCu5Si2

data_[Ba2Cu10Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0510] _cell_length_b [6.8724] _cell_length_c [10.0280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaCu5Si2] _chemical_formula_sum '[Ba2 Cu10 Si4]' _cell_volume [279.1772] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Cu Cu1 8 0.0000 0.1789 0.3232 1 Si Si2 4 0.0000 0.5000 0.2335 1 Cu Cu3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm004672676

Ba3CeCu2O9

data_[Ba3Ce1Cu2O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8279] _cell_length_b [5.8279] _cell_length_c [7.2020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba3CeCu2O9] _chemical_formula_sum '[Ba3 Ce1 Cu2 O9]' _cell_volume [211.8409] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.6892 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Ce Ce2 1 0.0000 0.0000 0.5000 1 Cu Cu3 2 0.3333 0.6667 0.1614 1 O O4 6 0.1742 0.8258 0.3204 1 O O5 3 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm002224268

Yb6In2NO

data_[Yb24In8N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.7104] _cell_length_b [9.7104] _cell_length_c [9.7104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Yb6In2NO] _chemical_formula_sum '[Yb24 In8 N4 O4]' _cell_volume [915.6224] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 24 0.0000 0.0000 0.2521 1 In In1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.5000 1 O O3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005805377

PmMoO3

data_[Pm2Mo2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.9577] _cell_length_b [3.4877] _cell_length_c [6.4738] _cell_angle_alpha [90.0000] _cell_angle_beta [97.1579] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PmMoO3] _chemical_formula_sum '[Pm2 Mo2 O6]' _cell_volume [133.4674] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.1139 0.2500 0.7790 1 Mo Mo1 2 0.4082 0.2500 0.3507 1 O O2 2 0.1058 0.2500 0.1470 1 O O3 2 0.2368 0.7500 0.5130 1 O O4 2 0.4962 0.2500 0.8038 1 ]

OQMD

546173

TaBi2Rh

data_[Ta4Bi8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9407] _cell_length_b [6.9407] _cell_length_c [6.9407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaBi2Rh] _chemical_formula_sum '[Ta4 Bi8 Rh4]' _cell_volume [334.3623] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Bi Bi1 8 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004705835

Pa4Co12B3Ir

data_[Pa8Co24B6Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 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 [Im-3m] _cell_length_a [8.1641] _cell_length_b [8.1641] _cell_length_c [8.1641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Pa4Co12B3Ir] _chemical_formula_sum '[Pa8 Co24 B6 Ir2]' _cell_volume [544.1619] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2500 0.2500 0.2500 1 Co Co1 12 0.0000 0.0000 0.2805 1 Co Co2 12 0.0000 0.2500 0.5000 1 B B3 6 0.0000 0.0000 0.5000 1 Ir Ir4 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004961766

Rb2LiHgCl6

data_[Rb2Li1Hg1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0357] _cell_length_b [7.3003] _cell_length_c [7.4958] _cell_angle_alpha [94.0662] _cell_angle_beta [116.5487] _cell_angle_gamma [117.1123] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Rb2LiHgCl6] _chemical_formula_sum '[Rb2 Li1 Hg1 Cl6]' _cell_volume [287.7537] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0094 0.2598 0.2483 1 Li Li1 1 0.5000 0.5000 0.0000 1 Hg Hg2 1 0.5000 0.0000 0.5000 1 Cl Cl3 2 0.0528 0.3035 0.8249 1 Cl Cl4 2 0.3848 0.1890 0.6954 1 Cl Cl5 2 0.4672 0.7419 0.7055 1 ]

ALEX_PBE

agm004735851

Ca4HfU3As8

data_[Ca12Hf3U9As24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1934] _cell_length_b [8.1934] _cell_length_c [20.5501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca4HfU3As8] _chemical_formula_sum '[Ca12 Hf3 U9 As24]' _cell_volume [1194.7430] _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 9 0.0000 0.5000 0.5000 1 Ca Ca1 3 -0.0000 -0.0000 0.5000 1 Hf Hf2 3 -0.0000 -0.0000 0.0000 1 U U3 9 0.0000 0.5000 0.0000 1 As As4 18 0.0080 0.5040 0.7426 1 As As5 6 0.0000 0.0000 0.2554 1 ]

ALEX_PBE

agm005762832

NdHoSn6

data_[Nd1Ho1Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8103] _cell_length_b [4.8103] _cell_length_c [9.2242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdHoSn6] _chemical_formula_sum '[Nd1 Ho1 Sn6]' _cell_volume [213.4386] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Ho Ho1 1 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.5000 0.2555 1 Sn Sn3 1 0.5000 0.5000 0.0000 1 Sn Sn4 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001297008

SrCaCdPt

data_[Sr4Ca4Cd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4909] _cell_length_b [7.4909] _cell_length_c [7.4909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrCaCdPt] _chemical_formula_sum '[Sr4 Ca4 Cd4 Pt4]' _cell_volume [420.3349] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.7500 1 Ca Ca1 4 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004040912

ScSi2Mo

data_[Sc2Si4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7041] _cell_length_b [7.5541] _cell_length_c [2.9989] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2462] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScSi2Mo] _chemical_formula_sum '[Sc2 Si4 Mo2]' _cell_volume [125.7828] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Si Si1 4 0.2500 0.2500 0.0000 1 Mo Mo2 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm003582519

Li3SbPd7

data_[Li6Sb2Pd14] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.4914] _cell_length_b [9.0688] _cell_length_c [5.1058] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4098] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3SbPd7] _chemical_formula_sum '[Li6 Sb2 Pd14]' _cell_volume [355.1419] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2284 0.5000 1 Li Li1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 Pd Pd3 8 0.1787 0.2339 0.1904 1 Pd Pd4 4 0.1785 0.0000 0.5508 1 Pd Pd5 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm002586779

SnPb3S

data_[Sn1Pb3S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5267] _cell_length_b [5.5267] _cell_length_c [5.5267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SnPb3S] _chemical_formula_sum '[Sn1 Pb3 S1]' _cell_volume [168.8137] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.5000 0.5000 0.5000 1 Pb Pb1 3 0.0000 0.0000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005167056

AcPm5Ho2Tm

data_[Ac4Pm20Ho8Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7967] _cell_length_b [17.4842] _cell_length_c [12.1451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [AcPm5Ho2Tm] _chemical_formula_sum '[Ac4 Pm20 Ho8 Tm4]' _cell_volume [1230.9246] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.1157 0.9239 1 Pm Pm1 4 0.0000 0.0780 0.2653 1 Pm Pm2 4 0.0000 0.0801 0.5881 1 Pm Pm3 4 0.0000 0.2675 0.7192 1 Pm Pm4 4 0.0000 0.2681 0.1301 1 Pm Pm5 4 0.0000 0.4393 0.5720 1 Ho Ho6 4 0.0000 0.3860 0.9239 1 Ho Ho7 4 0.0000 0.4379 0.2773 1 Tm Tm8 4 0.0000 0.2478 0.4242 1 ]

ALEX_PBE

agm003566117

YHo5Tl3

data_[Y2Ho10Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.3315] _cell_length_b [9.3315] _cell_length_c [6.7192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [YHo5Tl3] _chemical_formula_sum '[Y2 Ho10 Tl6]' _cell_volume [506.6967] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Ho Ho1 6 0.0000 0.3358 0.7500 1 Ho Ho2 4 0.3333 0.6667 0.5000 1 Tl Tl3 6 0.0000 0.3313 0.2500 1 ]

ALEX_PBE

agm005556293

Tb2Ho3Tc2

data_[Tb4Ho6Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0968] _cell_length_b [3.8436] _cell_length_c [8.4288] _cell_angle_alpha [90.0000] _cell_angle_beta [112.9636] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Ho3Tc2] _chemical_formula_sum '[Tb4 Ho6 Tc4]' _cell_volume [360.8457] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1620 0.0000 0.8147 1 Ho Ho1 4 0.1254 0.5000 0.4318 1 Ho Ho2 2 0.0000 0.5000 0.0000 1 Tc Tc3 4 0.1767 0.0000 0.2144 1 ]

ALEX_PBE

agm003710066

HoScS3

data_[Ho6Sc6S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.6764] _cell_length_b [6.6764] _cell_length_c [18.0358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [HoScS3] _chemical_formula_sum '[Ho6 Sc6 S18]' _cell_volume [696.2220] _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 [ Ho Ho0 6 0.0000 0.0000 0.3521 1 Sc Sc1 6 0.0000 0.0000 0.1550 1 S S2 18 0.0161 0.7044 0.7521 1 ]

ALEX_PBE

agm004806940

AcSm2MgTl4

data_[Ac3Sm6Mg3Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2797] _cell_length_b [5.2797] _cell_length_c [29.9791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcSm2MgTl4] _chemical_formula_sum '[Ac3 Sm6 Mg3 Tl12]' _cell_volume [723.7021] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.0000 1 Sm Sm1 6 0.0000 0.0000 0.2340 1 Mg Mg2 3 -0.0000 -0.0000 0.5000 1 Tl Tl3 6 0.0000 0.0000 0.1260 1 Tl Tl4 6 0.0000 0.0000 0.3883 1 ]

ALEX_PBE

agm001680407

MgAsBr2F

data_[Mg1As1Br2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5839] _cell_length_b [5.5839] _cell_length_c [3.9135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgAsBr2F] _chemical_formula_sum '[Mg1 As1 Br2 F1]' _cell_volume [122.0228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 As As1 1 0.0000 0.0000 0.5000 1 Br Br2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005104873

Dy2AgBr

data_[Dy6Ag3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8103] _cell_length_b [3.8103] _cell_length_c [25.2625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Dy2AgBr] _chemical_formula_sum '[Dy6 Ag3 Br3]' _cell_volume [317.6355] _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 3 0.0000 0.0000 0.7455 1 Dy Dy1 3 0.0000 0.0000 0.9215 1 Ag Ag2 3 0.0000 0.0000 0.3326 1 Br Br3 3 0.0000 0.0000 0.5005 1 ]

ALEX_PBE

agm002010749

HfAlIn2

data_[Hf3Al3In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2324] _cell_length_b [3.2324] _cell_length_c [31.6932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfAlIn2] _chemical_formula_sum '[Hf3 Al3 In6]' _cell_volume [286.7850] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 0.0000 0.0000 0.0000 1 Al Al1 3 -0.0000 -0.0000 0.5000 1 In In2 6 0.0000 0.0000 0.0928 1 ]

OQMD

1623553

GdLu(GaRh2)2

data_[Gd1Lu1Ga2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5415] _cell_length_b [4.5415] _cell_length_c [6.4674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GdLu(GaRh2)2] _chemical_formula_sum '[Gd1 Lu1 Ga2 Rh4]' _cell_volume [133.3915] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.0000 0.0000 0.5000 1 Lu Lu1 1 0.5000 0.5000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Ga Ga3 1 0.5000 0.5000 0.5000 1 Rh Rh4 4 0.0000 0.5000 0.2431 1 ]

ALEX_PBE

agm003745546

Sc4CoNi

data_[Sc16Co4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [8.5532] _cell_length_b [8.5532] _cell_length_c [7.1750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [Sc4CoNi] _chemical_formula_sum '[Sc16 Co4 Ni4]' _cell_volume [524.8978] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.0000 0.2861 0.0013 1 Sc Sc1 8 0.0000 0.3024 0.4982 1 Co Co2 4 0.0000 0.0000 0.9888 1 Ni Ni3 4 0.0000 0.0000 0.5121 1 ]

ALEX_PBE

agm004220875

YTl2Fe

data_[Y2Tl4Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8632] _cell_length_b [5.1583] _cell_length_c [9.2859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [YTl2Fe] _chemical_formula_sum '[Y2 Tl4 Fe2]' _cell_volume [185.0457] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.2225 1 Fe Fe2 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm006035758

Li4NpAl15

data_[Li4Np1Al15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0660] _cell_length_b [4.0660] _cell_length_c [20.5002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li4NpAl15] _chemical_formula_sum '[Li4 Np1 Al15]' _cell_volume [338.9182] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.2037 1 Li Li1 2 0.0000 0.0000 0.4013 1 Np Np2 1 0.0000 0.0000 0.0000 1 Al Al3 4 0.0000 0.5000 0.1077 1 Al Al4 4 0.0000 0.5000 0.3036 1 Al Al5 2 0.0000 0.5000 0.5000 1 Al Al6 2 0.5000 0.5000 0.2057 1 Al Al7 2 0.5000 0.5000 0.4025 1 Al Al8 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm003873928

TcAs

data_[Tc2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.0042] _cell_length_b [3.0042] _cell_length_c [8.7372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TcAs] _chemical_formula_sum '[Tc2 As2]' _cell_volume [68.2924] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.3333 0.6667 0.6217 1 As As1 2 0.3333 0.6667 0.1706 1 ]

ALEX_PBE

agm005219553

Co19(Si2B)4

data_[Co38Si16B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.5752] _cell_length_b [8.5830] _cell_length_c [8.4629] _cell_angle_alpha [90.0000] _cell_angle_beta [116.2025] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Co19(Si2B)4] _chemical_formula_sum '[Co38 Si16 B8]' _cell_volume [624.0408] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0011 0.5004 0.2828 1 Co Co1 4 0.0749 0.2014 0.6653 1 Co Co2 4 0.0753 0.7981 0.4105 1 Co Co3 4 0.0776 0.7946 0.9144 1 Co Co4 4 0.0781 0.2064 0.1623 1 Co Co5 4 0.2014 0.9255 0.2235 1 Co Co6 4 0.2016 0.0751 0.4783 1 Co Co7 4 0.2049 0.0774 0.9774 1 Co Co8 4 0.2053 0.9214 0.7294 1 Co Co9 2 0.0000 0.4999 0.0000 1 Si Si10 4 0.1601 0.6598 0.6757 1 Si Si11 4 0.1608 0.3391 0.4843 1 Si Si12 4 0.1613 0.3390 0.9464 1 Si Si13 4 0.1621 0.6617 0.2137 1 B B14 4 0.0026 0.9999 0.7542 1 B B15 2 0.0000 0.0019 0.0000 1 B B16 2 0.0000 0.9983 0.5000 1 ]

ALEX_SCAN

agm002303813

Sr2NpNbO6

data_[Sr4Np2Nb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Np 1.3600 1.7500 1.0000 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0803] _cell_length_b [5.8615] _cell_length_c [5.9126] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1534] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2NpNbO6] _chemical_formula_sum '[Sr4 Np2 Nb2 O12]' _cell_volume [285.6341] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2479 0.0000 0.7334 1 Np Np1 2 0.0000 0.0000 0.0000 1 Nb Nb2 2 0.0000 0.5000 0.5000 1 O O3 8 0.0511 0.2563 0.3102 1 O O4 4 0.2411 0.5000 0.8317 1 ]

ALEX_PBE

agm005080166

KInIrO6

data_[K1In1Ir1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.5561] _cell_length_b [5.5561] _cell_length_c [5.7955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [KInIrO6] _chemical_formula_sum '[K1 In1 Ir1 O6]' _cell_volume [154.9388] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.6667 0.3333 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.3333 0.6667 0.5000 1 O O3 6 0.0771 0.3716 0.6903 1 ]

ALEX_PBE

agm002156674

Li2YP2

data_[Li2Y1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0722] _cell_length_b [4.0722] _cell_length_c [6.6920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2YP2] _chemical_formula_sum '[Li2 Y1 P2]' _cell_volume [96.1040] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.6240 1 Y Y1 1 0.0000 0.0000 0.0000 1 P P2 2 0.3333 0.6667 0.2371 1 ]

OQMD

1274042

Er4Se3O4

data_[Er8Se6O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8836] _cell_length_b [3.8836] _cell_length_c [25.4449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Er4Se3O4] _chemical_formula_sum '[Er8 Se6 O8]' _cell_volume [383.7730] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1576 1 Er Er1 4 0.0000 0.0000 0.4266 1 Se Se2 4 0.0000 0.0000 0.2688 1 Se Se3 2 0.0000 0.0000 0.0000 1 O O4 8 0.0000 0.5000 0.1156 1 ]

ALEX_PBE

agm005964192

Ho3BeSi3

data_[Ho6Be2Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8319] _cell_length_b [4.1578] _cell_length_c [17.2595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ho3BeSi3] _chemical_formula_sum '[Ho6 Be2 Si6]' _cell_volume [274.9796] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.3167 1 Ho Ho1 2 0.0000 0.0000 0.6848 1 Ho Ho2 2 0.0000 0.5000 0.9989 1 Be Be3 2 0.0000 0.5000 0.4321 1 Si Si4 2 0.0000 0.0000 0.1447 1 Si Si5 2 0.0000 0.0000 0.8639 1 Si Si6 2 0.0000 0.5000 0.5589 1 ]

OQMD

1749465

LuSb2S4Br

data_[Lu4Sb8S16Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.7698] _cell_length_b [3.9112] _cell_length_c [12.0858] _cell_angle_alpha [90.0000] _cell_angle_beta [119.2002] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LuSb2S4Br] _chemical_formula_sum '[Lu4 Sb8 S16 Br4]' _cell_volume [857.0295] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.1621 0.5000 0.9349 1 Sb Sb1 4 0.0506 0.0000 0.2899 1 Sb Sb2 4 0.2059 0.5000 0.5937 1 S S3 4 0.0313 0.5000 0.7104 1 S S4 4 0.1048 0.0000 0.5256 1 S S5 4 0.1817 0.5000 0.3705 1 S S6 4 0.2107 0.0000 0.8515 1 Br Br7 4 0.1018 0.0000 0.0275 1 ]

OQMD

1035601

NaYNiSn

data_[Na4Y4Ni4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7592] _cell_length_b [6.7592] _cell_length_c [6.7592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaYNiSn] _chemical_formula_sum '[Na4 Y4 Ni4 Sn4]' _cell_volume [308.8064] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 1 Y Y1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm002007598

Th2TaFe

data_[Th6Ta3Fe3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2457] _cell_length_b [3.2457] _cell_length_c [30.8211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th2TaFe] _chemical_formula_sum '[Th6 Ta3 Fe3]' _cell_volume [281.1861] _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 [ Th Th0 6 0.0000 0.0000 0.0955 1 Ta Ta1 3 0.0000 0.0000 0.0000 1 Fe Fe2 3 -0.0000 -0.0000 0.5000 1 ]