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	agm005131776	Sm2GaCu2Pt5	data_[Sm4Ga2Cu4Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.5049] _cell_length_b [9.5049] _cell_length_c [3.8534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sm2GaCu2Pt5] _chemical_formula_sum '[Sm4 Ga2 Cu4 Pt10]' _cell_volume [348.1261] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1755 0.3245 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.1231 0.6231 0.0000 1 Pt Pt3 8 0.0650 0.7958 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm004730196	Ce4Sm3ThS8	data_[Ce12Sm9Th3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0427] _cell_length_b [8.0427] _cell_length_c [19.6812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce4Sm3ThS8] _chemical_formula_sum '[Ce12 Sm9 Th3 S24]' _cell_volume [1102.5076] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 9 0.0000 0.5000 0.5000 1 Ce Ce1 3 -0.0000 -0.0000 0.5000 1 Sm Sm2 9 0.0000 0.5000 0.0000 1 Th Th3 3 0.0000 0.0000 0.0000 1 S S4 18 0.0022 0.5011 0.2504 1 S S5 6 0.0000 0.0000 0.2506 1 ]
ALEX_PBE	agm004685691	Tb3Y3MgSe8	data_[Tb9Y9Mg3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1427] _cell_length_b [8.1427] _cell_length_c [19.9512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb3Y3MgSe8] _chemical_formula_sum '[Tb9 Y9 Mg3 Se24]' _cell_volume [1145.5942] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 9 0.0000 0.5000 0.5000 1 Y Y1 9 0.0000 0.5000 0.0000 1 Mg Mg2 3 -0.0000 -0.0000 0.0000 1 Se Se3 18 0.0088 0.5044 0.7476 1 Se Se4 6 0.0000 0.0000 0.2503 1 ]
ALEX_PBE	agm003300424	PmEr8	data_[Pm2Er16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.5733] _cell_length_b [10.5733] _cell_length_c [4.9698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PmEr8] _chemical_formula_sum '[Pm2 Er16]' _cell_volume [555.5952] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Er Er1 8 0.0000 0.3342 0.0000 1 Er Er2 8 0.1674 0.1674 0.5000 1 ]
ALEX_PBE	agm001766339	P2IrRuS	data_[P2Ir1Ru1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4334] _cell_length_b [4.4334] _cell_length_c [4.6372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [P2IrRuS] _chemical_formula_sum '[P2 Ir1 Ru1 S1]' _cell_volume [91.1461] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 2 0.0000 0.5000 0.0000 1 Ru Ru1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004441703	ZnPb3	data_[Zn1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.5879] _cell_length_b [4.1810] _cell_length_c [7.5393] _cell_angle_alpha [90.0000] _cell_angle_beta [95.0117] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ZnPb3] _chemical_formula_sum '[Zn1 Pb3]' _cell_volume [112.6669] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.5000 0.0000 1 Pb Pb1 2 0.4438 0.0000 0.2205 1 Pb Pb2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm001848856	CaBiAu	data_[Ca2Bi2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6512] _cell_length_b [3.6512] _cell_length_c [12.0158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CaBiAu] _chemical_formula_sum '[Ca2 Bi2 Au2]' _cell_volume [160.1845] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.9273 1 Bi Bi1 2 0.0000 0.0000 0.6290 1 Au Au2 2 0.0000 0.0000 0.2937 1 ]
ALEX_PBE	agm006029101	Tl(H2I)3	data_[Tl6H36I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [12.3307] _cell_length_b [12.3307] _cell_length_c [13.7368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Tl(H2I)3] _chemical_formula_sum '[Tl6 H36 I18]' _cell_volume [1808.7980] _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 [ Tl Tl0 6 0.0000 0.0000 0.0000 1 H H1 36 0.0672 0.1576 0.0767 1 I I2 18 0.0000 0.4750 0.7500 1 ]
ALEX_PBE	agm005450138	InCu4As	data_[In4Cu16As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1094] _cell_length_b [7.1094] _cell_length_c [7.1094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InCu4As] _chemical_formula_sum '[In4 Cu16 As4]' _cell_volume [359.3273] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.2500 0.2500 0.2500 1 Cu Cu1 16 0.1250 0.1250 0.6250 1 As As2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002823476	Rb2CuHg	data_[Rb8Cu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.6673] _cell_length_b [9.6673] _cell_length_c [7.6575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Rb2CuHg] _chemical_formula_sum '[Rb8 Cu4 Hg4]' _cell_volume [715.6436] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2211 0.2500 0.6250 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
MP	mp-1227035	Co10SnSb30	data_[Co40Sn4Sb120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9139] _cell_length_b [9.1270] _cell_length_c [32.8914] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2671] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Co10SnSb30] _chemical_formula_sum '[Co40 Sn4 Sb120]' _cell_volume [3802.0555] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.0500 0.2499 0.1000 1 Co Co1 8 0.0500 0.2500 0.6000 1 Co Co2 8 0.1499 0.2498 0.7999 1 Co Co3 8 0.1500 0.2499 0.2999 1 Co Co4 4 0.2500 0.2500 0.0000 1 Co Co5 4 0.2500 0.2500 0.5000 1 Sn Sn6 4 0.2002 0.5000 0.9003 1 Sb Sb7 8 0.0009 0.3403 0.1670 1 Sb Sb8 8 0.0362 0.3340 0.7318 1 Sb Sb9 8 0.0637 0.8341 0.4682 1 Sb Sb10 8 0.0999 0.1592 0.0334 1 Sb Sb11 8 0.1005 0.8408 0.3668 1 Sb Sb12 8 0.1364 0.8333 0.9317 1 Sb Sb13 8 0.1637 0.3340 0.6681 1 Sb Sb14 8 0.1999 0.3408 0.2333 1 Sb Sb15 8 0.2004 0.6591 0.5668 1 Sb Sb16 8 0.2366 0.3332 0.1318 1 Sb Sb17 4 0.0287 0.5000 0.0651 1 Sb Sb18 4 0.0382 0.5000 0.4013 1 Sb Sb19 4 0.0622 0.0000 0.7985 1 Sb Sb20 4 0.0703 0.0000 0.1351 1 Sb Sb21 4 0.1287 0.0000 0.2652 1 Sb Sb22 4 0.1381 0.0000 0.6013 1 Sb Sb23 4 0.1621 0.5000 0.9985 1 Sb Sb24 4 0.1709 0.5000 0.3350 1 Sb Sb25 4 0.2291 0.5000 0.4650 1 Sb Sb26 4 0.2381 0.5000 0.8011 1 ]
ALEX_PBE	agm005082419	MgMnBiO6	data_[Mg2Mn2Bi2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.2844] _cell_length_b [5.2844] _cell_length_c [8.8181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [MgMnBiO6] _chemical_formula_sum '[Mg2 Mn2 Bi2 O12]' _cell_volume [213.2557] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.3333 0.6667 0.7500 1 Bi Bi2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0315 0.3621 0.6282 1 ]
ALEX_PBE	agm004962741	NaDy(TlCl3)2	data_[Na2Dy2Tl4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3719] _cell_length_b [7.6902] _cell_length_c [12.8508] _cell_angle_alpha [90.0000] _cell_angle_beta [124.5709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaDy(TlCl3)2] _chemical_formula_sum '[Na2 Dy2 Tl4 Cl12]' _cell_volume [599.8878] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.5000 1 Dy Dy1 2 0.5000 0.0000 0.0000 1 Tl Tl2 4 0.2297 0.5651 0.7484 1 Cl Cl3 4 0.1654 0.6927 0.4565 1 Cl Cl4 4 0.2640 0.2141 0.4541 1 Cl Cl5 4 0.3477 0.5222 0.2577 1 ]
ALEX_PBE	agm002007318	PuSc2Hg	data_[Pu3Sc6Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2650] _cell_length_b [3.2650] _cell_length_c [32.6656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PuSc2Hg] _chemical_formula_sum '[Pu3 Sc6 Hg3]' _cell_volume [301.5650] _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 [ Pu Pu0 3 0.0000 0.0000 0.0000 1 Sc Sc1 6 0.0000 0.0000 0.0941 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm005107724	AcYAs2	data_[Ac3Y3As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2837] _cell_length_b [4.2837] _cell_length_c [22.2414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AcYAs2] _chemical_formula_sum '[Ac3 Y3 As6]' _cell_volume [353.4511] _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 0.6694 1 Y Y1 3 0.0000 0.0000 0.4983 1 As As2 3 0.0000 0.0000 0.0888 1 As As3 3 0.0000 0.0000 0.2435 1 ]
ALEX_PBE	agm003395817	Ce2NdSi2	data_[Ce4Nd2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.6020] _cell_length_b [4.2258] _cell_length_c [11.4612] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7509] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ce2NdSi2] _chemical_formula_sum '[Ce4 Nd2 Si4]' _cell_volume [264.6281] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.3190 0.7500 0.4841 1 Ce Ce1 2 0.4335 0.7500 0.1285 1 Nd Nd2 2 0.0259 0.7500 0.7750 1 Si Si3 2 0.1183 0.2500 0.9790 1 Si Si4 2 0.2157 0.2500 0.6353 1 ]
ALEX_PBE	agm001597065	Be2VCdGa	data_[Be2V1Cd1Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1847] _cell_length_b [4.1847] _cell_length_c [4.6732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2VCdGa] _chemical_formula_sum '[Be2 V1 Cd1 Ga1]' _cell_volume [81.8357] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.0000 1 V V1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 Ga Ga3 1 0.0000 0.0000 0.0000 1 ]
QE_TB	JQE-455764	ZrFeP	data_[Zr1Fe1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [9.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrFeP] _chemical_formula_sum '[Zr1 Fe1 P1]' _cell_volume [260.8051] _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 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.1738 1 P P2 1 0.0000 0.0000 0.7746 1 ]
ALEX_PBE	agm003760358	Li5AlAu	data_[Li20Al4Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.3758] _cell_length_b [7.8118] _cell_length_c [9.3830] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0146] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li5AlAu] _chemical_formula_sum '[Li20 Al4 Au4]' _cell_volume [451.3796] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.1157 0.0406 0.1560 1 Li Li1 8 0.1706 0.3986 0.0362 1 Li Li2 4 0.0000 0.3743 0.2500 1 Al Al3 4 0.2500 0.2500 0.5000 1 Au Au4 4 0.0000 0.2710 0.7500 1 ]
ALEX_PBE	agm001824327	Th3Al5Se12	data_[Th24Al40Se96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.9267] _cell_length_b [15.9267] _cell_length_c [15.9267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Th3Al5Se12] _chemical_formula_sum '[Th24 Al40 Se96]' _cell_volume [4039.9919] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 24 0.0000 0.2500 0.1250 1 Al Al1 24 0.0000 0.2500 0.3750 1 Al Al2 16 0.0000 0.0000 0.0000 1 Se Se3 96 0.0278 0.0601 0.6504 1 ]
ALEX_SCAN	agm004023420	AlSiAg2	data_[Al3Si3Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9307] _cell_length_b [2.9307] _cell_length_c [25.7787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AlSiAg2] _chemical_formula_sum '[Al3 Si3 Ag6]' _cell_volume [191.7491] _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 [ Al Al0 3 -0.0000 -0.0000 0.5000 1 Si Si1 3 0.0000 0.0000 0.0000 1 Ag Ag2 6 0.0000 0.0000 0.2503 1 ]
ALEX_PBE	agm005904270	Na3PuTl12	data_[Na3Pu1Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8949] _cell_length_b [4.8949] _cell_length_c [19.1270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na3PuTl12] _chemical_formula_sum '[Na3 Pu1 Tl12]' _cell_volume [458.2917] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.2457 1 Na Na1 1 0.0000 0.0000 0.5000 1 Pu Pu2 1 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.0000 0.5000 0.1232 1 Tl Tl4 4 0.0000 0.5000 0.3743 1 Tl Tl5 2 0.5000 0.5000 0.2482 1 Tl Tl6 1 0.5000 0.5000 0.0000 1 Tl Tl7 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003863150	MgHg2W	data_[Mg1Hg2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9281] _cell_length_b [2.9281] _cell_length_c [8.8547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgHg2W] _chemical_formula_sum '[Mg1 Hg2 W1]' _cell_volume [75.9200] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Hg Hg1 2 0.5000 0.5000 0.2496 1 W W2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003368399	Ti12Ni2Rh5	data_[Ti24Ni4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1446] _cell_length_b [5.7071] _cell_length_c [7.6243] _cell_angle_alpha [90.0000] _cell_angle_beta [100.6979] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti12Ni2Rh5] _chemical_formula_sum '[Ti24 Ni4 Rh10]' _cell_volume [604.7753] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.1541 0.2504 0.5288 1 Ti Ti1 8 0.1555 0.2469 0.9301 1 Ti Ti2 4 0.0024 0.5000 0.6841 1 Ti Ti3 4 0.0519 0.0000 0.2011 1 Ni Ni4 4 0.0000 0.3081 0.0000 1 Rh Rh5 4 0.1768 0.5000 0.2396 1 Rh Rh6 4 0.2342 0.0000 0.2403 1 Rh Rh7 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm003109644	La3ZnN	data_[La12Zn4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1331] _cell_length_b [9.8889] _cell_length_c [6.9978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [La3ZnN] _chemical_formula_sum '[La12 Zn4 N4]' _cell_volume [493.6160] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2382 0.0417 0.2635 1 La La1 4 0.0084 0.2500 0.9128 1 Zn Zn2 4 0.0154 0.7500 0.5162 1 N N3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001410264	CePmThBi	data_[Ce4Pm4Th4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8969] _cell_length_b [7.8969] _cell_length_c [7.8969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePmThBi] _chemical_formula_sum '[Ce4 Pm4 Th4 Bi4]' _cell_volume [492.4608] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.2500 0.2500 0.2500 1 Th Th2 4 0.2500 0.2500 0.7500 1 Bi Bi3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002101550	HfMoPb	data_[Hf4Mo4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.3858] _cell_length_b [4.6817] _cell_length_c [15.8123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [HfMoPb] _chemical_formula_sum '[Hf4 Mo4 Pb4]' _cell_volume [250.6442] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.1404 1 Hf Hf1 2 0.5000 0.0000 0.3289 1 Mo Mo2 2 0.0000 0.0000 0.8479 1 Mo Mo3 2 0.5000 0.0000 0.9745 1 Pb Pb4 2 0.0000 0.0000 0.5021 1 Pb Pb5 2 0.5000 0.0000 0.6958 1 ]
ALEX_PBE	agm001227801	PmThTe2	data_[Pm1Th1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4315] _cell_length_b [5.4315] _cell_length_c [3.8552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmThTe2] _chemical_formula_sum '[Pm1 Th1 Te2]' _cell_volume [113.7317] _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 [ Pm Pm0 1 0.5000 0.5000 0.5000 1 Th Th1 1 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 ]
MP	mp-1217968	Ta4SeS	data_[Ta4Se1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3629] _cell_length_b [3.3629] _cell_length_c [9.8088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ta4SeS] _chemical_formula_sum '[Ta4 Se1 S1]' _cell_volume [110.9280] _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 1 0.0000 0.0000 0.0755 1 Ta Ta1 1 0.0000 0.0000 0.7441 1 Ta Ta2 1 0.5000 0.5000 0.2433 1 Ta Ta3 1 0.5000 0.5000 0.9183 1 Se Se4 1 0.0000 0.0000 0.3721 1 S S5 1 0.5000 0.5000 0.6467 1 ]
ALEX_PBE	agm002500865	K3SrBi	data_[K3Sr1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.8790] _cell_length_b [6.8790] _cell_length_c [6.8790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [K3SrBi] _chemical_formula_sum '[K3 Sr1 Bi1]' _cell_volume [325.5198] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.5000 1 Sr Sr1 1 0.5000 0.5000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.0000 1 ]
OQMD	774751	HfZrCoAs	data_[Hf4Zr4Co4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4825] _cell_length_b [6.4825] _cell_length_c [6.4825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfZrCoAs] _chemical_formula_sum '[Hf4 Zr4 Co4 As4]' _cell_volume [272.4065] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 4 0.2500 0.2500 0.7500 1 Co Co2 4 0.2500 0.2500 0.2500 1 As As3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005956413	Hf5ZrN3	data_[Hf20Zr4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0367] _cell_length_b [7.5531] _cell_length_c [8.2883] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf5ZrN3] _chemical_formula_sum '[Hf20 Zr4 N12]' _cell_volume [563.7941] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1661 0.2042 0.1674 1 Hf Hf1 4 0.0000 0.2956 0.5000 1 Hf Hf2 4 0.0683 0.5000 0.8633 1 Hf Hf3 4 0.2350 0.0000 0.5307 1 Zr Zr4 4 0.0997 0.0000 0.8043 1 N N5 4 0.1630 0.5000 0.1662 1 N N6 4 0.1671 0.5000 0.6665 1 N N7 2 0.0000 0.0000 0.0000 1 N N8 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001262232	HoSbF	data_[Ho1Sb1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.9242] _cell_length_b [3.9242] _cell_length_c [4.7938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [HoSbF] _chemical_formula_sum '[Ho1 Sb1 F1]' _cell_volume [63.9291] _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 [ Ho Ho0 1 0.3333 0.6667 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 F F2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE	agm001256710	K3Ga5Hg12	data_[K24Ga40Hg96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.8057] _cell_length_b [17.8057] _cell_length_c [17.8057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [K3Ga5Hg12] _chemical_formula_sum '[K24 Ga40 Hg96]' _cell_volume [5645.1877] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 24 0.0000 0.2500 0.1250 1 Ga Ga1 24 0.0000 0.2500 0.3750 1 Ga Ga2 16 0.0000 0.0000 0.0000 1 Hg Hg3 96 0.0598 0.1239 0.9316 1 ]
ALEX_PBE	agm003007529	V2CuP2	data_[V4Cu2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4401] _cell_length_b [6.4401] _cell_length_c [3.0842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [V2CuP2] _chemical_formula_sum '[V4 Cu2 P4]' _cell_volume [127.9175] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.1472 0.6472 0.5000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 P P2 4 0.1459 0.3541 0.0000 1 ]
ALEX_PBE	agm004695662	Mn3NbTl3S8	data_[Mn9Nb3Tl9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2122] _cell_length_b [7.2122] _cell_length_c [22.3795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mn3NbTl3S8] _chemical_formula_sum '[Mn9 Nb3 Tl9 S24]' _cell_volume [1008.1334] _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 [ Mn Mn0 9 0.0000 0.5000 0.5000 1 Nb Nb1 3 0.0000 0.0000 0.5000 1 Tl Tl2 9 0.0000 0.5000 0.0000 1 S S3 18 0.0013 0.5007 0.7719 1 S S4 6 0.0000 0.0000 0.2240 1 ]
ALEX_PBE	agm002311487	Hf2SI2	data_[Hf6S3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9160] _cell_length_b [3.9160] _cell_length_c [31.6973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2SI2] _chemical_formula_sum '[Hf6 S3 I6]' _cell_volume [420.9579] _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 6 0.0000 0.0000 0.1311 1 S S1 3 -0.0000 -0.0000 0.5000 1 I I2 6 0.0000 0.0000 0.2665 1 ]
ALEX_PBE	agm001365673	TbGdGaFe	data_[Tb4Gd4Ga4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Gd 1.2000 1.8000 1.0750 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0389] _cell_length_b [7.0389] _cell_length_c [7.0389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbGdGaFe] _chemical_formula_sum '[Tb4 Gd4 Ga4 Fe4]' _cell_volume [348.7442] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 Gd Gd1 4 0.2500 0.2500 0.7500 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 Fe Fe3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003574975	Er6CoSn3	data_[Er24Co4Sn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.5742] _cell_length_b [14.3406] _cell_length_c [7.1644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Er6CoSn3] _chemical_formula_sum '[Er24 Co4 Sn12]' _cell_volume [1189.1598] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.1488 0.2556 0.6575 1 Er Er1 8 0.1607 0.0323 0.1892 1 Er Er2 4 0.0000 0.2618 0.1916 1 Er Er3 4 0.0000 0.4906 0.7454 1 Co Co4 4 0.0000 0.3630 0.4866 1 Sn Sn5 8 0.1831 0.3884 0.9949 1 Sn Sn6 4 0.0000 0.1130 0.8787 1 ]
ALEX_PBE	agm005877339	ThFe3Co2	data_[Th4Fe12Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.1817] _cell_length_b [7.8209] _cell_length_c [5.0000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ThFe3Co2] _chemical_formula_sum '[Th4 Fe12 Co8]' _cell_volume [359.0396] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3215 0.2500 1 Fe Fe1 8 0.1773 0.2742 0.7500 1 Fe Fe2 4 0.0000 0.0523 0.7500 1 Co Co3 8 0.2184 0.0000 0.0000 1 ]
ALEX_PBE	agm004608723	Er3Tm2ThSe6	data_[Er6Tm4Th2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.6312] _cell_length_b [4.0191] _cell_length_c [8.2125] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6697] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er3Tm2ThSe6] _chemical_formula_sum '[Er6 Tm4 Th2 Se12]' _cell_volume [569.9246] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1581 0.0000 0.8363 1 Er Er1 2 0.0000 0.5000 0.5000 1 Tm Tm2 4 0.1634 0.0000 0.3303 1 Th Th3 2 0.0000 0.5000 0.0000 1 Se Se4 4 0.0031 0.0000 0.2656 1 Se Se5 4 0.1690 0.5000 0.5846 1 Se Se6 4 0.1750 0.5000 0.0919 1 ]
ALEX_PBE	agm005085566	HoPuTlBr6	data_[Ho2Pu2Tl2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.4765] _cell_length_b [7.4765] _cell_length_c [14.6036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [HoPuTlBr6] _chemical_formula_sum '[Ho2 Pu2 Tl2 Br12]' _cell_volume [706.9532] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.7500 1 Pu Pu1 2 0.3333 0.6667 0.2500 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 Br Br3 12 0.0178 0.3739 0.6370 1 ]
ALEX_PBE	agm005684212	Ca2Hg4Bi5	data_[Ca4Hg8Bi10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5138] _cell_length_b [11.1575] _cell_length_c [14.1357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca2Hg4Bi5] _chemical_formula_sum '[Ca4 Hg8 Bi10]' _cell_volume [711.9093] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.3309 1 Hg Hg1 4 0.0000 0.0000 0.1001 1 Hg Hg2 4 0.0000 0.2037 0.5000 1 Bi Bi3 8 0.0000 0.3218 0.3053 1 Bi Bi4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm002928531	Li(LaSc)2	data_[Li2La4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4864] _cell_length_b [4.4864] _cell_length_c [15.7914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li(LaSc)2] _chemical_formula_sum '[Li2 La4 Sc4]' _cell_volume [317.8389] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 4 0.0000 0.5000 0.2500 1 Sc Sc2 4 0.0000 0.0000 0.4090 1 ]
ALEX_PBE	agm001491578	Sr2MnReH	data_[Sr2Mn1Re1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9990] _cell_length_b [5.9990] _cell_length_c [3.5052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2MnReH] _chemical_formula_sum '[Sr2 Mn1 Re1 H1]' _cell_volume [126.1445] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Re Re2 1 0.0000 0.0000 0.0000 1 H H3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005978625	NaPu3Pt8	data_[Na3Pu9Pt24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.4348] _cell_length_b [5.4348] _cell_length_c [26.5858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaPu3Pt8] _chemical_formula_sum '[Na3 Pu9 Pt24]' _cell_volume [680.0534] _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 [ Na Na0 3 0.0000 0.0000 0.8741 1 Pu Pu1 3 0.0000 0.0000 0.3762 1 Pu Pu2 3 0.0000 0.0000 0.5025 1 Pu Pu3 3 0.0000 0.0000 0.9977 1 Pt Pt4 9 0.0014 0.5007 0.9376 1 Pt Pt5 9 0.1671 0.3342 0.7706 1 Pt Pt6 3 0.0000 0.0000 0.1877 1 Pt Pt7 3 0.0000 0.0000 0.6873 1 ]
ALEX_PBE	agm002539572	NiOsN3	data_[Ni1Os1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8316] _cell_length_b [3.8316] _cell_length_c [3.8316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NiOsN3] _chemical_formula_sum '[Ni1 Os1 N3]' _cell_volume [56.2532] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.0000 1 Os Os1 1 0.5000 0.5000 0.5000 1 N N2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm004586958	Cs2Np(RhS3)2	data_[Cs4Np2Rh4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Np 1.3600 1.7500 1.0000 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2332] _cell_length_b [10.9714] _cell_length_c [8.4751] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0923] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Np(RhS3)2] _chemical_formula_sum '[Cs4 Np2 Rh4 S12]' _cell_volume [564.5276] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1631 0.5000 1 Np Np1 2 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.3339 0.0000 1 S S3 8 0.2319 0.1810 0.1663 1 S S4 4 0.1854 0.5000 0.1694 1 ]
ALEX_PBE	agm001062697	NdTmOs	data_[Nd4Tm4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8666] _cell_length_b [6.9042] _cell_length_c [8.4461] _cell_angle_alpha [90.0000] _cell_angle_beta [127.4488] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NdTmOs] _chemical_formula_sum '[Nd4 Tm4 Os4]' _cell_volume [317.8905] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2772 0.6671 0.5747 1 Tm Tm1 4 0.2188 0.1659 0.4213 1 Os Os2 4 0.2256 0.0113 0.7311 1 ]
OQMD	1532726	PaBO2	data_[Pa4B4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1198] _cell_length_b [8.9255] _cell_length_c [3.3934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PaBO2] _chemical_formula_sum '[Pa4 B4 O8]' _cell_volume [215.6448] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.2800 0.7500 1 B B1 4 0.0000 0.0000 0.0000 1 O O2 8 0.1781 0.3471 0.2500 1 ]
QE_TB	JQE-77612	MnNbAs	data_[Mn1Nb1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.5963] _cell_length_b [2.5963] _cell_length_c [5.4675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [MnNbAs] _chemical_formula_sum '[Mn1 Nb1 As1]' _cell_volume [31.9185] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.3333 0.6667 0.3134 1 Nb Nb1 1 0.6667 0.3333 0.6570 1 As As2 1 0.0000 0.0000 0.0296 1 ]
ALEX_PBE	agm001244149	Pu2HfAu	data_[Pu2Hf1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hf 1.3000 1.5500 0.8500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1948] _cell_length_b [4.1948] _cell_length_c [5.0492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pu2HfAu] _chemical_formula_sum '[Pu2 Hf1 Au1]' _cell_volume [88.8464] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.5000 0.0000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 Au Au2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004953785	AlCr2TcO6	data_[Al3Cr6Tc3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.0381] _cell_length_b [5.0381] _cell_length_c [13.8901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [AlCr2TcO6] _chemical_formula_sum '[Al3 Cr6 Tc3 O18]' _cell_volume [305.3342] _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 [ Al Al0 3 0.0000 0.0000 0.3166 1 Cr Cr1 3 0.0000 0.0000 0.0156 1 Cr Cr2 3 0.0000 0.0000 0.5148 1 Tc Tc3 3 0.0000 0.0000 0.8206 1 O O4 9 0.0029 0.7063 0.4121 1 O O5 9 0.0059 0.3543 0.5858 1 ]
ALEX_PBE	agm002729371	TaOsS2	data_[Ta4Os4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0826] _cell_length_b [6.0826] _cell_length_c [6.0826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaOsS2] _chemical_formula_sum '[Ta4 Os4 S8]' _cell_volume [225.0476] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 4 0.0000 0.0000 0.0000 1 S S2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN	agm004404538	InRePt	data_[In1Re1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5554] _cell_length_b [4.5554] _cell_length_c [2.7314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [InRePt] _chemical_formula_sum '[In1 Re1 Pt1]' _cell_volume [49.0876] _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 [ In In0 1 0.0000 0.0000 0.0000 1 Re Re1 1 0.3333 0.6667 0.5000 1 Pt Pt2 1 0.6667 0.3333 0.0000 1 ]
ALEX_SCAN	agm002532557	ZrCdN3	data_[Zr1Cd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2109] _cell_length_b [4.2109] _cell_length_c [4.2109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrCdN3] _chemical_formula_sum '[Zr1 Cd1 N3]' _cell_volume [74.6668] _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 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 N N2 3 0.0000 0.0000 0.5000 1 ]
OQMD	941165	ErAlOs	data_[Er4Al4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2455] _cell_length_b [6.2455] _cell_length_c [6.2455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErAlOs] _chemical_formula_sum '[Er4 Al4 Os4]' _cell_volume [243.6109] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.7500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN	agm001583026	BaBiOs2I	data_[Ba1Bi1Os2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0256] _cell_length_b [5.0256] _cell_length_c [6.3173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaBiOs2I] _chemical_formula_sum '[Ba1 Bi1 Os2 I1]' _cell_volume [159.5511] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 Os Os2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005046016	PmGa3CoOs	data_[Pm4Ga12Co4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.6582] _cell_length_b [10.4744] _cell_length_c [5.7492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmGa3CoOs] _chemical_formula_sum '[Pm4 Ga12 Co4 Os4]' _cell_volume [461.1727] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2797 0.7500 1 Ga Ga1 8 0.2480 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.1987 0.2500 1 Co Co3 4 0.0000 0.0165 0.7500 1 Os Os4 4 0.0000 0.4266 0.2500 1 ]
ALEX_PBE	agm005573544	Pr3Er2Tm3	data_[Pr6Er4Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.9072] _cell_length_b [5.9193] _cell_length_c [14.8915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr3Er2Tm3] _chemical_formula_sum '[Pr6 Er4 Tm6]' _cell_volume [520.7072] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.5000 0.1332 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Er Er2 4 0.0000 0.0000 0.2531 1 Tm Tm3 4 0.0000 0.5000 0.3749 1 Tm Tm4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005786435	MgCr2Ir3	data_[Mg1Cr2Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7454] _cell_length_b [2.7454] _cell_length_c [11.1022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgCr2Ir3] _chemical_formula_sum '[Mg1 Cr2 Ir3]' _cell_volume [83.6795] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.5000 1 Cr Cr1 2 0.0000 0.0000 0.1644 1 Ir Ir2 2 0.5000 0.5000 0.3143 1 Ir Ir3 1 0.5000 0.5000 0.0000 1 ]
QE_TB	JQE-635748	Na3Cr	data_[Na6Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.3630] _cell_length_b [10.8855] _cell_length_c [2.6141] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9584] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Na3Cr] _chemical_formula_sum '[Na6 Cr2]' _cell_volume [179.3196] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3710 0.2265 0.5075 1 Na Na1 2 0.0595 0.0000 0.7356 1 Cr Cr2 2 0.1033 0.5000 0.0732 1 ]
ALEX_PBE	agm004431305	Cr2SiBr	data_[Cr4Si2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6073] _cell_length_b [3.6073] _cell_length_c [12.0592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Cr2SiBr] _chemical_formula_sum '[Cr4 Si2 Br2]' _cell_volume [156.9204] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.0000 0.5000 0.2500 1 Si Si2 2 0.0000 0.5000 0.7500 1 Br Br3 2 0.0000 0.0000 0.5000 1 ]
OQMD	490970	SrCe2Sn	data_[Sr4Ce8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ce 1.1200 1.8500 1.0800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0893] _cell_length_b [8.0893] _cell_length_c [8.0893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrCe2Sn] _chemical_formula_sum '[Sr4 Ce8 Sn4]' _cell_volume [529.3283] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ce Ce1 8 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 ]
OQMD	1546048	Sr2LiP2Au	data_[Sr2Li1P2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3568] _cell_length_b [4.3568] _cell_length_c [8.3275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Sr2LiP2Au] _chemical_formula_sum '[Sr2 Li1 P2 Au1]' _cell_volume [136.8905] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.2460 1 Li Li1 1 0.6667 0.3333 0.0000 1 P P2 1 0.3333 0.6667 0.0000 1 P P3 1 0.6667 0.3333 0.5000 1 Au Au4 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE	agm004518391	Ho2Be4ZnPt3	data_[Ho2Be4Zn1Pt3] 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 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9562] _cell_length_b [3.9562] _cell_length_c [9.7332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ho2Be4ZnPt3] _chemical_formula_sum '[Ho2 Be4 Zn1 Pt3]' _cell_volume [152.3394] _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 [ Ho Ho0 2 0.0000 0.5000 0.2534 1 Be Be1 2 0.0000 0.5000 0.8669 1 Be Be2 1 0.0000 0.0000 0.5000 1 Be Be3 1 0.5000 0.5000 0.5000 1 Zn Zn4 1 0.5000 0.5000 0.0000 1 Pt Pt5 2 0.0000 0.5000 0.6266 1 Pt Pt6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004878721	Li2PuBiO8	data_[Li4Pu2Bi2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.3443] _cell_length_b [6.3443] _cell_length_c [7.7072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Li2PuBiO8] _chemical_formula_sum '[Li4 Pu2 Bi2 O16]' _cell_volume [310.2126] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Li Li1 2 0.0000 0.5000 0.2500 1 Pu Pu2 2 0.0000 0.5000 0.7500 1 Bi Bi3 2 0.0000 0.0000 0.0000 1 O O4 8 0.0000 0.1990 0.7215 1 O O5 8 0.0000 0.3547 0.0318 1 ]
QE_TB	JQE-658908	NbSi	data_[Nb1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.8126] _cell_length_b [2.8539] _cell_length_c [4.3321] _cell_angle_alpha [84.0969] _cell_angle_beta [87.9615] _cell_angle_gamma [67.2888] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NbSi] _chemical_formula_sum '[Nb1 Si1]' _cell_volume [31.9066] _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 0.5049 0.3764 0.5475 1 Si Si1 1 0.1210 0.0967 0.0470 1 ]
ALEX_PBE	agm004541426	Pm2Fe2Si2C	data_[Pm4Fe4Si4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7573] _cell_length_b [3.9885] _cell_length_c [6.9237] _cell_angle_alpha [90.0000] _cell_angle_beta [129.0406] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2Fe2Si2C] _chemical_formula_sum '[Pm4 Fe4 Si4 C2]' _cell_volume [230.7311] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0588 0.5000 0.2974 1 Fe Fe1 4 0.1973 0.0000 0.0897 1 Si Si2 4 0.1723 0.0000 0.7331 1 C C3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003888247	TaRhBr2	data_[Ta1Rh1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2712] _cell_length_b [3.2712] _cell_length_c [6.4962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaRhBr2] _chemical_formula_sum '[Ta1 Rh1 Br2]' _cell_volume [69.5122] _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 1 0.5000 0.5000 0.5000 1 Rh Rh1 1 0.5000 0.5000 0.0000 1 Br Br2 2 0.0000 0.0000 0.2577 1 ]
ALEX_PBE	agm005866551	Pr2ErIn2	data_[Pr8Er4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5738] _cell_length_b [25.8323] _cell_length_c [4.9509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pr2ErIn2] _chemical_formula_sum '[Pr8 Er4 In8]' _cell_volume [584.9632] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0482 0.2500 1 Pr Pr1 4 0.0000 0.2393 0.2500 1 Er Er2 4 0.0000 0.1440 0.7500 1 In In3 4 0.0000 0.3516 0.7500 1 In In4 4 0.0000 0.4492 0.2500 1 ]
ALEX_PBE	agm004985511	Nd2CdSiO6	data_[Nd2Cd1Si1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.3438] _cell_length_b [5.3438] _cell_length_c [4.8779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Nd2CdSiO6] _chemical_formula_sum '[Nd2 Cd1 Si1 O6]' _cell_volume [139.2918] _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 2 0.0000 0.5000 0.0106 1 Cd Cd1 1 0.5000 0.5000 0.5525 1 Si Si2 1 0.0000 0.0000 0.6082 1 O O3 4 0.2217 0.2217 0.7215 1 O O4 1 0.0000 0.0000 0.2642 1 O O5 1 0.5000 0.5000 0.1148 1 ]
ALEX_PBE	agm003593293	Dy(AlNi)4	data_[Dy2Al8Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [8.1678] _cell_length_b [8.1678] _cell_length_c [4.4113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Dy(AlNi)4] _chemical_formula_sum '[Dy2 Al8 Ni8]' _cell_volume [294.2931] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.1052 0.6181 0.5000 1 Ni Ni2 8 0.1850 0.6889 0.0000 1 ]
ALEX_PBE	agm003684072	Tb6YHo12	data_[Tb18Y3Ho36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.8478] _cell_length_b [11.8478] _cell_length_c [15.1310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb6YHo12] _chemical_formula_sum '[Tb18 Y3 Ho36]' _cell_volume [1839.3903] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 18 0.0096 0.5876 0.6787 1 Y Y1 3 0.0000 0.0000 0.0000 1 Ho Ho2 18 0.0174 0.1811 0.1915 1 Ho Ho3 18 0.0409 0.1890 0.4157 1 ]
ALEX_SCAN	agm002293803	Na2U(NiSe2)2	data_[Na4U2Ni4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.8081] _cell_length_b [3.8182] _cell_length_c [7.3503] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0213] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2U(NiSe2)2] _chemical_formula_sum '[Na4 U2 Ni4 Se8]' _cell_volume [364.1051] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1348 0.0000 0.5654 1 U U1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.1819 0.5000 0.9976 1 Se Se3 4 0.0199 0.5000 0.7440 1 Se Se4 4 0.2072 0.0000 0.1970 1 ]
ALEX_SCAN	agm002147781	NaCdF3	data_[Na4Cd4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2468] _cell_length_b [10.6064] _cell_length_c [7.8835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaCdF3] _chemical_formula_sum '[Na4 Cd4 F12]' _cell_volume [271.4868] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.2479 0.2500 1 Cd Cd1 4 0.0000 0.5000 0.0000 1 F F2 8 0.0000 0.1366 0.5700 1 F F3 4 0.0000 0.4047 0.7500 1 ]
ALEX_PBE	agm004791949	Tb4HgPdRu2	data_[Tb12Hg3Pd3Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9695] _cell_length_b [4.9695] _cell_length_c [24.4149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb4HgPdRu2] _chemical_formula_sum '[Tb12 Hg3 Pd3 Ru6]' _cell_volume [522.1749] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.1280 1 Tb Tb1 6 0.0000 0.0000 0.3789 1 Hg Hg2 3 0.0000 0.0000 0.0000 1 Ru Ru3 6 0.0000 0.0000 0.2497 1 Pd Pd4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN	agm002148431	K2ErF6	data_[K2Er1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.5410] _cell_length_b [6.5410] _cell_length_c [3.5212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [K2ErF6] _chemical_formula_sum '[K2 Er1 F6]' _cell_volume [130.4698] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.5000 1 Er Er1 1 0.0000 0.0000 0.0000 1 F F2 3 0.0000 0.2255 0.5000 1 F F3 3 0.0000 0.6604 0.0000 1 ]
ALEX_PBE	agm001537332	SrZrVRu2	data_[Sr1Zr1V1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7717] _cell_length_b [4.7717] _cell_length_c [4.6528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrZrVRu2] _chemical_formula_sum '[Sr1 Zr1 V1 Ru2]' _cell_volume [105.9394] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 V V2 1 0.0000 0.0000 0.5000 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 ]
OQMD	415693	HoHf2Al	data_[Ho4Hf8Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0291] _cell_length_b [7.0291] _cell_length_c [7.0291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoHf2Al] _chemical_formula_sum '[Ho4 Hf8 Al4]' _cell_volume [347.2988] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Hf Hf1 8 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003369613	Pr12Cd5Hg2	data_[Pr24Cd10Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0579] _cell_length_b [10.8353] _cell_length_c [8.6295] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2541] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr12Cd5Hg2] _chemical_formula_sum '[Pr24 Cd10 Hg4]' _cell_volume [1177.9366] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1063 0.2736 0.3956 1 Pr Pr1 8 0.1711 0.1778 0.8199 1 Pr Pr2 4 0.1029 0.5000 0.7221 1 Pr Pr3 4 0.1103 0.0000 0.1573 1 Cd Cd4 4 0.1181 0.5000 0.1158 1 Cd Cd5 4 0.2310 0.0000 0.5321 1 Cd Cd6 2 0.0000 0.0000 0.5000 1 Hg Hg7 4 0.0000 0.2680 0.0000 1 ]
ALEX_PBE	agm004877223	AcSn(TeO4)2	data_[Ac1Sn1Te2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2603] _cell_length_b [6.2603] _cell_length_c [7.2995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [AcSn(TeO4)2] _chemical_formula_sum '[Ac1 Sn1 Te2 O8]' _cell_volume [247.7520] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Te Te2 2 0.3333 0.6667 0.8143 1 O O3 6 0.1631 0.3263 0.7414 1 O O4 2 0.3333 0.6667 0.0635 1 ]
ALEX_PBE	agm005762853	SmTmSn6	data_[Sm1Tm1Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7941] _cell_length_b [4.7941] _cell_length_c [9.1705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmTmSn6] _chemical_formula_sum '[Sm1 Tm1 Sn6]' _cell_volume [210.7688] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Tm Tm1 1 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.5000 0.2549 1 Sn Sn3 1 0.5000 0.5000 0.0000 1 Sn Sn4 1 0.5000 0.5000 0.5000 1 ]
QE_TB	JQE-595703	MgPtRh4	data_[Mg4Pt4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5805] _cell_length_b [6.5805] _cell_length_c [6.5805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgPtRh4] _chemical_formula_sum '[Mg4 Pt4 Rh16]' _cell_volume [284.9497] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Rh Rh1 16 0.1256 0.3744 0.8744 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm001357658	TbScNiOs	data_[Tb4Sc4Ni4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6121] _cell_length_b [6.6121] _cell_length_c [6.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbScNiOs] _chemical_formula_sum '[Tb4 Sc4 Ni4 Os4]' _cell_volume [289.0844] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm003771293	LiTbMg6	data_[Li1Tb1Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7848] _cell_length_b [4.7848] _cell_length_c [8.2840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTbMg6] _chemical_formula_sum '[Li1 Tb1 Mg6]' _cell_volume [189.6546] _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 0.5000 1 Tb Tb1 1 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0000 0.5000 0.2693 1 Mg Mg3 1 0.5000 0.5000 0.0000 1 Mg Mg4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004550397	Pm2Ho(GaCu)2	data_[Pm6Ho3Ga6Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3919] _cell_length_b [4.3919] _cell_length_c [28.0692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2Ho(GaCu)2] _chemical_formula_sum '[Pm6 Ho3 Ga6 Cu6]' _cell_volume [468.8893] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.1227 1 Ho Ho1 3 0.0000 0.0000 0.0000 1 Ga Ga2 6 0.0000 0.0000 0.2690 1 Cu Cu3 6 0.0000 0.0000 0.3912 1 ]
ALEX_PBE	agm004209391	TaIn2Os	data_[Ta1In2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0811] _cell_length_b [4.2491] _cell_length_c [5.6746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TaIn2Os] _chemical_formula_sum '[Ta1 In2 Os1]' _cell_volume [74.2925] _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 1 0.0000 0.0000 0.5000 1 In In1 2 0.5000 0.5000 0.2422 1 Os Os2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004518876	Ce2As4Ir3Pt	data_[Ce2As4Ir3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3845] _cell_length_b [4.3845] _cell_length_c [9.7847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ce2As4Ir3Pt] _chemical_formula_sum '[Ce2 As4 Ir3 Pt1]' _cell_volume [188.1044] _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 2 0.0000 0.5000 0.2537 1 As As1 2 0.0000 0.5000 0.8636 1 As As2 1 0.0000 0.0000 0.5000 1 As As3 1 0.5000 0.5000 0.5000 1 Ir Ir4 2 0.0000 0.5000 0.6159 1 Ir Ir5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
OQMD	490318	LiCe2Lu	data_[Li4Ce8Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9039] _cell_length_b [7.9039] _cell_length_c [7.9039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiCe2Lu] _chemical_formula_sum '[Li4 Ce8 Lu4]' _cell_volume [493.7737] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Ce Ce1 8 0.2500 0.2500 0.2500 1 Lu Lu2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm001491117	ScGaSe2F	data_[Sc1Ga1Se2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7168] _cell_length_b [4.7168] _cell_length_c [5.2320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScGaSe2F] _chemical_formula_sum '[Sc1 Ga1 Se2 F1]' _cell_volume [116.4007] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.0000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm006049558	Ac(Nd3Se4)2	data_[Ac4Nd24Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.9896] _cell_length_b [11.9896] _cell_length_c [11.9896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ac(Nd3Se4)2] _chemical_formula_sum '[Ac4 Nd24 Se32]' _cell_volume [1723.5083] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Nd Nd1 24 0.0000 0.2500 0.2500 1 Se Se2 24 0.0000 0.0000 0.2602 1 Se Se3 8 0.2500 0.2500 0.2500 1 ]
OQMD	387954	NaCr2Bi	data_[Na4Cr8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0366] _cell_length_b [7.0366] _cell_length_c [7.0366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaCr2Bi] _chemical_formula_sum '[Na4 Cr8 Bi4]' _cell_volume [348.4015] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Cr Cr1 8 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002381218	ScOs2Pt	data_[Sc1Os2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8847] _cell_length_b [3.8847] _cell_length_c [4.1237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScOs2Pt] _chemical_formula_sum '[Sc1 Os2 Pt1]' _cell_volume [62.2315] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Os Os1 2 0.0000 0.5000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm004199862	Al2NiHg	data_[Al4Ni2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4837] _cell_length_b [6.0938] _cell_length_c [3.7765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Al2NiHg] _chemical_formula_sum '[Al4 Ni2 Hg2]' _cell_volume [126.1964] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.5000 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005816504	TbNpTe6	data_[Tb2Np2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3654] _cell_length_b [4.3643] _cell_length_c [26.4874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TbNpTe6] _chemical_formula_sum '[Tb2 Np2 Te12]' _cell_volume [504.6391] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.8284 1 Np Np1 2 0.5000 0.0000 0.1707 1 Te Te2 2 0.0000 0.0000 0.0801 1 Te Te3 2 0.0000 0.0000 0.4214 1 Te Te4 2 0.0000 0.0000 0.7053 1 Te Te5 2 0.5000 0.0000 0.2925 1 Te Te6 2 0.5000 0.0000 0.5801 1 Te Te7 2 0.5000 0.0000 0.9215 1 ]
ALEX_PBE	agm003647656	Nd4Dy5Sc	data_[Nd8Dy10Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [10.6572] _cell_length_b [10.6572] _cell_length_c [5.8832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Nd4Dy5Sc] _chemical_formula_sum '[Nd8 Dy10 Sc2]' _cell_volume [668.1980] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.0000 0.3219 0.4421 1 Dy Dy1 8 0.1860 0.1860 0.9641 1 Dy Dy2 2 0.0000 0.0000 0.6792 1 Sc Sc3 2 0.0000 0.0000 0.2065 1 ]
ALEX_PBE	agm001127939	PuSn2Pd	data_[Pu1Sn2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3762] _cell_length_b [3.3762] _cell_length_c [7.7869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PuSn2Pd] _chemical_formula_sum '[Pu1 Sn2 Pd1]' _cell_volume [88.7628] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.5000 0.5000 0.5000 1 Sn Sn1 2 0.0000 0.0000 0.2096 1 Pd Pd2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm001588041	GaGeBBr2	data_[Ga1Ge1B1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3913] _cell_length_b [5.3913] _cell_length_c [5.2348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaGeBBr2] _chemical_formula_sum '[Ga1 Ge1 B1 Br2]' _cell_volume [152.1577] _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 [ Ga Ga0 1 0.0000 0.0000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 B B2 1 0.5000 0.5000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
OQMD	1534588	Ce2AlSi3	data_[Ce2Al1Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5906] _cell_length_b [5.5906] _cell_length_c [5.3661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ce2AlSi3] _chemical_formula_sum '[Ce2 Al1 Si3]' _cell_volume [145.2462] _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 2 0.3333 0.6667 0.0000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Si Si2 3 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm005131776

Sm2GaCu2Pt5

data_[Sm4Ga2Cu4Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.5049] _cell_length_b [9.5049] _cell_length_c [3.8534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sm2GaCu2Pt5] _chemical_formula_sum '[Sm4 Ga2 Cu4 Pt10]' _cell_volume [348.1261] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1755 0.3245 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.1231 0.6231 0.0000 1 Pt Pt3 8 0.0650 0.7958 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm004730196

Ce4Sm3ThS8

data_[Ce12Sm9Th3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0427] _cell_length_b [8.0427] _cell_length_c [19.6812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce4Sm3ThS8] _chemical_formula_sum '[Ce12 Sm9 Th3 S24]' _cell_volume [1102.5076] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 9 0.0000 0.5000 0.5000 1 Ce Ce1 3 -0.0000 -0.0000 0.5000 1 Sm Sm2 9 0.0000 0.5000 0.0000 1 Th Th3 3 0.0000 0.0000 0.0000 1 S S4 18 0.0022 0.5011 0.2504 1 S S5 6 0.0000 0.0000 0.2506 1 ]

ALEX_PBE

agm004685691

Tb3Y3MgSe8

data_[Tb9Y9Mg3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1427] _cell_length_b [8.1427] _cell_length_c [19.9512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb3Y3MgSe8] _chemical_formula_sum '[Tb9 Y9 Mg3 Se24]' _cell_volume [1145.5942] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 9 0.0000 0.5000 0.5000 1 Y Y1 9 0.0000 0.5000 0.0000 1 Mg Mg2 3 -0.0000 -0.0000 0.0000 1 Se Se3 18 0.0088 0.5044 0.7476 1 Se Se4 6 0.0000 0.0000 0.2503 1 ]

ALEX_PBE

agm003300424

PmEr8

data_[Pm2Er16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.5733] _cell_length_b [10.5733] _cell_length_c [4.9698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PmEr8] _chemical_formula_sum '[Pm2 Er16]' _cell_volume [555.5952] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Er Er1 8 0.0000 0.3342 0.0000 1 Er Er2 8 0.1674 0.1674 0.5000 1 ]

ALEX_PBE

agm001766339

P2IrRuS

data_[P2Ir1Ru1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4334] _cell_length_b [4.4334] _cell_length_c [4.6372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [P2IrRuS] _chemical_formula_sum '[P2 Ir1 Ru1 S1]' _cell_volume [91.1461] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 2 0.0000 0.5000 0.0000 1 Ru Ru1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004441703

ZnPb3

data_[Zn1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.5879] _cell_length_b [4.1810] _cell_length_c [7.5393] _cell_angle_alpha [90.0000] _cell_angle_beta [95.0117] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ZnPb3] _chemical_formula_sum '[Zn1 Pb3]' _cell_volume [112.6669] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.5000 0.0000 1 Pb Pb1 2 0.4438 0.0000 0.2205 1 Pb Pb2 1 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm001848856

CaBiAu

data_[Ca2Bi2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6512] _cell_length_b [3.6512] _cell_length_c [12.0158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CaBiAu] _chemical_formula_sum '[Ca2 Bi2 Au2]' _cell_volume [160.1845] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.9273 1 Bi Bi1 2 0.0000 0.0000 0.6290 1 Au Au2 2 0.0000 0.0000 0.2937 1 ]

ALEX_PBE

agm006029101

Tl(H2I)3

data_[Tl6H36I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [12.3307] _cell_length_b [12.3307] _cell_length_c [13.7368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Tl(H2I)3] _chemical_formula_sum '[Tl6 H36 I18]' _cell_volume [1808.7980] _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 [ Tl Tl0 6 0.0000 0.0000 0.0000 1 H H1 36 0.0672 0.1576 0.0767 1 I I2 18 0.0000 0.4750 0.7500 1 ]

ALEX_PBE

agm005450138

InCu4As

data_[In4Cu16As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1094] _cell_length_b [7.1094] _cell_length_c [7.1094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InCu4As] _chemical_formula_sum '[In4 Cu16 As4]' _cell_volume [359.3273] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.2500 0.2500 0.2500 1 Cu Cu1 16 0.1250 0.1250 0.6250 1 As As2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002823476

Rb2CuHg

data_[Rb8Cu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.6673] _cell_length_b [9.6673] _cell_length_c [7.6575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Rb2CuHg] _chemical_formula_sum '[Rb8 Cu4 Hg4]' _cell_volume [715.6436] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2211 0.2500 0.6250 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]

MP

mp-1227035

Co10SnSb30

data_[Co40Sn4Sb120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9139] _cell_length_b [9.1270] _cell_length_c [32.8914] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2671] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Co10SnSb30] _chemical_formula_sum '[Co40 Sn4 Sb120]' _cell_volume [3802.0555] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.0500 0.2499 0.1000 1 Co Co1 8 0.0500 0.2500 0.6000 1 Co Co2 8 0.1499 0.2498 0.7999 1 Co Co3 8 0.1500 0.2499 0.2999 1 Co Co4 4 0.2500 0.2500 0.0000 1 Co Co5 4 0.2500 0.2500 0.5000 1 Sn Sn6 4 0.2002 0.5000 0.9003 1 Sb Sb7 8 0.0009 0.3403 0.1670 1 Sb Sb8 8 0.0362 0.3340 0.7318 1 Sb Sb9 8 0.0637 0.8341 0.4682 1 Sb Sb10 8 0.0999 0.1592 0.0334 1 Sb Sb11 8 0.1005 0.8408 0.3668 1 Sb Sb12 8 0.1364 0.8333 0.9317 1 Sb Sb13 8 0.1637 0.3340 0.6681 1 Sb Sb14 8 0.1999 0.3408 0.2333 1 Sb Sb15 8 0.2004 0.6591 0.5668 1 Sb Sb16 8 0.2366 0.3332 0.1318 1 Sb Sb17 4 0.0287 0.5000 0.0651 1 Sb Sb18 4 0.0382 0.5000 0.4013 1 Sb Sb19 4 0.0622 0.0000 0.7985 1 Sb Sb20 4 0.0703 0.0000 0.1351 1 Sb Sb21 4 0.1287 0.0000 0.2652 1 Sb Sb22 4 0.1381 0.0000 0.6013 1 Sb Sb23 4 0.1621 0.5000 0.9985 1 Sb Sb24 4 0.1709 0.5000 0.3350 1 Sb Sb25 4 0.2291 0.5000 0.4650 1 Sb Sb26 4 0.2381 0.5000 0.8011 1 ]

ALEX_PBE

agm005082419

MgMnBiO6

data_[Mg2Mn2Bi2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.2844] _cell_length_b [5.2844] _cell_length_c [8.8181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [MgMnBiO6] _chemical_formula_sum '[Mg2 Mn2 Bi2 O12]' _cell_volume [213.2557] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.3333 0.6667 0.7500 1 Bi Bi2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0315 0.3621 0.6282 1 ]

ALEX_PBE

agm004962741

NaDy(TlCl3)2

data_[Na2Dy2Tl4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3719] _cell_length_b [7.6902] _cell_length_c [12.8508] _cell_angle_alpha [90.0000] _cell_angle_beta [124.5709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaDy(TlCl3)2] _chemical_formula_sum '[Na2 Dy2 Tl4 Cl12]' _cell_volume [599.8878] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.5000 1 Dy Dy1 2 0.5000 0.0000 0.0000 1 Tl Tl2 4 0.2297 0.5651 0.7484 1 Cl Cl3 4 0.1654 0.6927 0.4565 1 Cl Cl4 4 0.2640 0.2141 0.4541 1 Cl Cl5 4 0.3477 0.5222 0.2577 1 ]

ALEX_PBE

agm002007318

PuSc2Hg

data_[Pu3Sc6Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2650] _cell_length_b [3.2650] _cell_length_c [32.6656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PuSc2Hg] _chemical_formula_sum '[Pu3 Sc6 Hg3]' _cell_volume [301.5650] _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 [ Pu Pu0 3 0.0000 0.0000 0.0000 1 Sc Sc1 6 0.0000 0.0000 0.0941 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm005107724

AcYAs2

data_[Ac3Y3As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2837] _cell_length_b [4.2837] _cell_length_c [22.2414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AcYAs2] _chemical_formula_sum '[Ac3 Y3 As6]' _cell_volume [353.4511] _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 0.6694 1 Y Y1 3 0.0000 0.0000 0.4983 1 As As2 3 0.0000 0.0000 0.0888 1 As As3 3 0.0000 0.0000 0.2435 1 ]

ALEX_PBE

agm003395817

Ce2NdSi2

data_[Ce4Nd2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.6020] _cell_length_b [4.2258] _cell_length_c [11.4612] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7509] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ce2NdSi2] _chemical_formula_sum '[Ce4 Nd2 Si4]' _cell_volume [264.6281] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.3190 0.7500 0.4841 1 Ce Ce1 2 0.4335 0.7500 0.1285 1 Nd Nd2 2 0.0259 0.7500 0.7750 1 Si Si3 2 0.1183 0.2500 0.9790 1 Si Si4 2 0.2157 0.2500 0.6353 1 ]

ALEX_PBE

agm001597065

Be2VCdGa

data_[Be2V1Cd1Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1847] _cell_length_b [4.1847] _cell_length_c [4.6732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2VCdGa] _chemical_formula_sum '[Be2 V1 Cd1 Ga1]' _cell_volume [81.8357] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.0000 1 V V1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 Ga Ga3 1 0.0000 0.0000 0.0000 1 ]

QE_TB

JQE-455764

ZrFeP

data_[Zr1Fe1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [9.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrFeP] _chemical_formula_sum '[Zr1 Fe1 P1]' _cell_volume [260.8051] _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 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.1738 1 P P2 1 0.0000 0.0000 0.7746 1 ]

ALEX_PBE

agm003760358

Li5AlAu

data_[Li20Al4Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.3758] _cell_length_b [7.8118] _cell_length_c [9.3830] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0146] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li5AlAu] _chemical_formula_sum '[Li20 Al4 Au4]' _cell_volume [451.3796] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.1157 0.0406 0.1560 1 Li Li1 8 0.1706 0.3986 0.0362 1 Li Li2 4 0.0000 0.3743 0.2500 1 Al Al3 4 0.2500 0.2500 0.5000 1 Au Au4 4 0.0000 0.2710 0.7500 1 ]

ALEX_PBE

agm001824327

Th3Al5Se12

data_[Th24Al40Se96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.9267] _cell_length_b [15.9267] _cell_length_c [15.9267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Th3Al5Se12] _chemical_formula_sum '[Th24 Al40 Se96]' _cell_volume [4039.9919] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 24 0.0000 0.2500 0.1250 1 Al Al1 24 0.0000 0.2500 0.3750 1 Al Al2 16 0.0000 0.0000 0.0000 1 Se Se3 96 0.0278 0.0601 0.6504 1 ]

ALEX_SCAN

agm004023420

AlSiAg2

data_[Al3Si3Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9307] _cell_length_b [2.9307] _cell_length_c [25.7787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AlSiAg2] _chemical_formula_sum '[Al3 Si3 Ag6]' _cell_volume [191.7491] _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 [ Al Al0 3 -0.0000 -0.0000 0.5000 1 Si Si1 3 0.0000 0.0000 0.0000 1 Ag Ag2 6 0.0000 0.0000 0.2503 1 ]

ALEX_PBE

agm005904270

Na3PuTl12

data_[Na3Pu1Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8949] _cell_length_b [4.8949] _cell_length_c [19.1270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na3PuTl12] _chemical_formula_sum '[Na3 Pu1 Tl12]' _cell_volume [458.2917] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.2457 1 Na Na1 1 0.0000 0.0000 0.5000 1 Pu Pu2 1 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.0000 0.5000 0.1232 1 Tl Tl4 4 0.0000 0.5000 0.3743 1 Tl Tl5 2 0.5000 0.5000 0.2482 1 Tl Tl6 1 0.5000 0.5000 0.0000 1 Tl Tl7 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003863150

MgHg2W

data_[Mg1Hg2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9281] _cell_length_b [2.9281] _cell_length_c [8.8547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgHg2W] _chemical_formula_sum '[Mg1 Hg2 W1]' _cell_volume [75.9200] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Hg Hg1 2 0.5000 0.5000 0.2496 1 W W2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003368399

Ti12Ni2Rh5

data_[Ti24Ni4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1446] _cell_length_b [5.7071] _cell_length_c [7.6243] _cell_angle_alpha [90.0000] _cell_angle_beta [100.6979] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti12Ni2Rh5] _chemical_formula_sum '[Ti24 Ni4 Rh10]' _cell_volume [604.7753] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.1541 0.2504 0.5288 1 Ti Ti1 8 0.1555 0.2469 0.9301 1 Ti Ti2 4 0.0024 0.5000 0.6841 1 Ti Ti3 4 0.0519 0.0000 0.2011 1 Ni Ni4 4 0.0000 0.3081 0.0000 1 Rh Rh5 4 0.1768 0.5000 0.2396 1 Rh Rh6 4 0.2342 0.0000 0.2403 1 Rh Rh7 2 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm003109644

La3ZnN

data_[La12Zn4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1331] _cell_length_b [9.8889] _cell_length_c [6.9978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [La3ZnN] _chemical_formula_sum '[La12 Zn4 N4]' _cell_volume [493.6160] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2382 0.0417 0.2635 1 La La1 4 0.0084 0.2500 0.9128 1 Zn Zn2 4 0.0154 0.7500 0.5162 1 N N3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001410264

CePmThBi

data_[Ce4Pm4Th4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8969] _cell_length_b [7.8969] _cell_length_c [7.8969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePmThBi] _chemical_formula_sum '[Ce4 Pm4 Th4 Bi4]' _cell_volume [492.4608] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.2500 0.2500 0.2500 1 Th Th2 4 0.2500 0.2500 0.7500 1 Bi Bi3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002101550

HfMoPb

data_[Hf4Mo4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.3858] _cell_length_b [4.6817] _cell_length_c [15.8123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [HfMoPb] _chemical_formula_sum '[Hf4 Mo4 Pb4]' _cell_volume [250.6442] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.1404 1 Hf Hf1 2 0.5000 0.0000 0.3289 1 Mo Mo2 2 0.0000 0.0000 0.8479 1 Mo Mo3 2 0.5000 0.0000 0.9745 1 Pb Pb4 2 0.0000 0.0000 0.5021 1 Pb Pb5 2 0.5000 0.0000 0.6958 1 ]

ALEX_PBE

agm001227801

PmThTe2

data_[Pm1Th1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4315] _cell_length_b [5.4315] _cell_length_c [3.8552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmThTe2] _chemical_formula_sum '[Pm1 Th1 Te2]' _cell_volume [113.7317] _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 [ Pm Pm0 1 0.5000 0.5000 0.5000 1 Th Th1 1 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 ]

MP

mp-1217968

Ta4SeS

data_[Ta4Se1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3629] _cell_length_b [3.3629] _cell_length_c [9.8088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ta4SeS] _chemical_formula_sum '[Ta4 Se1 S1]' _cell_volume [110.9280] _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 1 0.0000 0.0000 0.0755 1 Ta Ta1 1 0.0000 0.0000 0.7441 1 Ta Ta2 1 0.5000 0.5000 0.2433 1 Ta Ta3 1 0.5000 0.5000 0.9183 1 Se Se4 1 0.0000 0.0000 0.3721 1 S S5 1 0.5000 0.5000 0.6467 1 ]

ALEX_PBE

agm002500865

K3SrBi

data_[K3Sr1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.8790] _cell_length_b [6.8790] _cell_length_c [6.8790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [K3SrBi] _chemical_formula_sum '[K3 Sr1 Bi1]' _cell_volume [325.5198] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.5000 1 Sr Sr1 1 0.5000 0.5000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.0000 1 ]

OQMD

774751

HfZrCoAs

data_[Hf4Zr4Co4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4825] _cell_length_b [6.4825] _cell_length_c [6.4825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfZrCoAs] _chemical_formula_sum '[Hf4 Zr4 Co4 As4]' _cell_volume [272.4065] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 4 0.2500 0.2500 0.7500 1 Co Co2 4 0.2500 0.2500 0.2500 1 As As3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005956413

Hf5ZrN3

data_[Hf20Zr4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0367] _cell_length_b [7.5531] _cell_length_c [8.2883] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf5ZrN3] _chemical_formula_sum '[Hf20 Zr4 N12]' _cell_volume [563.7941] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1661 0.2042 0.1674 1 Hf Hf1 4 0.0000 0.2956 0.5000 1 Hf Hf2 4 0.0683 0.5000 0.8633 1 Hf Hf3 4 0.2350 0.0000 0.5307 1 Zr Zr4 4 0.0997 0.0000 0.8043 1 N N5 4 0.1630 0.5000 0.1662 1 N N6 4 0.1671 0.5000 0.6665 1 N N7 2 0.0000 0.0000 0.0000 1 N N8 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001262232

HoSbF

data_[Ho1Sb1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.9242] _cell_length_b [3.9242] _cell_length_c [4.7938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [HoSbF] _chemical_formula_sum '[Ho1 Sb1 F1]' _cell_volume [63.9291] _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 [ Ho Ho0 1 0.3333 0.6667 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 F F2 1 0.6667 0.3333 0.5000 1 ]

ALEX_PBE

agm001256710

K3Ga5Hg12

data_[K24Ga40Hg96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.8057] _cell_length_b [17.8057] _cell_length_c [17.8057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [K3Ga5Hg12] _chemical_formula_sum '[K24 Ga40 Hg96]' _cell_volume [5645.1877] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 24 0.0000 0.2500 0.1250 1 Ga Ga1 24 0.0000 0.2500 0.3750 1 Ga Ga2 16 0.0000 0.0000 0.0000 1 Hg Hg3 96 0.0598 0.1239 0.9316 1 ]

ALEX_PBE

agm003007529

V2CuP2

data_[V4Cu2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4401] _cell_length_b [6.4401] _cell_length_c [3.0842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [V2CuP2] _chemical_formula_sum '[V4 Cu2 P4]' _cell_volume [127.9175] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.1472 0.6472 0.5000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 P P2 4 0.1459 0.3541 0.0000 1 ]

ALEX_PBE

agm004695662

Mn3NbTl3S8

data_[Mn9Nb3Tl9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2122] _cell_length_b [7.2122] _cell_length_c [22.3795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mn3NbTl3S8] _chemical_formula_sum '[Mn9 Nb3 Tl9 S24]' _cell_volume [1008.1334] _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 [ Mn Mn0 9 0.0000 0.5000 0.5000 1 Nb Nb1 3 0.0000 0.0000 0.5000 1 Tl Tl2 9 0.0000 0.5000 0.0000 1 S S3 18 0.0013 0.5007 0.7719 1 S S4 6 0.0000 0.0000 0.2240 1 ]

ALEX_PBE

agm002311487

Hf2SI2

data_[Hf6S3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9160] _cell_length_b [3.9160] _cell_length_c [31.6973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2SI2] _chemical_formula_sum '[Hf6 S3 I6]' _cell_volume [420.9579] _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 6 0.0000 0.0000 0.1311 1 S S1 3 -0.0000 -0.0000 0.5000 1 I I2 6 0.0000 0.0000 0.2665 1 ]

ALEX_PBE

agm001365673

TbGdGaFe

data_[Tb4Gd4Ga4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Gd 1.2000 1.8000 1.0750 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0389] _cell_length_b [7.0389] _cell_length_c [7.0389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbGdGaFe] _chemical_formula_sum '[Tb4 Gd4 Ga4 Fe4]' _cell_volume [348.7442] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 Gd Gd1 4 0.2500 0.2500 0.7500 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 Fe Fe3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003574975

Er6CoSn3

data_[Er24Co4Sn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.5742] _cell_length_b [14.3406] _cell_length_c [7.1644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Er6CoSn3] _chemical_formula_sum '[Er24 Co4 Sn12]' _cell_volume [1189.1598] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.1488 0.2556 0.6575 1 Er Er1 8 0.1607 0.0323 0.1892 1 Er Er2 4 0.0000 0.2618 0.1916 1 Er Er3 4 0.0000 0.4906 0.7454 1 Co Co4 4 0.0000 0.3630 0.4866 1 Sn Sn5 8 0.1831 0.3884 0.9949 1 Sn Sn6 4 0.0000 0.1130 0.8787 1 ]

ALEX_PBE

agm005877339

ThFe3Co2

data_[Th4Fe12Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.1817] _cell_length_b [7.8209] _cell_length_c [5.0000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ThFe3Co2] _chemical_formula_sum '[Th4 Fe12 Co8]' _cell_volume [359.0396] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3215 0.2500 1 Fe Fe1 8 0.1773 0.2742 0.7500 1 Fe Fe2 4 0.0000 0.0523 0.7500 1 Co Co3 8 0.2184 0.0000 0.0000 1 ]

ALEX_PBE

agm004608723

Er3Tm2ThSe6

data_[Er6Tm4Th2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.6312] _cell_length_b [4.0191] _cell_length_c [8.2125] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6697] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er3Tm2ThSe6] _chemical_formula_sum '[Er6 Tm4 Th2 Se12]' _cell_volume [569.9246] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1581 0.0000 0.8363 1 Er Er1 2 0.0000 0.5000 0.5000 1 Tm Tm2 4 0.1634 0.0000 0.3303 1 Th Th3 2 0.0000 0.5000 0.0000 1 Se Se4 4 0.0031 0.0000 0.2656 1 Se Se5 4 0.1690 0.5000 0.5846 1 Se Se6 4 0.1750 0.5000 0.0919 1 ]

ALEX_PBE

agm005085566

HoPuTlBr6

data_[Ho2Pu2Tl2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.4765] _cell_length_b [7.4765] _cell_length_c [14.6036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [HoPuTlBr6] _chemical_formula_sum '[Ho2 Pu2 Tl2 Br12]' _cell_volume [706.9532] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.7500 1 Pu Pu1 2 0.3333 0.6667 0.2500 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 Br Br3 12 0.0178 0.3739 0.6370 1 ]

ALEX_PBE

agm005684212

Ca2Hg4Bi5

data_[Ca4Hg8Bi10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5138] _cell_length_b [11.1575] _cell_length_c [14.1357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca2Hg4Bi5] _chemical_formula_sum '[Ca4 Hg8 Bi10]' _cell_volume [711.9093] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.3309 1 Hg Hg1 4 0.0000 0.0000 0.1001 1 Hg Hg2 4 0.0000 0.2037 0.5000 1 Bi Bi3 8 0.0000 0.3218 0.3053 1 Bi Bi4 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm002928531

Li(LaSc)2

data_[Li2La4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4864] _cell_length_b [4.4864] _cell_length_c [15.7914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li(LaSc)2] _chemical_formula_sum '[Li2 La4 Sc4]' _cell_volume [317.8389] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 4 0.0000 0.5000 0.2500 1 Sc Sc2 4 0.0000 0.0000 0.4090 1 ]

ALEX_PBE

agm001491578

Sr2MnReH

data_[Sr2Mn1Re1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9990] _cell_length_b [5.9990] _cell_length_c [3.5052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2MnReH] _chemical_formula_sum '[Sr2 Mn1 Re1 H1]' _cell_volume [126.1445] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Re Re2 1 0.0000 0.0000 0.0000 1 H H3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005978625

NaPu3Pt8

data_[Na3Pu9Pt24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.4348] _cell_length_b [5.4348] _cell_length_c [26.5858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaPu3Pt8] _chemical_formula_sum '[Na3 Pu9 Pt24]' _cell_volume [680.0534] _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 [ Na Na0 3 0.0000 0.0000 0.8741 1 Pu Pu1 3 0.0000 0.0000 0.3762 1 Pu Pu2 3 0.0000 0.0000 0.5025 1 Pu Pu3 3 0.0000 0.0000 0.9977 1 Pt Pt4 9 0.0014 0.5007 0.9376 1 Pt Pt5 9 0.1671 0.3342 0.7706 1 Pt Pt6 3 0.0000 0.0000 0.1877 1 Pt Pt7 3 0.0000 0.0000 0.6873 1 ]

ALEX_PBE

agm002539572

NiOsN3

data_[Ni1Os1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8316] _cell_length_b [3.8316] _cell_length_c [3.8316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NiOsN3] _chemical_formula_sum '[Ni1 Os1 N3]' _cell_volume [56.2532] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.0000 1 Os Os1 1 0.5000 0.5000 0.5000 1 N N2 3 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm004586958

Cs2Np(RhS3)2

data_[Cs4Np2Rh4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Np 1.3600 1.7500 1.0000 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2332] _cell_length_b [10.9714] _cell_length_c [8.4751] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0923] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Np(RhS3)2] _chemical_formula_sum '[Cs4 Np2 Rh4 S12]' _cell_volume [564.5276] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1631 0.5000 1 Np Np1 2 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.3339 0.0000 1 S S3 8 0.2319 0.1810 0.1663 1 S S4 4 0.1854 0.5000 0.1694 1 ]

ALEX_PBE

agm001062697

NdTmOs

data_[Nd4Tm4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8666] _cell_length_b [6.9042] _cell_length_c [8.4461] _cell_angle_alpha [90.0000] _cell_angle_beta [127.4488] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NdTmOs] _chemical_formula_sum '[Nd4 Tm4 Os4]' _cell_volume [317.8905] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2772 0.6671 0.5747 1 Tm Tm1 4 0.2188 0.1659 0.4213 1 Os Os2 4 0.2256 0.0113 0.7311 1 ]

OQMD

1532726

PaBO2

data_[Pa4B4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1198] _cell_length_b [8.9255] _cell_length_c [3.3934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PaBO2] _chemical_formula_sum '[Pa4 B4 O8]' _cell_volume [215.6448] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.2800 0.7500 1 B B1 4 0.0000 0.0000 0.0000 1 O O2 8 0.1781 0.3471 0.2500 1 ]

QE_TB

JQE-77612

MnNbAs

data_[Mn1Nb1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.5963] _cell_length_b [2.5963] _cell_length_c [5.4675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [MnNbAs] _chemical_formula_sum '[Mn1 Nb1 As1]' _cell_volume [31.9185] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.3333 0.6667 0.3134 1 Nb Nb1 1 0.6667 0.3333 0.6570 1 As As2 1 0.0000 0.0000 0.0296 1 ]

ALEX_PBE

agm001244149

Pu2HfAu

data_[Pu2Hf1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hf 1.3000 1.5500 0.8500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1948] _cell_length_b [4.1948] _cell_length_c [5.0492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pu2HfAu] _chemical_formula_sum '[Pu2 Hf1 Au1]' _cell_volume [88.8464] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.5000 0.0000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 Au Au2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004953785

AlCr2TcO6

data_[Al3Cr6Tc3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.0381] _cell_length_b [5.0381] _cell_length_c [13.8901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [AlCr2TcO6] _chemical_formula_sum '[Al3 Cr6 Tc3 O18]' _cell_volume [305.3342] _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 [ Al Al0 3 0.0000 0.0000 0.3166 1 Cr Cr1 3 0.0000 0.0000 0.0156 1 Cr Cr2 3 0.0000 0.0000 0.5148 1 Tc Tc3 3 0.0000 0.0000 0.8206 1 O O4 9 0.0029 0.7063 0.4121 1 O O5 9 0.0059 0.3543 0.5858 1 ]

ALEX_PBE

agm002729371

TaOsS2

data_[Ta4Os4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0826] _cell_length_b [6.0826] _cell_length_c [6.0826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaOsS2] _chemical_formula_sum '[Ta4 Os4 S8]' _cell_volume [225.0476] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 4 0.0000 0.0000 0.0000 1 S S2 8 0.2500 0.2500 0.2500 1 ]

ALEX_SCAN

agm004404538

InRePt

data_[In1Re1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5554] _cell_length_b [4.5554] _cell_length_c [2.7314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [InRePt] _chemical_formula_sum '[In1 Re1 Pt1]' _cell_volume [49.0876] _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 [ In In0 1 0.0000 0.0000 0.0000 1 Re Re1 1 0.3333 0.6667 0.5000 1 Pt Pt2 1 0.6667 0.3333 0.0000 1 ]

ALEX_SCAN

agm002532557

ZrCdN3

data_[Zr1Cd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2109] _cell_length_b [4.2109] _cell_length_c [4.2109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrCdN3] _chemical_formula_sum '[Zr1 Cd1 N3]' _cell_volume [74.6668] _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 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 N N2 3 0.0000 0.0000 0.5000 1 ]

OQMD

941165

ErAlOs

data_[Er4Al4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2455] _cell_length_b [6.2455] _cell_length_c [6.2455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErAlOs] _chemical_formula_sum '[Er4 Al4 Os4]' _cell_volume [243.6109] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.7500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.2500 1 ]

ALEX_SCAN

agm001583026

BaBiOs2I

data_[Ba1Bi1Os2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0256] _cell_length_b [5.0256] _cell_length_c [6.3173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaBiOs2I] _chemical_formula_sum '[Ba1 Bi1 Os2 I1]' _cell_volume [159.5511] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 Os Os2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005046016

PmGa3CoOs

data_[Pm4Ga12Co4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.6582] _cell_length_b [10.4744] _cell_length_c [5.7492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmGa3CoOs] _chemical_formula_sum '[Pm4 Ga12 Co4 Os4]' _cell_volume [461.1727] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2797 0.7500 1 Ga Ga1 8 0.2480 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.1987 0.2500 1 Co Co3 4 0.0000 0.0165 0.7500 1 Os Os4 4 0.0000 0.4266 0.2500 1 ]

ALEX_PBE

agm005573544

Pr3Er2Tm3

data_[Pr6Er4Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.9072] _cell_length_b [5.9193] _cell_length_c [14.8915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr3Er2Tm3] _chemical_formula_sum '[Pr6 Er4 Tm6]' _cell_volume [520.7072] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.5000 0.1332 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Er Er2 4 0.0000 0.0000 0.2531 1 Tm Tm3 4 0.0000 0.5000 0.3749 1 Tm Tm4 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005786435

MgCr2Ir3

data_[Mg1Cr2Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7454] _cell_length_b [2.7454] _cell_length_c [11.1022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgCr2Ir3] _chemical_formula_sum '[Mg1 Cr2 Ir3]' _cell_volume [83.6795] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.5000 1 Cr Cr1 2 0.0000 0.0000 0.1644 1 Ir Ir2 2 0.5000 0.5000 0.3143 1 Ir Ir3 1 0.5000 0.5000 0.0000 1 ]

QE_TB

JQE-635748

Na3Cr

data_[Na6Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.3630] _cell_length_b [10.8855] _cell_length_c [2.6141] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9584] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Na3Cr] _chemical_formula_sum '[Na6 Cr2]' _cell_volume [179.3196] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3710 0.2265 0.5075 1 Na Na1 2 0.0595 0.0000 0.7356 1 Cr Cr2 2 0.1033 0.5000 0.0732 1 ]

ALEX_PBE

agm004431305

Cr2SiBr

data_[Cr4Si2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6073] _cell_length_b [3.6073] _cell_length_c [12.0592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Cr2SiBr] _chemical_formula_sum '[Cr4 Si2 Br2]' _cell_volume [156.9204] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.0000 0.5000 0.2500 1 Si Si2 2 0.0000 0.5000 0.7500 1 Br Br3 2 0.0000 0.0000 0.5000 1 ]

OQMD

490970

SrCe2Sn

data_[Sr4Ce8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ce 1.1200 1.8500 1.0800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0893] _cell_length_b [8.0893] _cell_length_c [8.0893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrCe2Sn] _chemical_formula_sum '[Sr4 Ce8 Sn4]' _cell_volume [529.3283] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ce Ce1 8 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 ]

OQMD

1546048

Sr2LiP2Au

data_[Sr2Li1P2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3568] _cell_length_b [4.3568] _cell_length_c [8.3275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Sr2LiP2Au] _chemical_formula_sum '[Sr2 Li1 P2 Au1]' _cell_volume [136.8905] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.2460 1 Li Li1 1 0.6667 0.3333 0.0000 1 P P2 1 0.3333 0.6667 0.0000 1 P P3 1 0.6667 0.3333 0.5000 1 Au Au4 1 0.3333 0.6667 0.5000 1 ]

ALEX_PBE

agm004518391

Ho2Be4ZnPt3

data_[Ho2Be4Zn1Pt3] 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 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9562] _cell_length_b [3.9562] _cell_length_c [9.7332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ho2Be4ZnPt3] _chemical_formula_sum '[Ho2 Be4 Zn1 Pt3]' _cell_volume [152.3394] _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 [ Ho Ho0 2 0.0000 0.5000 0.2534 1 Be Be1 2 0.0000 0.5000 0.8669 1 Be Be2 1 0.0000 0.0000 0.5000 1 Be Be3 1 0.5000 0.5000 0.5000 1 Zn Zn4 1 0.5000 0.5000 0.0000 1 Pt Pt5 2 0.0000 0.5000 0.6266 1 Pt Pt6 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004878721

Li2PuBiO8

data_[Li4Pu2Bi2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.3443] _cell_length_b [6.3443] _cell_length_c [7.7072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Li2PuBiO8] _chemical_formula_sum '[Li4 Pu2 Bi2 O16]' _cell_volume [310.2126] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Li Li1 2 0.0000 0.5000 0.2500 1 Pu Pu2 2 0.0000 0.5000 0.7500 1 Bi Bi3 2 0.0000 0.0000 0.0000 1 O O4 8 0.0000 0.1990 0.7215 1 O O5 8 0.0000 0.3547 0.0318 1 ]

QE_TB

JQE-658908

NbSi

data_[Nb1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.8126] _cell_length_b [2.8539] _cell_length_c [4.3321] _cell_angle_alpha [84.0969] _cell_angle_beta [87.9615] _cell_angle_gamma [67.2888] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NbSi] _chemical_formula_sum '[Nb1 Si1]' _cell_volume [31.9066] _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 0.5049 0.3764 0.5475 1 Si Si1 1 0.1210 0.0967 0.0470 1 ]

ALEX_PBE

agm004541426

Pm2Fe2Si2C

data_[Pm4Fe4Si4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7573] _cell_length_b [3.9885] _cell_length_c [6.9237] _cell_angle_alpha [90.0000] _cell_angle_beta [129.0406] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2Fe2Si2C] _chemical_formula_sum '[Pm4 Fe4 Si4 C2]' _cell_volume [230.7311] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0588 0.5000 0.2974 1 Fe Fe1 4 0.1973 0.0000 0.0897 1 Si Si2 4 0.1723 0.0000 0.7331 1 C C3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003888247

TaRhBr2

data_[Ta1Rh1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2712] _cell_length_b [3.2712] _cell_length_c [6.4962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaRhBr2] _chemical_formula_sum '[Ta1 Rh1 Br2]' _cell_volume [69.5122] _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 1 0.5000 0.5000 0.5000 1 Rh Rh1 1 0.5000 0.5000 0.0000 1 Br Br2 2 0.0000 0.0000 0.2577 1 ]

ALEX_PBE

agm005866551

Pr2ErIn2

data_[Pr8Er4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5738] _cell_length_b [25.8323] _cell_length_c [4.9509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pr2ErIn2] _chemical_formula_sum '[Pr8 Er4 In8]' _cell_volume [584.9632] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0482 0.2500 1 Pr Pr1 4 0.0000 0.2393 0.2500 1 Er Er2 4 0.0000 0.1440 0.7500 1 In In3 4 0.0000 0.3516 0.7500 1 In In4 4 0.0000 0.4492 0.2500 1 ]

ALEX_PBE

agm004985511

Nd2CdSiO6

data_[Nd2Cd1Si1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.3438] _cell_length_b [5.3438] _cell_length_c [4.8779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Nd2CdSiO6] _chemical_formula_sum '[Nd2 Cd1 Si1 O6]' _cell_volume [139.2918] _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 2 0.0000 0.5000 0.0106 1 Cd Cd1 1 0.5000 0.5000 0.5525 1 Si Si2 1 0.0000 0.0000 0.6082 1 O O3 4 0.2217 0.2217 0.7215 1 O O4 1 0.0000 0.0000 0.2642 1 O O5 1 0.5000 0.5000 0.1148 1 ]

ALEX_PBE

agm003593293

Dy(AlNi)4

data_[Dy2Al8Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [8.1678] _cell_length_b [8.1678] _cell_length_c [4.4113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Dy(AlNi)4] _chemical_formula_sum '[Dy2 Al8 Ni8]' _cell_volume [294.2931] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.1052 0.6181 0.5000 1 Ni Ni2 8 0.1850 0.6889 0.0000 1 ]

ALEX_PBE

agm003684072

Tb6YHo12

data_[Tb18Y3Ho36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.8478] _cell_length_b [11.8478] _cell_length_c [15.1310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb6YHo12] _chemical_formula_sum '[Tb18 Y3 Ho36]' _cell_volume [1839.3903] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 18 0.0096 0.5876 0.6787 1 Y Y1 3 0.0000 0.0000 0.0000 1 Ho Ho2 18 0.0174 0.1811 0.1915 1 Ho Ho3 18 0.0409 0.1890 0.4157 1 ]

ALEX_SCAN

agm002293803

Na2U(NiSe2)2

data_[Na4U2Ni4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.8081] _cell_length_b [3.8182] _cell_length_c [7.3503] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0213] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2U(NiSe2)2] _chemical_formula_sum '[Na4 U2 Ni4 Se8]' _cell_volume [364.1051] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1348 0.0000 0.5654 1 U U1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.1819 0.5000 0.9976 1 Se Se3 4 0.0199 0.5000 0.7440 1 Se Se4 4 0.2072 0.0000 0.1970 1 ]

ALEX_SCAN

agm002147781

NaCdF3

data_[Na4Cd4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2468] _cell_length_b [10.6064] _cell_length_c [7.8835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaCdF3] _chemical_formula_sum '[Na4 Cd4 F12]' _cell_volume [271.4868] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.2479 0.2500 1 Cd Cd1 4 0.0000 0.5000 0.0000 1 F F2 8 0.0000 0.1366 0.5700 1 F F3 4 0.0000 0.4047 0.7500 1 ]

ALEX_PBE

agm004791949

Tb4HgPdRu2

data_[Tb12Hg3Pd3Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9695] _cell_length_b [4.9695] _cell_length_c [24.4149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb4HgPdRu2] _chemical_formula_sum '[Tb12 Hg3 Pd3 Ru6]' _cell_volume [522.1749] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.1280 1 Tb Tb1 6 0.0000 0.0000 0.3789 1 Hg Hg2 3 0.0000 0.0000 0.0000 1 Ru Ru3 6 0.0000 0.0000 0.2497 1 Pd Pd4 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_SCAN

agm002148431

K2ErF6

data_[K2Er1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.5410] _cell_length_b [6.5410] _cell_length_c [3.5212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [K2ErF6] _chemical_formula_sum '[K2 Er1 F6]' _cell_volume [130.4698] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.5000 1 Er Er1 1 0.0000 0.0000 0.0000 1 F F2 3 0.0000 0.2255 0.5000 1 F F3 3 0.0000 0.6604 0.0000 1 ]

ALEX_PBE

agm001537332

SrZrVRu2

data_[Sr1Zr1V1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7717] _cell_length_b [4.7717] _cell_length_c [4.6528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrZrVRu2] _chemical_formula_sum '[Sr1 Zr1 V1 Ru2]' _cell_volume [105.9394] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 V V2 1 0.0000 0.0000 0.5000 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 ]

OQMD

415693

HoHf2Al

data_[Ho4Hf8Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0291] _cell_length_b [7.0291] _cell_length_c [7.0291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoHf2Al] _chemical_formula_sum '[Ho4 Hf8 Al4]' _cell_volume [347.2988] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Hf Hf1 8 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003369613

Pr12Cd5Hg2

data_[Pr24Cd10Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0579] _cell_length_b [10.8353] _cell_length_c [8.6295] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2541] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr12Cd5Hg2] _chemical_formula_sum '[Pr24 Cd10 Hg4]' _cell_volume [1177.9366] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1063 0.2736 0.3956 1 Pr Pr1 8 0.1711 0.1778 0.8199 1 Pr Pr2 4 0.1029 0.5000 0.7221 1 Pr Pr3 4 0.1103 0.0000 0.1573 1 Cd Cd4 4 0.1181 0.5000 0.1158 1 Cd Cd5 4 0.2310 0.0000 0.5321 1 Cd Cd6 2 0.0000 0.0000 0.5000 1 Hg Hg7 4 0.0000 0.2680 0.0000 1 ]

ALEX_PBE

agm004877223

AcSn(TeO4)2

data_[Ac1Sn1Te2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2603] _cell_length_b [6.2603] _cell_length_c [7.2995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [AcSn(TeO4)2] _chemical_formula_sum '[Ac1 Sn1 Te2 O8]' _cell_volume [247.7520] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Te Te2 2 0.3333 0.6667 0.8143 1 O O3 6 0.1631 0.3263 0.7414 1 O O4 2 0.3333 0.6667 0.0635 1 ]

ALEX_PBE

agm005762853

SmTmSn6

data_[Sm1Tm1Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7941] _cell_length_b [4.7941] _cell_length_c [9.1705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmTmSn6] _chemical_formula_sum '[Sm1 Tm1 Sn6]' _cell_volume [210.7688] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Tm Tm1 1 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.5000 0.2549 1 Sn Sn3 1 0.5000 0.5000 0.0000 1 Sn Sn4 1 0.5000 0.5000 0.5000 1 ]

QE_TB

JQE-595703

MgPtRh4

data_[Mg4Pt4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5805] _cell_length_b [6.5805] _cell_length_c [6.5805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgPtRh4] _chemical_formula_sum '[Mg4 Pt4 Rh16]' _cell_volume [284.9497] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Rh Rh1 16 0.1256 0.3744 0.8744 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm001357658

TbScNiOs

data_[Tb4Sc4Ni4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6121] _cell_length_b [6.6121] _cell_length_c [6.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbScNiOs] _chemical_formula_sum '[Tb4 Sc4 Ni4 Os4]' _cell_volume [289.0844] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm003771293

LiTbMg6

data_[Li1Tb1Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7848] _cell_length_b [4.7848] _cell_length_c [8.2840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTbMg6] _chemical_formula_sum '[Li1 Tb1 Mg6]' _cell_volume [189.6546] _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 0.5000 1 Tb Tb1 1 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0000 0.5000 0.2693 1 Mg Mg3 1 0.5000 0.5000 0.0000 1 Mg Mg4 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004550397

Pm2Ho(GaCu)2

data_[Pm6Ho3Ga6Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3919] _cell_length_b [4.3919] _cell_length_c [28.0692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2Ho(GaCu)2] _chemical_formula_sum '[Pm6 Ho3 Ga6 Cu6]' _cell_volume [468.8893] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.1227 1 Ho Ho1 3 0.0000 0.0000 0.0000 1 Ga Ga2 6 0.0000 0.0000 0.2690 1 Cu Cu3 6 0.0000 0.0000 0.3912 1 ]

ALEX_PBE

agm004209391

TaIn2Os

data_[Ta1In2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0811] _cell_length_b [4.2491] _cell_length_c [5.6746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TaIn2Os] _chemical_formula_sum '[Ta1 In2 Os1]' _cell_volume [74.2925] _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 1 0.0000 0.0000 0.5000 1 In In1 2 0.5000 0.5000 0.2422 1 Os Os2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004518876

Ce2As4Ir3Pt

data_[Ce2As4Ir3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3845] _cell_length_b [4.3845] _cell_length_c [9.7847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ce2As4Ir3Pt] _chemical_formula_sum '[Ce2 As4 Ir3 Pt1]' _cell_volume [188.1044] _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 2 0.0000 0.5000 0.2537 1 As As1 2 0.0000 0.5000 0.8636 1 As As2 1 0.0000 0.0000 0.5000 1 As As3 1 0.5000 0.5000 0.5000 1 Ir Ir4 2 0.0000 0.5000 0.6159 1 Ir Ir5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]

OQMD

490318

LiCe2Lu

data_[Li4Ce8Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9039] _cell_length_b [7.9039] _cell_length_c [7.9039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiCe2Lu] _chemical_formula_sum '[Li4 Ce8 Lu4]' _cell_volume [493.7737] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Ce Ce1 8 0.2500 0.2500 0.2500 1 Lu Lu2 4 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm001491117

ScGaSe2F

data_[Sc1Ga1Se2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7168] _cell_length_b [4.7168] _cell_length_c [5.2320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScGaSe2F] _chemical_formula_sum '[Sc1 Ga1 Se2 F1]' _cell_volume [116.4007] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.0000 1 F F3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm006049558

Ac(Nd3Se4)2

data_[Ac4Nd24Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.9896] _cell_length_b [11.9896] _cell_length_c [11.9896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ac(Nd3Se4)2] _chemical_formula_sum '[Ac4 Nd24 Se32]' _cell_volume [1723.5083] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Nd Nd1 24 0.0000 0.2500 0.2500 1 Se Se2 24 0.0000 0.0000 0.2602 1 Se Se3 8 0.2500 0.2500 0.2500 1 ]

OQMD

387954

NaCr2Bi

data_[Na4Cr8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0366] _cell_length_b [7.0366] _cell_length_c [7.0366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaCr2Bi] _chemical_formula_sum '[Na4 Cr8 Bi4]' _cell_volume [348.4015] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Cr Cr1 8 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002381218

ScOs2Pt

data_[Sc1Os2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8847] _cell_length_b [3.8847] _cell_length_c [4.1237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScOs2Pt] _chemical_formula_sum '[Sc1 Os2 Pt1]' _cell_volume [62.2315] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Os Os1 2 0.0000 0.5000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm004199862

Al2NiHg

data_[Al4Ni2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4837] _cell_length_b [6.0938] _cell_length_c [3.7765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Al2NiHg] _chemical_formula_sum '[Al4 Ni2 Hg2]' _cell_volume [126.1964] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.5000 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005816504

TbNpTe6

data_[Tb2Np2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3654] _cell_length_b [4.3643] _cell_length_c [26.4874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TbNpTe6] _chemical_formula_sum '[Tb2 Np2 Te12]' _cell_volume [504.6391] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.8284 1 Np Np1 2 0.5000 0.0000 0.1707 1 Te Te2 2 0.0000 0.0000 0.0801 1 Te Te3 2 0.0000 0.0000 0.4214 1 Te Te4 2 0.0000 0.0000 0.7053 1 Te Te5 2 0.5000 0.0000 0.2925 1 Te Te6 2 0.5000 0.0000 0.5801 1 Te Te7 2 0.5000 0.0000 0.9215 1 ]

ALEX_PBE

agm003647656

Nd4Dy5Sc

data_[Nd8Dy10Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [10.6572] _cell_length_b [10.6572] _cell_length_c [5.8832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Nd4Dy5Sc] _chemical_formula_sum '[Nd8 Dy10 Sc2]' _cell_volume [668.1980] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.0000 0.3219 0.4421 1 Dy Dy1 8 0.1860 0.1860 0.9641 1 Dy Dy2 2 0.0000 0.0000 0.6792 1 Sc Sc3 2 0.0000 0.0000 0.2065 1 ]

ALEX_PBE

agm001127939

PuSn2Pd

data_[Pu1Sn2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3762] _cell_length_b [3.3762] _cell_length_c [7.7869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PuSn2Pd] _chemical_formula_sum '[Pu1 Sn2 Pd1]' _cell_volume [88.7628] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.5000 0.5000 0.5000 1 Sn Sn1 2 0.0000 0.0000 0.2096 1 Pd Pd2 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm001588041

GaGeBBr2

data_[Ga1Ge1B1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3913] _cell_length_b [5.3913] _cell_length_c [5.2348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaGeBBr2] _chemical_formula_sum '[Ga1 Ge1 B1 Br2]' _cell_volume [152.1577] _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 [ Ga Ga0 1 0.0000 0.0000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 B B2 1 0.5000 0.5000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]

OQMD

1534588

Ce2AlSi3

data_[Ce2Al1Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5906] _cell_length_b [5.5906] _cell_length_c [5.3661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ce2AlSi3] _chemical_formula_sum '[Ce2 Al1 Si3]' _cell_volume [145.2462] _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 2 0.3333 0.6667 0.0000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Si Si2 3 0.0000 0.5000 0.5000 1 ]