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	agm002836396	MoHS2	data_[Mo4H4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.1468] _cell_length_b [5.1468] _cell_length_c [9.0717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MoHS2] _chemical_formula_sum '[Mo4 H4 S8]' _cell_volume [240.3058] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.0000 0.0000 0.0000 1 H H1 4 0.0000 0.0000 0.5000 1 S S2 8 0.2005 0.2500 0.6250 1 ]
ALEX_PBE	agm005157220	Sr2MnAlSe5	data_[Sr8Mn4Al4Se20] 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 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.0287] _cell_length_b [18.0497] _cell_length_c [12.7599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sr2MnAlSe5] _chemical_formula_sum '[Sr8 Mn4 Al4 Se20]' _cell_volume [927.8471] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1171 0.6789 1 Sr Sr1 4 0.0000 0.1297 0.3141 1 Mn Mn2 4 0.0000 0.2119 0.0285 1 Al Al3 4 0.0000 0.4315 0.4351 1 Se Se4 4 0.0000 0.0580 0.0443 1 Se Se5 4 0.0000 0.2864 0.6603 1 Se Se6 4 0.0000 0.3033 0.3835 1 Se Se7 4 0.0000 0.3506 0.0019 1 Se Se8 4 0.0000 0.4987 0.2773 1 ]
OQMD	388636	CeCr2In	data_[Ce4Cr8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8478] _cell_length_b [6.8478] _cell_length_c [6.8478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeCr2In] _chemical_formula_sum '[Ce4 Cr8 In4]' _cell_volume [321.1126] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Cr Cr1 8 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005979551	TbSm3Tm7	data_[Tb1Sm3Tm7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8975] _cell_length_b [5.4629] _cell_length_c [9.9155] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7589] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TbSm3Tm7] _chemical_formula_sum '[Tb1 Sm3 Tm7]' _cell_volume [351.6261] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.5000 0.0000 0.5000 1 Sm Sm1 2 0.2814 0.5000 0.9970 1 Sm Sm2 1 0.0000 0.0000 0.5000 1 Tm Tm3 2 0.1481 0.5000 0.2893 1 Tm Tm4 2 0.3199 0.5000 0.6387 1 Tm Tm5 2 0.4217 0.0000 0.8299 1 Tm Tm6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005039705	CePaWC3	data_[Ce2Pa2W2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.3285] _cell_length_b [3.6523] _cell_length_c [8.0382] _cell_angle_alpha [90.0000] _cell_angle_beta [95.1689] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CePaWC3] _chemical_formula_sum '[Ce2 Pa2 W2 C6]' _cell_volume [214.2714] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3426 0.2500 0.3408 1 Pa Pa1 2 0.1286 0.7500 0.6667 1 W W2 2 0.4005 0.2500 0.9014 1 C C3 2 0.0970 0.7500 0.3798 1 C C4 2 0.3279 0.7500 0.9829 1 C C5 2 0.3746 0.2500 0.6490 1 ]
MP	mp-555688	WS2(NCl)3	data_[W4S8N12Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7955] _cell_length_b [9.5636] _cell_length_c [13.2841] _cell_angle_alpha [90.0000] _cell_angle_beta [120.2509] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [WS2(NCl)3] _chemical_formula_sum '[W4 S8 N12 Cl12]' _cell_volume [855.5055] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ W W0 4 0.0140 0.1308 0.4128 1 S S1 4 0.2420 0.5913 0.6163 1 S S2 4 0.2552 0.6894 0.9690 1 N N3 4 0.0976 0.6983 0.6309 1 N N4 4 0.1118 0.5917 0.9939 1 N N5 4 0.3050 0.6643 0.5308 1 Cl Cl6 4 0.2183 0.0991 0.3278 1 Cl Cl7 4 0.2305 0.5152 0.2532 1 Cl Cl8 4 0.3084 0.2118 0.5762 1 ]
ALEX_PBE	agm003368988	K5Pm2F12	data_[K10Pm4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1653] _cell_length_b [7.9474] _cell_length_c [7.6475] _cell_angle_alpha [90.0000] _cell_angle_beta [122.2330] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K5Pm2F12] _chemical_formula_sum '[K10 Pm4 F24]' _cell_volume [728.2574] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2078 0.5000 0.5251 1 K K1 4 0.2267 0.5000 0.0028 1 K K2 2 0.0000 0.0000 0.5000 1 Pm Pm3 4 0.0000 0.2467 0.0000 1 F F4 8 0.0934 0.1983 0.8263 1 F F5 8 0.1896 0.2968 0.2424 1 F F6 4 0.0014 0.5000 0.1735 1 F F7 4 0.0780 0.0000 0.2043 1 ]
ALEX_PBE	agm001725135	CdAsN2O	data_[Cd1As1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8076] _cell_length_b [3.8076] _cell_length_c [3.8791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdAsN2O] _chemical_formula_sum '[Cd1 As1 N2 O1]' _cell_volume [56.2397] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.0000 1 N N2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002420429	BeVNi3	data_[Be1V1Ni3] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8740] _cell_length_b [3.8740] _cell_length_c [3.8740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeVNi3] _chemical_formula_sum '[Be1 V1 Ni3]' _cell_volume [58.1419] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Ni Ni2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm006086722	FeIr7Ru4	data_[Fe1Ir7Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6945] _cell_length_b [5.4334] _cell_length_c [7.1751] _cell_angle_alpha [100.8674] _cell_angle_beta [108.9453] _cell_angle_gamma [90.0328] _symmetry_Int_Tables_number [2] _chemical_formula_structural [FeIr7Ru4] _chemical_formula_sum '[Fe1 Ir7 Ru4]' _cell_volume [169.6215] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Ru Ru1 2 0.0005 0.8340 0.3333 1 Ir Ir2 2 0.0032 0.3320 0.3352 1 Ir Ir3 2 0.4975 0.2489 0.9990 1 Ir Ir4 2 0.4993 0.0826 0.3336 1 Ru Ru5 2 0.5000 0.5834 0.3338 1 Ir Ir6 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005234941	NaV6O15	data_[Na1V6O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8847] _cell_length_b [8.0536] _cell_length_c [9.2447] _cell_angle_alpha [92.5925] _cell_angle_beta [95.1947] _cell_angle_gamma [96.8061] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NaV6O15] _chemical_formula_sum '[Na1 V6 O15]' _cell_volume [432.5663] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.9977 0.9984 0.5056 1 V V1 1 0.0428 0.1957 0.9168 1 V V2 1 0.2341 0.5975 0.5686 1 V V3 1 0.3799 0.7281 0.9245 1 V V4 1 0.5889 0.2829 0.0828 1 V V5 1 0.6826 0.3896 0.4398 1 V V6 1 0.9267 0.8131 0.0929 1 O O7 1 0.0395 0.1579 0.7417 1 O O8 1 0.1629 0.7044 0.0552 1 O O9 1 0.2730 0.7970 0.5335 1 O O10 1 0.2935 0.5918 0.7721 1 O O11 1 0.3093 0.3118 0.9947 1 O O12 1 0.3924 0.9158 0.8674 1 O O13 1 0.4230 0.4477 0.4991 1 O O14 1 0.5736 0.0944 0.1364 1 O O15 1 0.6636 0.6984 0.0119 1 O O16 1 0.6677 0.4168 0.2416 1 O O17 1 0.7127 0.1927 0.4654 1 O O18 1 0.8085 0.3082 0.9566 1 O O19 1 0.9234 0.5180 0.5241 1 O O20 1 0.9253 0.8467 0.2684 1 O O21 1 0.9861 0.0074 0.0069 1 ]
ALEX_PBE	agm002843602	KReSb2	data_[K4Re4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.8296] _cell_length_b [6.8296] _cell_length_c [14.6008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [KReSb2] _chemical_formula_sum '[K4 Re4 Sb8]' _cell_volume [681.0241] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Re Re1 4 0.0000 0.0000 0.0000 1 Sb Sb2 8 0.0000 0.2500 0.1250 1 ]
ALEX_PBE	agm003729574	PmSmI3	data_[Pm2Sm2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.4868] _cell_length_b [3.9821] _cell_length_c [11.5162] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0313] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PmSmI3] _chemical_formula_sum '[Pm2 Sm2 I6]' _cell_volume [377.5804] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4803 0.7500 0.3659 1 Sm Sm1 2 0.0105 0.2500 0.1403 1 I I2 2 0.2051 0.2500 0.4140 1 I I3 2 0.2259 0.2500 0.7685 1 I I4 2 0.2814 0.7500 0.0922 1 ]
ALEX_PBE	agm001579151	Cd2TcTeS	data_[Cd2Tc1Te1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0049] _cell_length_b [5.0049] _cell_length_c [5.3910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2TcTeS] _chemical_formula_sum '[Cd2 Tc1 Te1 S1]' _cell_volume [135.0397] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.5000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.0000 0.0000 0.5000 1 S S3 1 0.0000 0.0000 0.0000 1 ]
MP	mp-1018133	LiHPd	data_[Li1H1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8091] _cell_length_b [2.8091] _cell_length_c [3.9158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiHPd] _chemical_formula_sum '[Li1 H1 Pd1]' _cell_volume [30.9004] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 H H2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm002842996	KBaI2	data_[K4Ba4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.1299] _cell_length_b [8.1299] _cell_length_c [15.6918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KBaI2] _chemical_formula_sum '[K4 Ba4 I8]' _cell_volume [1037.1470] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Ba Ba1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2448 0.2500 0.1250 1 ]
ALEX_PBE	agm005662814	NdYNi	data_[Nd4Y4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2237] _cell_length_b [3.7610] _cell_length_c [8.2375] _cell_angle_alpha [90.0000] _cell_angle_beta [126.3061] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdYNi] _chemical_formula_sum '[Nd4 Y4 Ni4]' _cell_volume [305.1862] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1682 0.5000 0.0796 1 Y Y1 4 0.0848 0.0000 0.3847 1 Ni Ni2 4 0.1233 0.5000 0.6707 1 ]
ALEX_PBE	agm001078475	Ta(B2W)2	data_[Ta2B8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0556] _cell_length_b [4.0556] _cell_length_c [11.2851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta(B2W)2] _chemical_formula_sum '[Ta2 B8 W4]' _cell_volume [185.6162] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.1965 1 B B2 4 0.0000 0.5000 0.0000 1 W W3 4 0.0000 0.0000 0.3811 1 ]
ALEX_PBE	agm002517503	Mg3TlSi	data_[Mg3Tl1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0750] _cell_length_b [5.0750] _cell_length_c [5.0750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mg3TlSi] _chemical_formula_sum '[Mg3 Tl1 Si1]' _cell_volume [130.7060] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN	agm004132996	Ni2MoW	data_[Ni2Mo1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1097] _cell_length_b [3.1097] _cell_length_c [5.3817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ni2MoW] _chemical_formula_sum '[Ni2 Mo1 W1]' _cell_volume [52.0439] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0116 1 Ni Ni1 1 0.5000 0.5000 0.2386 1 Mo Mo2 1 0.5000 0.5000 0.7685 1 W W3 1 0.0000 0.0000 0.4812 1 ]
OQMD	1567466	DyEr(CI)2	data_[Dy2Er2C4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.2888] _cell_length_b [3.8781] _cell_length_c [11.2053] _cell_angle_alpha [90.0000] _cell_angle_beta [93.4237] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [DyEr(CI)2] _chemical_formula_sum '[Dy2 Er2 C4 I4]' _cell_volume [316.1673] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1451 0.0000 0.6218 1 Er Er1 2 0.3541 0.5000 0.3789 1 C C2 2 0.0782 0.5000 0.4705 1 C C3 2 0.4221 0.0000 0.5267 1 I I4 2 0.1765 0.0000 0.1920 1 I I5 2 0.3240 0.5000 0.8101 1 ]
ALEX_PBE	agm002767027	Sc2VH	data_[Sc6V3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0205] _cell_length_b [3.0205] _cell_length_c [23.7145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc2VH] _chemical_formula_sum '[Sc6 V3 H3]' _cell_volume [187.3678] _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 [ Sc Sc0 6 0.0000 0.0000 0.1120 1 V V1 3 0.0000 0.0000 0.0000 1 H H2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm004406954	KCrMo2	data_[K4Cr4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6371] _cell_length_b [6.6371] _cell_length_c [6.6371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KCrMo2] _chemical_formula_sum '[K4 Cr4 Mo8]' _cell_volume [292.3774] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 Mo Mo3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm005532136	Co5Ge2	data_[Co15Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0257] _cell_length_b [4.0257] _cell_length_c [17.4458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Co5Ge2] _chemical_formula_sum '[Co15 Ge6]' _cell_volume [244.8516] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 6 0.0000 0.0000 0.0752 1 Co Co1 6 0.0000 0.0000 0.3518 1 Co Co2 3 -0.0000 -0.0000 0.5000 1 Ge Ge3 6 0.0000 0.0000 0.2188 1 ]
ALEX_PBE	agm003430855	Mg3ZnIn2	data_[Mg12Zn4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.0530] _cell_length_b [14.7118] _cell_length_c [6.1674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Mg3ZnIn2] _chemical_formula_sum '[Mg12 Zn4 In8]' _cell_volume [549.2101] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2453 0.6663 0.0000 1 Mg Mg1 4 0.0000 0.5000 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.2500 1 In In3 8 0.2396 0.1345 0.5000 1 ]
ALEX_PBE	agm004607194	KCa3(AcSe3)2	data_[K2Ca6Ac4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0121] _cell_length_b [4.3558] _cell_length_c [8.8226] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4564] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KCa3(AcSe3)2] _chemical_formula_sum '[K2 Ca6 Ac4 Se12]' _cell_volume [710.5663] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Ca Ca1 4 0.1632 0.0000 0.8338 1 Ca Ca2 2 0.0000 0.5000 0.5000 1 Ac Ac3 4 0.1634 0.0000 0.3281 1 Se Se4 4 0.0021 0.0000 0.7294 1 Se Se5 4 0.1655 0.5000 0.5912 1 Se Se6 4 0.1748 0.5000 0.0788 1 ]
ALEX_PBE	agm001364096	AcLuGaRh	data_[Ac4Lu4Ga4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2907] _cell_length_b [7.2907] _cell_length_c [7.2907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcLuGaRh] _chemical_formula_sum '[Ac4 Lu4 Ga4 Rh4]' _cell_volume [387.5278] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm003725777	Tb3NdOs	data_[Tb6Nd2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.7419] _cell_length_b [6.5025] _cell_length_c [6.3216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Tb3NdOs] _chemical_formula_sum '[Tb6 Nd2 Os2]' _cell_volume [318.2433] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2490 0.3234 0.9258 1 Tb Tb1 2 0.0000 0.8388 0.9216 1 Nd Nd2 2 0.0000 0.1533 0.4301 1 Os Os3 2 0.0000 0.5031 0.1751 1 ]
OQMD	955071	CsGdBe	data_[Cs4Gd4Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Gd 1.2000 1.8000 1.0750 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1548] _cell_length_b [7.1548] _cell_length_c [7.1548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsGdBe] _chemical_formula_sum '[Cs4 Gd4 Be4]' _cell_volume [366.2647] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.7500 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Be Be2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm006007193	Tb10Pr4Th	data_[Tb20Pr8Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.7780] _cell_length_b [9.7780] _cell_length_c [10.6616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Tb10Pr4Th] _chemical_formula_sum '[Tb20 Pr8 Th2]' _cell_volume [1019.3527] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.1166 0.2071 0.3393 1 Tb Tb1 4 0.0000 0.5000 0.2500 1 Pr Pr2 8 0.0613 0.3314 0.0000 1 Th Th3 2 0.0000 0.0000 0.0000 1 ]
OQMD	693173	TaZnO3	data_[Ta4Zn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.2802] _cell_length_b [7.5713] _cell_length_c [5.4888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TaZnO3] _chemical_formula_sum '[Ta4 Zn4 O12]' _cell_volume [219.4293] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0415 0.7500 0.5079 1 O O2 8 0.1846 0.0677 0.3124 1 O O3 4 0.0044 0.2500 0.8602 1 ]
ALEX_PBE	agm001050362	CrOsW	data_[Cr16Os16W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [4.7505] _cell_length_b [8.0942] _cell_length_c [17.9933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [CrOsW] _chemical_formula_sum '[Cr16 Os16 W16]' _cell_volume [691.8763] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.0000 0.0000 0.1251 1 Os Os1 16 0.0000 0.0000 0.4291 1 W W2 16 0.0000 0.1720 0.0000 1 ]
ALEX_PBE	agm001378385	LiTbPrIr	data_[Li4Tb4Pr4Ir4] 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 Pr 1.1300 1.8500 1.0600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1219] _cell_length_b [7.1219] _cell_length_c [7.1219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTbPrIr] _chemical_formula_sum '[Li4 Tb4 Pr4 Ir4]' _cell_volume [361.2337] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Pr Pr2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm001229035	Pa2TiPb	data_[Pa2Ti1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3427] _cell_length_b [4.3427] _cell_length_c [4.9233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pa2TiPb] _chemical_formula_sum '[Pa2 Ti1 Pb1]' _cell_volume [92.8509] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.5000 0.0000 1 Ti Ti1 1 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001798344	TlTe2CI	data_[Tl1Te2C1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6942] _cell_length_b [4.6942] _cell_length_c [8.6432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlTe2CI] _chemical_formula_sum '[Tl1 Te2 C1 I1]' _cell_volume [190.4587] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Te Te1 2 0.0000 0.5000 0.0000 1 C C2 1 0.0000 0.0000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005685479	Tm2FeIr3	data_[Tm4Fe2Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4255] _cell_length_b [5.4255] _cell_length_c [8.1767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Tm2FeIr3] _chemical_formula_sum '[Tm4 Fe2 Ir6]' _cell_volume [208.4414] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.3333 0.6667 0.9368 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Ir Ir2 6 0.1689 0.3377 0.2500 1 ]
ALEX_PBE	agm005048719	CsCuGeI4	data_[Cs2Cu2Ge2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.3031] _cell_length_b [8.4089] _cell_length_c [11.2163] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2970] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsCuGeI4] _chemical_formula_sum '[Cs2 Cu2 Ge2 I8]' _cell_volume [573.4228] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.1808 0.7500 0.8784 1 Cu Cu1 2 0.3193 0.2500 0.7048 1 Ge Ge2 2 0.4456 0.7500 0.4895 1 I I3 4 0.4111 0.5006 0.2987 1 I I4 2 0.0035 0.2500 0.5009 1 I I5 2 0.2251 0.2500 0.9153 1 ]
ALEX_PBE	agm006114155	Er6MgHg5	data_[Er12Mg2Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1918] _cell_length_b [7.4254] _cell_length_c [15.7085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er6MgHg5] _chemical_formula_sum '[Er12 Mg2 Hg10]' _cell_volume [605.5832] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.0000 0.2518 0.1698 1 Er Er1 4 0.0000 0.2408 0.5000 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.0000 0.3335 1 Hg Hg4 4 0.0000 0.5000 0.3473 1 Hg Hg5 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN	agm002687442	K2HgPt	data_[K8Hg4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6144] _cell_length_b [7.6144] _cell_length_c [7.6144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2HgPt] _chemical_formula_sum '[K8 Hg4 Pt4]' _cell_volume [441.4820] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004313591	Li2CaRe	data_[Li2Ca1Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.6853] _cell_length_b [4.6459] _cell_length_c [5.9732] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7514] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Li2CaRe] _chemical_formula_sum '[Li2 Ca1 Re1]' _cell_volume [72.6820] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.8445 0.0000 0.0341 1 Li Li1 1 0.9298 0.5000 0.2720 1 Ca Ca2 1 0.1819 0.5000 0.7313 1 Re Re3 1 0.5438 0.0000 0.4626 1 ]
OQMD	304996	SrNd	data_[Sr1Nd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3929] _cell_length_b [4.3929] _cell_length_c [4.3929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrNd] _chemical_formula_sum '[Sr1 Nd1]' _cell_volume [84.7697] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003553342	Th4Si3Os	data_[Th4Si3Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1025] _cell_length_b [4.2805] _cell_length_c [10.9797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Th4Si3Os] _chemical_formula_sum '[Th4 Si3 Os1]' _cell_volume [192.8120] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.1404 1 Th Th1 1 0.0000 0.5000 0.6458 1 Th Th2 1 0.5000 0.0000 0.8664 1 Th Th3 1 0.5000 0.5000 0.3598 1 Si Si4 1 0.0000 0.0000 0.4239 1 Si Si5 1 0.5000 0.0000 0.5708 1 Si Si6 1 0.5000 0.5000 0.0710 1 Os Os7 1 0.0000 0.5000 0.9219 1 ]
ALEX_PBE	agm003945688	TcSbBr2	data_[Tc1Sb1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8812] _cell_length_b [4.8812] _cell_length_c [3.5525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcSbBr2] _chemical_formula_sum '[Tc1 Sb1 Br2]' _cell_volume [84.6403] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.0000 0.0000 0.5000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 Br Br2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm003572164	In3AgS6	data_[In18Ag6S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.9945] _cell_length_b [10.9945] _cell_length_c [13.2823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [In3AgS6] _chemical_formula_sum '[In18 Ag6 S36]' _cell_volume [1390.4457] _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 [ In In0 18 0.0493 0.2676 0.7090 1 Ag Ag1 3 0.0000 0.0000 0.0000 1 Ag Ag2 3 0.0000 0.0000 0.5000 1 S S3 18 0.0200 0.2112 0.9006 1 S S4 18 0.0239 0.1885 0.3768 1 ]
ALEX_PBE	agm005934026	Pr3Tl3Cd	data_[Pr12Tl12Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8844] _cell_length_b [4.8489] _cell_length_c [15.6230] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8672] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr3Tl3Cd] _chemical_formula_sum '[Pr12 Tl12 Cd4]' _cell_volume [851.9298] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0331 0.5000 0.8823 1 Pr Pr1 4 0.0989 0.5000 0.4211 1 Pr Pr2 4 0.2335 0.5000 0.7208 1 Tl Tl3 4 0.0144 0.0000 0.7308 1 Tl Tl4 4 0.1233 0.0000 0.5733 1 Tl Tl5 4 0.1336 0.0000 0.0471 1 Cd Cd6 4 0.2375 0.0000 0.8859 1 ]
ALEX_PBE	agm002111774	LaNbRu	data_[La4Nb4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4730] _cell_length_b [12.1485] _cell_length_c [6.4288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaNbRu] _chemical_formula_sum '[La4 Nb4 Ru4]' _cell_volume [271.2447] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.2011 0.2500 1 Nb Nb1 4 0.0000 0.5000 0.0000 1 Ru Ru2 4 0.0000 0.0928 0.7500 1 ]
ALEX_SCAN	agm002337631	PaGa5Pt	data_[Pa1Ga5Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3389] _cell_length_b [4.3389] _cell_length_c [6.7278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PaGa5Pt] _chemical_formula_sum '[Pa1 Ga5 Pt1]' _cell_volume [126.6566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.5000 0.2952 1 Ga Ga2 1 0.5000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005121504	NaErPb2	data_[Na3Er3Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.9373] _cell_length_b [4.9373] _cell_length_c [18.4275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaErPb2] _chemical_formula_sum '[Na3 Er3 Pb6]' _cell_volume [389.0213] _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 0.5129 1 Er Er1 3 0.0000 0.0000 0.3231 1 Pb Pb2 3 0.0000 0.0000 0.7427 1 Pb Pb3 3 0.0000 0.0000 0.9213 1 ]
ALEX_PBE	agm003434801	BiTe3Pt2	data_[Bi2Te6Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [8.2366] _cell_length_b [8.2366] _cell_length_c [5.3835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BiTe3Pt2] _chemical_formula_sum '[Bi2 Te6 Pt4]' _cell_volume [316.2912] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 2 0.3333 0.6667 0.2926 1 Te Te1 6 0.1712 0.3424 0.7567 1 Pt Pt2 3 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005513794	NiIr2	data_[Ni4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.7363] _cell_length_b [5.7363] _cell_length_c [5.7363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [NiIr2] _chemical_formula_sum '[Ni4 Ir8]' _cell_volume [188.7490] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.0000 1 Ir Ir1 8 0.1200 0.6200 0.8800 1 ]
OQMD	1740276	Na2YbNdSb2	data_[Na4Yb2Nd2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Yb 1.1000 1.7500 1.0840 Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.8353] _cell_length_b [9.6846] _cell_length_c [7.9256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Na2YbNdSb2] _chemical_formula_sum '[Na4 Yb2 Nd2 Sb4]' _cell_volume [371.1407] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4193 0.9409 1 Na Na1 2 0.5000 0.3275 0.6354 1 Yb Yb2 2 0.5000 0.0620 0.0072 1 Nd Nd3 2 0.0000 0.1885 0.3410 1 Sb Sb4 2 0.0000 0.1213 0.7266 1 Sb Sb5 2 0.5000 0.3589 0.2164 1 ]
ALEX_PBE	agm005568162	Pa2Si2Rh5	data_[Pa2Si2Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0983] _cell_length_b [4.0983] _cell_length_c [8.8985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pa2Si2Rh5] _chemical_formula_sum '[Pa2 Si2 Rh5]' _cell_volume [149.4624] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.0000 1 Pa Pa1 1 0.0000 0.0000 0.5000 1 Si Si2 2 0.5000 0.5000 0.1316 1 Rh Rh3 4 0.0000 0.5000 0.2688 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003649304	Ho5Mg4Al	data_[Ho5Mg4Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7060] _cell_length_b [3.7060] _cell_length_c [18.9936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho5Mg4Al] _chemical_formula_sum '[Ho5 Mg4 Al1]' _cell_volume [260.8717] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.0914 1 Ho Ho1 2 0.5000 0.5000 0.2961 1 Ho Ho2 1 0.5000 0.5000 0.5000 1 Mg Mg3 2 0.0000 0.0000 0.1945 1 Mg Mg4 2 0.0000 0.0000 0.3980 1 Al Al5 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm004143001	Mg2AsIr	data_[Mg4As2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.1335] _cell_length_b [3.0009] _cell_length_c [4.6878] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0525] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Mg2AsIr] _chemical_formula_sum '[Mg4 As2 Ir2]' _cell_volume [136.9938] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2689 0.5000 0.2922 1 Mg Mg1 2 0.4685 0.5000 0.9365 1 As As2 2 0.0396 0.5000 0.4906 1 Ir Ir3 2 0.2231 0.0000 0.7807 1 ]
ALEX_PBE	agm001954344	CaWC2	data_[Ca3W3C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1748] _cell_length_b [3.1748] _cell_length_c [17.2762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaWC2] _chemical_formula_sum '[Ca3 W3 C6]' _cell_volume [150.8026] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 -0.0000 -0.0000 0.5000 1 W W1 3 0.0000 0.0000 0.0000 1 C C2 6 0.0000 0.0000 0.2654 1 ]
ALEX_PBE	agm001575384	SrGaRhSe2	data_[Sr1Ga1Rh1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2385] _cell_length_b [5.2385] _cell_length_c [4.5831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrGaRhSe2] _chemical_formula_sum '[Sr1 Ga1 Rh1 Se2]' _cell_volume [125.7683] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005746182	Sr3P2H	data_[Sr12P8H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.8551] _cell_length_b [6.0743] _cell_length_c [8.1355] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2978] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sr3P2H] _chemical_formula_sum '[Sr12 P8 H4]' _cell_volume [625.0333] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.1645 0.1015 0.6612 1 Sr Sr1 4 0.0000 0.4183 0.2500 1 P P2 8 0.1651 0.3900 0.0193 1 H H3 4 0.0000 0.0236 0.2500 1 ]
ALEX_PBE	agm001847899	BaTeH	data_[Ba2Te2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.9153] _cell_length_b [4.9153] _cell_length_c [8.2222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [BaTeH] _chemical_formula_sum '[Ba2 Te2 H2]' _cell_volume [198.6518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.3213 1 Te Te1 2 0.0000 0.0000 0.8942 1 H H2 2 0.0000 0.0000 0.6345 1 ]
ALEX_PBE	agm001456253	LiAlZn2Fe	data_[Li1Al1Zn2Fe1] 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 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2198] _cell_length_b [4.2198] _cell_length_c [4.2492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiAlZn2Fe] _chemical_formula_sum '[Li1 Al1 Zn2 Fe1]' _cell_volume [75.6660] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Zn Zn2 2 0.0000 0.5000 0.0000 1 Fe Fe3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005899814	Nd5Y2Sc	data_[Nd10Y4Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.0648] _cell_length_b [14.4966] _cell_length_c [3.6187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nd5Y2Sc] _chemical_formula_sum '[Nd10 Y4 Sc2]' _cell_volume [527.9923] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2419 0.1223 0.5000 1 Nd Nd1 2 0.0000 0.5000 0.0000 1 Y Y2 4 0.0000 0.2508 0.0000 1 Sc Sc3 2 0.0000 0.0000 0.0000 1 ]
OQMD	1117196	Hf2ScOs	data_[Hf8Sc4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7097] _cell_length_b [6.7097] _cell_length_c [6.7097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Hf2ScOs] _chemical_formula_sum '[Hf8 Sc4 Os4]' _cell_volume [302.0703] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Hf Hf1 4 0.2500 0.2500 0.7500 1 Sc Sc2 4 0.0000 0.0000 0.5000 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm002904200	Zn2HgPd	data_[Zn8Hg4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.2840] _cell_length_b [7.2840] _cell_length_c [5.4989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zn2HgPd] _chemical_formula_sum '[Zn8 Hg4 Pd4]' _cell_volume [291.7549] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2285 0.2500 0.6250 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm003789506	BeAsOs2	data_[Be2As2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8899] _cell_length_b [4.5833] _cell_length_c [7.8853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BeAsOs2] _chemical_formula_sum '[Be2 As2 Os4]' _cell_volume [104.4406] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.0000 1 As As1 2 0.0000 0.5000 0.5000 1 Os Os2 4 0.0000 0.0000 0.2807 1 ]
ALEX_PBE	agm003053969	CaCrNi	data_[Ca4Cr4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3184] _cell_length_b [4.1578] _cell_length_c [7.9532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaCrNi] _chemical_formula_sum '[Ca4 Cr4 Ni4]' _cell_volume [208.9368] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0631 0.7500 0.6538 1 Cr Cr1 4 0.0698 0.7500 0.0465 1 Ni Ni2 4 0.2488 0.7500 0.3218 1 ]
ALEX_PBE	agm005966718	La4Hg3Pd	data_[La4Hg3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8500] _cell_length_b [3.8500] _cell_length_c [15.4289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La4Hg3Pd] _chemical_formula_sum '[La4 Hg3 Pd1]' _cell_volume [228.6915] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.1098 1 La La1 2 0.0000 0.0000 0.3705 1 Hg Hg2 2 0.5000 0.5000 0.2437 1 Hg Hg3 1 0.5000 0.5000 0.5000 1 Pd Pd4 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm004536218	Ac2TmAl4Au3	data_[Ac2Tm1Al4Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4789] _cell_length_b [4.4789] _cell_length_c [11.7667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2TmAl4Au3] _chemical_formula_sum '[Ac2 Tm1 Al4 Au3]' _cell_volume [236.0435] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.2644 1 Tm Tm1 1 0.5000 0.5000 0.0000 1 Al Al2 2 0.0000 0.5000 0.8393 1 Al Al3 1 0.0000 0.0000 0.5000 1 Al Al4 1 0.5000 0.5000 0.5000 1 Au Au5 2 0.0000 0.5000 0.6190 1 Au Au6 1 0.0000 0.0000 0.0000 1 ]
OQMD	450159	AcNbMo2	data_[Ac4Nb4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8584] _cell_length_b [6.8584] _cell_length_c [6.8584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcNbMo2] _chemical_formula_sum '[Ac4 Nb4 Mo8]' _cell_volume [322.5988] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Mo Mo2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004757651	NdMg2Si2Ir	data_[Nd2Mg4Si4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0433] _cell_length_b [5.0433] _cell_length_c [10.8008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NdMg2Si2Ir] _chemical_formula_sum '[Nd2 Mg4 Si4 Ir2]' _cell_volume [274.7137] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 1 Mg Mg1 4 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.2093 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003376923	Cu3(RhO3)4	data_[Cu6Rh8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.4263] _cell_length_b [7.4263] _cell_length_c [7.4263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Cu3(RhO3)4] _chemical_formula_sum '[Cu6 Rh8 O24]' _cell_volume [409.5611] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 6 0.0000 0.0000 0.5000 1 Rh Rh1 8 0.2500 0.2500 0.2500 1 O O2 24 0.0000 0.3190 0.8251 1 ]
ALEX_SCAN	agm003985988	SrLaMo2	data_[Sr3La3Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2953] _cell_length_b [3.2953] _cell_length_c [28.3597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrLaMo2] _chemical_formula_sum '[Sr3 La3 Mo6]' _cell_volume [266.7024] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 -0.0000 -0.0000 0.5000 1 La La1 3 0.0000 0.0000 0.0000 1 Mo Mo2 6 0.0000 0.0000 0.7398 1 ]
ALEX_PBE	agm003462905	Li4Br2N	data_[Li8Br4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0671] _cell_length_b [3.6112] _cell_length_c [6.4663] _cell_angle_alpha [90.0000] _cell_angle_beta [121.0724] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li4Br2N] _chemical_formula_sum '[Li8 Br4 N2]' _cell_volume [241.3481] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0969 0.5000 0.9900 1 Li Li1 4 0.1060 0.0000 0.3595 1 Br Br2 4 0.1852 0.5000 0.6865 1 N N3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004340098	LaZrTl2	data_[La3Zr3Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4903] _cell_length_b [3.4903] _cell_length_c [32.6110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaZrTl2] _chemical_formula_sum '[La3 Zr3 Tl6]' _cell_volume [344.0588] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.7545 1 Zr Zr1 3 0.0000 0.0000 0.5033 1 Tl Tl2 3 0.0000 0.0000 0.2469 1 Tl Tl3 3 0.0000 0.0000 0.9953 1 ]
ALEX_PBE	agm005911184	Tb4ThAl	data_[Tb4Th1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5740] _cell_length_b [3.5740] _cell_length_c [13.9179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb4ThAl] _chemical_formula_sum '[Tb4 Th1 Al1]' _cell_volume [177.7789] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3655 1 Tb Tb1 2 0.5000 0.5000 0.1735 1 Th Th2 1 0.0000 0.0000 0.0000 1 Al Al3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004324412	ScNi2Ru	data_[Sc2Ni4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8320] _cell_length_b [3.8320] _cell_length_c [7.4759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ScNi2Ru] _chemical_formula_sum '[Sc2 Ni4 Ru2]' _cell_volume [109.7803] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004687703	Sr3Ho3CuSe8	data_[Sr9Ho9Cu3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3054] _cell_length_b [8.3054] _cell_length_c [21.1754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr3Ho3CuSe8] _chemical_formula_sum '[Sr9 Ho9 Cu3 Se24]' _cell_volume [1264.9925] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 9 0.0000 0.5000 0.0000 1 Ho Ho1 9 0.0000 0.5000 0.5000 1 Cu Cu2 3 0.0000 0.0000 0.5000 1 Se Se3 18 0.0028 0.5014 0.2394 1 Se Se4 6 0.0000 0.0000 0.2429 1 ]
ALEX_PBE	agm002721990	ScP2Au	data_[Sc4P8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4915] _cell_length_b [6.4915] _cell_length_c [6.4915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScP2Au] _chemical_formula_sum '[Sc4 P8 Au4]' _cell_volume [273.5499] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 P P1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001328940	CdBiPdPb	data_[Cd4Bi4Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3024] _cell_length_b [7.3024] _cell_length_c [7.3024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdBiPdPb] _chemical_formula_sum '[Cd4 Bi4 Pd4 Pb4]' _cell_volume [389.3933] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2500 0.2500 0.7500 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001583287	CsReSnPb2	data_[Cs1Re1Sn1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Re 1.9000 1.3500 0.7125 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2002] _cell_length_b [6.2002] _cell_length_c [6.1057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsReSnPb2] _chemical_formula_sum '[Cs1 Re1 Sn1 Pb2]' _cell_volume [234.7225] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.0000 1 Re Re1 1 0.0000 0.0000 0.5000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm001688701	MgPOsCl2	data_[Mg1P1Os1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9559] _cell_length_b [4.9559] _cell_length_c [4.5129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgPOsCl2] _chemical_formula_sum '[Mg1 P1 Os1 Cl2]' _cell_volume [110.8406] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 P P1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005484406	AlRe5	data_[Al4Re20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2600] _cell_length_b [7.2600] _cell_length_c [7.2600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlRe5] _chemical_formula_sum '[Al4 Re20]' _cell_volume [382.6558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Re Re1 16 0.1260 0.3740 0.1260 1 Re Re2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm003002407	Na(SrBi)2	data_[Na2Sr4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8516] _cell_length_b [9.8516] _cell_length_c [3.8504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na(SrBi)2] _chemical_formula_sum '[Na2 Sr4 Bi4]' _cell_volume [373.7003] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Sr Sr1 4 0.1333 0.3667 0.0000 1 Bi Bi2 4 0.1668 0.6668 0.5000 1 ]
ALEX_PBE	agm001575518	HOsS2I	data_[H1Os1S2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6942] _cell_length_b [4.6942] _cell_length_c [3.7602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HOsS2I] _chemical_formula_sum '[H1 Os1 S2 I1]' _cell_volume [82.8582] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.0000 0.0000 0.0000 1 H H1 1 0.0000 0.0000 0.5000 1 S S2 2 0.0000 0.5000 0.0000 1 I I3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001928533	Gd2SiO	data_[Gd6Si3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7342] _cell_length_b [3.7342] _cell_length_c [19.4831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Gd2SiO] _chemical_formula_sum '[Gd6 Si3 O3]' _cell_volume [235.2776] _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 [ Gd Gd0 6 0.0000 0.0000 0.2619 1 Si Si1 3 -0.0000 -0.0000 0.5000 1 O O2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003009026	Hf2Bi2Pd	data_[Hf4Bi4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7540] _cell_length_b [7.7540] _cell_length_c [3.9265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf2Bi2Pd] _chemical_formula_sum '[Hf4 Bi4 Pd2]' _cell_volume [236.0782] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1424 0.6424 0.5000 1 Bi Bi1 4 0.1596 0.3404 0.0000 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]
MP	mp-1228082	Ba3BeIr2O9	data_[Ba3Be1Ir2O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6615] _cell_length_b [5.6615] _cell_length_c [6.9383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba3BeIr2O9] _chemical_formula_sum '[Ba3 Be1 Ir2 O9]' _cell_volume [192.5993] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.1628 1 Ba Ba1 1 0.0000 0.0000 0.5000 1 Be Be2 1 0.0000 0.0000 0.0000 1 Ir Ir3 2 0.3333 0.6667 0.6751 1 O O4 6 0.1654 0.8346 0.8348 1 O O5 3 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN	agm002796985	BPdC2	data_[B4Pd4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3096] _cell_length_b [4.3096] _cell_length_c [7.9109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BPdC2] _chemical_formula_sum '[B4 Pd4 C8]' _cell_volume [146.9252] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 4 0.0000 0.0000 0.5000 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 C C2 8 0.1692 0.2500 0.6250 1 ]
ALEX_PBE	agm001221144	SmPaRh2	data_[Sm1Pa1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9249] _cell_length_b [4.9249] _cell_length_c [3.4434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmPaRh2] _chemical_formula_sum '[Sm1 Pa1 Rh2]' _cell_volume [83.5182] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.5000 1 Pa Pa1 1 0.5000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
MP	mp-9223	ScGeRu	data_[Sc3Ge3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.0016] _cell_length_b [7.0016] _cell_length_c [3.4841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ScGeRu] _chemical_formula_sum '[Sc3 Ge3 Ru3]' _cell_volume [147.9168] _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 [ Sc Sc0 3 0.0000 0.5989 0.0000 1 Ge Ge1 2 0.3333 0.6667 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Ru Ru3 3 0.0000 0.2533 0.5000 1 ]
ALEX_PBE	agm002934337	Na(HfAl)2	data_[Na2Hf4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2964] _cell_length_b [4.2964] _cell_length_c [12.9104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na(HfAl)2] _chemical_formula_sum '[Na2 Hf4 Al4]' _cell_volume [238.3099] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Hf Hf1 4 0.0000 0.5000 0.2500 1 Al Al2 4 0.0000 0.0000 0.3987 1 ]
ALEX_PBE	agm002800659	MgBeRh2	data_[Mg4Be4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.9226] _cell_length_b [3.9226] _cell_length_c [16.1054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MgBeRh2] _chemical_formula_sum '[Mg4 Be4 Rh8]' _cell_volume [247.8141] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 4 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.1943 0.2500 0.6250 1 ]
ALEX_PBE	agm003300949	La2Dy2Pt15	data_[La6Dy6Pt45] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.3996] _cell_length_b [9.3996] _cell_length_c [13.8801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2Dy2Pt15] _chemical_formula_sum '[La6 Dy6 Pt45]' _cell_volume [1062.0389] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.3562 1 Dy Dy1 6 0.0000 0.0000 0.1063 1 Pt Pt2 18 0.0000 0.3096 0.0000 1 Pt Pt3 18 0.0034 0.5017 0.1549 1 Pt Pt4 9 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm004353540	BaZr2Pt	data_[Ba2Zr4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.8944] _cell_length_b [10.5218] _cell_length_c [3.1078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BaZr2Pt] _chemical_formula_sum '[Ba2 Zr4 Pt2]' _cell_volume [192.7425] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 ]
OQMD	493150	TlSn2Ge	data_[Tl4Sn8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4880] _cell_length_b [7.4880] _cell_length_c [7.4880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TlSn2Ge] _chemical_formula_sum '[Tl4 Sn8 Ge4]' _cell_volume [419.8603] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001668517	CsBiTeBr2	data_[Cs1Bi1Te1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9367] _cell_length_b [5.9367] _cell_length_c [5.9881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsBiTeBr2] _chemical_formula_sum '[Cs1 Bi1 Te1 Br2]' _cell_volume [211.0502] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm001277774	PmPuAl	data_[Pm1Pu1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.1758] _cell_length_b [5.1758] _cell_length_c [3.2860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PmPuAl] _chemical_formula_sum '[Pm1 Pu1 Al1]' _cell_volume [76.2359] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.6667 0.3333 0.3528 1 Pu Pu1 1 0.0000 0.0000 0.9739 1 Al Al2 1 0.3333 0.6667 0.6733 1 ]
ALEX_PBE	agm003467799	AcTb5Pr2	data_[Ac2Tb10Pr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.2922] _cell_length_b [14.6031] _cell_length_c [5.1771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [AcTb5Pr2] _chemical_formula_sum '[Ac2 Tb10 Pr4]' _cell_volume [551.2953] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0046 0.7533 0.0000 1 Tb Tb1 4 0.2490 0.3725 0.5000 1 Tb Tb2 2 0.0000 0.0000 0.0000 1 Ac Ac3 2 0.0000 0.5000 0.0000 1 Pr Pr4 4 0.2439 0.1280 0.5000 1 ]
ALEX_PBE	agm004627863	Nd6SnRu2I3	data_[Nd12Sn2Ru4I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4436] _cell_length_b [12.9071] _cell_length_c [8.4906] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1452] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd6SnRu2I3] _chemical_formula_sum '[Nd12 Sn2 Ru4 I6]' _cell_volume [779.4861] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2482 0.1843 0.1931 1 Nd Nd1 4 0.1959 0.5000 0.1917 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.3330 0.0000 1 I I4 4 0.0000 0.1611 0.5000 1 I I5 2 0.0000 0.5000 0.5000 1 ]
OQMD	1076527	LiCuPO	data_[Li2Cu2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8043] _cell_length_b [3.8043] _cell_length_c [6.1653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiCuPO] _chemical_formula_sum '[Li2 Cu2 P2 O2]' _cell_volume [89.2304] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.1117 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.7212 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001467639	BaGaCo2Pb	data_[Ba1Ga1Co2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8427] _cell_length_b [4.8427] _cell_length_c [5.4251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaGaCo2Pb] _chemical_formula_sum '[Ba1 Ga1 Co2 Pb1]' _cell_volume [127.2281] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.0000 0.0000 0.0000 1 Co Co2 2 0.0000 0.5000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002548541	NaReAg3	data_[Na1Re1Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6134] _cell_length_b [4.6134] _cell_length_c [4.6134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaReAg3] _chemical_formula_sum '[Na1 Re1 Ag3]' _cell_volume [98.1905] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Re Re1 1 0.0000 0.0000 0.0000 1 Ag Ag2 3 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm002836396

MoHS2

data_[Mo4H4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.1468] _cell_length_b [5.1468] _cell_length_c [9.0717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MoHS2] _chemical_formula_sum '[Mo4 H4 S8]' _cell_volume [240.3058] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.0000 0.0000 0.0000 1 H H1 4 0.0000 0.0000 0.5000 1 S S2 8 0.2005 0.2500 0.6250 1 ]

ALEX_PBE

agm005157220

Sr2MnAlSe5

data_[Sr8Mn4Al4Se20] 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 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.0287] _cell_length_b [18.0497] _cell_length_c [12.7599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sr2MnAlSe5] _chemical_formula_sum '[Sr8 Mn4 Al4 Se20]' _cell_volume [927.8471] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1171 0.6789 1 Sr Sr1 4 0.0000 0.1297 0.3141 1 Mn Mn2 4 0.0000 0.2119 0.0285 1 Al Al3 4 0.0000 0.4315 0.4351 1 Se Se4 4 0.0000 0.0580 0.0443 1 Se Se5 4 0.0000 0.2864 0.6603 1 Se Se6 4 0.0000 0.3033 0.3835 1 Se Se7 4 0.0000 0.3506 0.0019 1 Se Se8 4 0.0000 0.4987 0.2773 1 ]

OQMD

388636

CeCr2In

data_[Ce4Cr8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8478] _cell_length_b [6.8478] _cell_length_c [6.8478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeCr2In] _chemical_formula_sum '[Ce4 Cr8 In4]' _cell_volume [321.1126] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Cr Cr1 8 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005979551

TbSm3Tm7

data_[Tb1Sm3Tm7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8975] _cell_length_b [5.4629] _cell_length_c [9.9155] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7589] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TbSm3Tm7] _chemical_formula_sum '[Tb1 Sm3 Tm7]' _cell_volume [351.6261] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.5000 0.0000 0.5000 1 Sm Sm1 2 0.2814 0.5000 0.9970 1 Sm Sm2 1 0.0000 0.0000 0.5000 1 Tm Tm3 2 0.1481 0.5000 0.2893 1 Tm Tm4 2 0.3199 0.5000 0.6387 1 Tm Tm5 2 0.4217 0.0000 0.8299 1 Tm Tm6 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005039705

CePaWC3

data_[Ce2Pa2W2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.3285] _cell_length_b [3.6523] _cell_length_c [8.0382] _cell_angle_alpha [90.0000] _cell_angle_beta [95.1689] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CePaWC3] _chemical_formula_sum '[Ce2 Pa2 W2 C6]' _cell_volume [214.2714] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3426 0.2500 0.3408 1 Pa Pa1 2 0.1286 0.7500 0.6667 1 W W2 2 0.4005 0.2500 0.9014 1 C C3 2 0.0970 0.7500 0.3798 1 C C4 2 0.3279 0.7500 0.9829 1 C C5 2 0.3746 0.2500 0.6490 1 ]

MP

mp-555688

WS2(NCl)3

data_[W4S8N12Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7955] _cell_length_b [9.5636] _cell_length_c [13.2841] _cell_angle_alpha [90.0000] _cell_angle_beta [120.2509] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [WS2(NCl)3] _chemical_formula_sum '[W4 S8 N12 Cl12]' _cell_volume [855.5055] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ W W0 4 0.0140 0.1308 0.4128 1 S S1 4 0.2420 0.5913 0.6163 1 S S2 4 0.2552 0.6894 0.9690 1 N N3 4 0.0976 0.6983 0.6309 1 N N4 4 0.1118 0.5917 0.9939 1 N N5 4 0.3050 0.6643 0.5308 1 Cl Cl6 4 0.2183 0.0991 0.3278 1 Cl Cl7 4 0.2305 0.5152 0.2532 1 Cl Cl8 4 0.3084 0.2118 0.5762 1 ]

ALEX_PBE

agm003368988

K5Pm2F12

data_[K10Pm4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1653] _cell_length_b [7.9474] _cell_length_c [7.6475] _cell_angle_alpha [90.0000] _cell_angle_beta [122.2330] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K5Pm2F12] _chemical_formula_sum '[K10 Pm4 F24]' _cell_volume [728.2574] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2078 0.5000 0.5251 1 K K1 4 0.2267 0.5000 0.0028 1 K K2 2 0.0000 0.0000 0.5000 1 Pm Pm3 4 0.0000 0.2467 0.0000 1 F F4 8 0.0934 0.1983 0.8263 1 F F5 8 0.1896 0.2968 0.2424 1 F F6 4 0.0014 0.5000 0.1735 1 F F7 4 0.0780 0.0000 0.2043 1 ]

ALEX_PBE

agm001725135

CdAsN2O

data_[Cd1As1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8076] _cell_length_b [3.8076] _cell_length_c [3.8791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdAsN2O] _chemical_formula_sum '[Cd1 As1 N2 O1]' _cell_volume [56.2397] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.0000 1 N N2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002420429

BeVNi3

data_[Be1V1Ni3] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8740] _cell_length_b [3.8740] _cell_length_c [3.8740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeVNi3] _chemical_formula_sum '[Be1 V1 Ni3]' _cell_volume [58.1419] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Ni Ni2 3 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm006086722

FeIr7Ru4

data_[Fe1Ir7Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6945] _cell_length_b [5.4334] _cell_length_c [7.1751] _cell_angle_alpha [100.8674] _cell_angle_beta [108.9453] _cell_angle_gamma [90.0328] _symmetry_Int_Tables_number [2] _chemical_formula_structural [FeIr7Ru4] _chemical_formula_sum '[Fe1 Ir7 Ru4]' _cell_volume [169.6215] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Ru Ru1 2 0.0005 0.8340 0.3333 1 Ir Ir2 2 0.0032 0.3320 0.3352 1 Ir Ir3 2 0.4975 0.2489 0.9990 1 Ir Ir4 2 0.4993 0.0826 0.3336 1 Ru Ru5 2 0.5000 0.5834 0.3338 1 Ir Ir6 1 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005234941

NaV6O15

data_[Na1V6O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8847] _cell_length_b [8.0536] _cell_length_c [9.2447] _cell_angle_alpha [92.5925] _cell_angle_beta [95.1947] _cell_angle_gamma [96.8061] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NaV6O15] _chemical_formula_sum '[Na1 V6 O15]' _cell_volume [432.5663] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.9977 0.9984 0.5056 1 V V1 1 0.0428 0.1957 0.9168 1 V V2 1 0.2341 0.5975 0.5686 1 V V3 1 0.3799 0.7281 0.9245 1 V V4 1 0.5889 0.2829 0.0828 1 V V5 1 0.6826 0.3896 0.4398 1 V V6 1 0.9267 0.8131 0.0929 1 O O7 1 0.0395 0.1579 0.7417 1 O O8 1 0.1629 0.7044 0.0552 1 O O9 1 0.2730 0.7970 0.5335 1 O O10 1 0.2935 0.5918 0.7721 1 O O11 1 0.3093 0.3118 0.9947 1 O O12 1 0.3924 0.9158 0.8674 1 O O13 1 0.4230 0.4477 0.4991 1 O O14 1 0.5736 0.0944 0.1364 1 O O15 1 0.6636 0.6984 0.0119 1 O O16 1 0.6677 0.4168 0.2416 1 O O17 1 0.7127 0.1927 0.4654 1 O O18 1 0.8085 0.3082 0.9566 1 O O19 1 0.9234 0.5180 0.5241 1 O O20 1 0.9253 0.8467 0.2684 1 O O21 1 0.9861 0.0074 0.0069 1 ]

ALEX_PBE

agm002843602

KReSb2

data_[K4Re4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.8296] _cell_length_b [6.8296] _cell_length_c [14.6008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [KReSb2] _chemical_formula_sum '[K4 Re4 Sb8]' _cell_volume [681.0241] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Re Re1 4 0.0000 0.0000 0.0000 1 Sb Sb2 8 0.0000 0.2500 0.1250 1 ]

ALEX_PBE

agm003729574

PmSmI3

data_[Pm2Sm2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.4868] _cell_length_b [3.9821] _cell_length_c [11.5162] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0313] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PmSmI3] _chemical_formula_sum '[Pm2 Sm2 I6]' _cell_volume [377.5804] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4803 0.7500 0.3659 1 Sm Sm1 2 0.0105 0.2500 0.1403 1 I I2 2 0.2051 0.2500 0.4140 1 I I3 2 0.2259 0.2500 0.7685 1 I I4 2 0.2814 0.7500 0.0922 1 ]

ALEX_PBE

agm001579151

Cd2TcTeS

data_[Cd2Tc1Te1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0049] _cell_length_b [5.0049] _cell_length_c [5.3910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2TcTeS] _chemical_formula_sum '[Cd2 Tc1 Te1 S1]' _cell_volume [135.0397] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.5000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.0000 0.0000 0.5000 1 S S3 1 0.0000 0.0000 0.0000 1 ]

MP

mp-1018133

LiHPd

data_[Li1H1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8091] _cell_length_b [2.8091] _cell_length_c [3.9158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiHPd] _chemical_formula_sum '[Li1 H1 Pd1]' _cell_volume [30.9004] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 H H2 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm002842996

KBaI2

data_[K4Ba4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.1299] _cell_length_b [8.1299] _cell_length_c [15.6918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KBaI2] _chemical_formula_sum '[K4 Ba4 I8]' _cell_volume [1037.1470] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Ba Ba1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2448 0.2500 0.1250 1 ]

ALEX_PBE

agm005662814

NdYNi

data_[Nd4Y4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2237] _cell_length_b [3.7610] _cell_length_c [8.2375] _cell_angle_alpha [90.0000] _cell_angle_beta [126.3061] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdYNi] _chemical_formula_sum '[Nd4 Y4 Ni4]' _cell_volume [305.1862] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1682 0.5000 0.0796 1 Y Y1 4 0.0848 0.0000 0.3847 1 Ni Ni2 4 0.1233 0.5000 0.6707 1 ]

ALEX_PBE

agm001078475

Ta(B2W)2

data_[Ta2B8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0556] _cell_length_b [4.0556] _cell_length_c [11.2851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta(B2W)2] _chemical_formula_sum '[Ta2 B8 W4]' _cell_volume [185.6162] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.1965 1 B B2 4 0.0000 0.5000 0.0000 1 W W3 4 0.0000 0.0000 0.3811 1 ]

ALEX_PBE

agm002517503

Mg3TlSi

data_[Mg3Tl1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0750] _cell_length_b [5.0750] _cell_length_c [5.0750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mg3TlSi] _chemical_formula_sum '[Mg3 Tl1 Si1]' _cell_volume [130.7060] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 ]

ALEX_SCAN

agm004132996

Ni2MoW

data_[Ni2Mo1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1097] _cell_length_b [3.1097] _cell_length_c [5.3817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ni2MoW] _chemical_formula_sum '[Ni2 Mo1 W1]' _cell_volume [52.0439] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0116 1 Ni Ni1 1 0.5000 0.5000 0.2386 1 Mo Mo2 1 0.5000 0.5000 0.7685 1 W W3 1 0.0000 0.0000 0.4812 1 ]

OQMD

1567466

DyEr(CI)2

data_[Dy2Er2C4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.2888] _cell_length_b [3.8781] _cell_length_c [11.2053] _cell_angle_alpha [90.0000] _cell_angle_beta [93.4237] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [DyEr(CI)2] _chemical_formula_sum '[Dy2 Er2 C4 I4]' _cell_volume [316.1673] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1451 0.0000 0.6218 1 Er Er1 2 0.3541 0.5000 0.3789 1 C C2 2 0.0782 0.5000 0.4705 1 C C3 2 0.4221 0.0000 0.5267 1 I I4 2 0.1765 0.0000 0.1920 1 I I5 2 0.3240 0.5000 0.8101 1 ]

ALEX_PBE

agm002767027

Sc2VH

data_[Sc6V3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0205] _cell_length_b [3.0205] _cell_length_c [23.7145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc2VH] _chemical_formula_sum '[Sc6 V3 H3]' _cell_volume [187.3678] _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 [ Sc Sc0 6 0.0000 0.0000 0.1120 1 V V1 3 0.0000 0.0000 0.0000 1 H H2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm004406954

KCrMo2

data_[K4Cr4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6371] _cell_length_b [6.6371] _cell_length_c [6.6371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KCrMo2] _chemical_formula_sum '[K4 Cr4 Mo8]' _cell_volume [292.3774] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 Mo Mo3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm005532136

Co5Ge2

data_[Co15Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0257] _cell_length_b [4.0257] _cell_length_c [17.4458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Co5Ge2] _chemical_formula_sum '[Co15 Ge6]' _cell_volume [244.8516] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 6 0.0000 0.0000 0.0752 1 Co Co1 6 0.0000 0.0000 0.3518 1 Co Co2 3 -0.0000 -0.0000 0.5000 1 Ge Ge3 6 0.0000 0.0000 0.2188 1 ]

ALEX_PBE

agm003430855

Mg3ZnIn2

data_[Mg12Zn4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.0530] _cell_length_b [14.7118] _cell_length_c [6.1674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Mg3ZnIn2] _chemical_formula_sum '[Mg12 Zn4 In8]' _cell_volume [549.2101] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2453 0.6663 0.0000 1 Mg Mg1 4 0.0000 0.5000 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.2500 1 In In3 8 0.2396 0.1345 0.5000 1 ]

ALEX_PBE

agm004607194

KCa3(AcSe3)2

data_[K2Ca6Ac4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0121] _cell_length_b [4.3558] _cell_length_c [8.8226] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4564] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KCa3(AcSe3)2] _chemical_formula_sum '[K2 Ca6 Ac4 Se12]' _cell_volume [710.5663] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Ca Ca1 4 0.1632 0.0000 0.8338 1 Ca Ca2 2 0.0000 0.5000 0.5000 1 Ac Ac3 4 0.1634 0.0000 0.3281 1 Se Se4 4 0.0021 0.0000 0.7294 1 Se Se5 4 0.1655 0.5000 0.5912 1 Se Se6 4 0.1748 0.5000 0.0788 1 ]

ALEX_PBE

agm001364096

AcLuGaRh

data_[Ac4Lu4Ga4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2907] _cell_length_b [7.2907] _cell_length_c [7.2907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcLuGaRh] _chemical_formula_sum '[Ac4 Lu4 Ga4 Rh4]' _cell_volume [387.5278] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm003725777

Tb3NdOs

data_[Tb6Nd2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.7419] _cell_length_b [6.5025] _cell_length_c [6.3216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Tb3NdOs] _chemical_formula_sum '[Tb6 Nd2 Os2]' _cell_volume [318.2433] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2490 0.3234 0.9258 1 Tb Tb1 2 0.0000 0.8388 0.9216 1 Nd Nd2 2 0.0000 0.1533 0.4301 1 Os Os3 2 0.0000 0.5031 0.1751 1 ]

OQMD

955071

CsGdBe

data_[Cs4Gd4Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Gd 1.2000 1.8000 1.0750 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1548] _cell_length_b [7.1548] _cell_length_c [7.1548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsGdBe] _chemical_formula_sum '[Cs4 Gd4 Be4]' _cell_volume [366.2647] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.7500 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Be Be2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm006007193

Tb10Pr4Th

data_[Tb20Pr8Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.7780] _cell_length_b [9.7780] _cell_length_c [10.6616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Tb10Pr4Th] _chemical_formula_sum '[Tb20 Pr8 Th2]' _cell_volume [1019.3527] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.1166 0.2071 0.3393 1 Tb Tb1 4 0.0000 0.5000 0.2500 1 Pr Pr2 8 0.0613 0.3314 0.0000 1 Th Th3 2 0.0000 0.0000 0.0000 1 ]

OQMD

693173

TaZnO3

data_[Ta4Zn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.2802] _cell_length_b [7.5713] _cell_length_c [5.4888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TaZnO3] _chemical_formula_sum '[Ta4 Zn4 O12]' _cell_volume [219.4293] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0415 0.7500 0.5079 1 O O2 8 0.1846 0.0677 0.3124 1 O O3 4 0.0044 0.2500 0.8602 1 ]

ALEX_PBE

agm001050362

CrOsW

data_[Cr16Os16W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [4.7505] _cell_length_b [8.0942] _cell_length_c [17.9933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [CrOsW] _chemical_formula_sum '[Cr16 Os16 W16]' _cell_volume [691.8763] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.0000 0.0000 0.1251 1 Os Os1 16 0.0000 0.0000 0.4291 1 W W2 16 0.0000 0.1720 0.0000 1 ]

ALEX_PBE

agm001378385

LiTbPrIr

data_[Li4Tb4Pr4Ir4] 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 Pr 1.1300 1.8500 1.0600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1219] _cell_length_b [7.1219] _cell_length_c [7.1219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTbPrIr] _chemical_formula_sum '[Li4 Tb4 Pr4 Ir4]' _cell_volume [361.2337] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Pr Pr2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm001229035

Pa2TiPb

data_[Pa2Ti1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3427] _cell_length_b [4.3427] _cell_length_c [4.9233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pa2TiPb] _chemical_formula_sum '[Pa2 Ti1 Pb1]' _cell_volume [92.8509] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.5000 0.0000 1 Ti Ti1 1 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001798344

TlTe2CI

data_[Tl1Te2C1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6942] _cell_length_b [4.6942] _cell_length_c [8.6432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlTe2CI] _chemical_formula_sum '[Tl1 Te2 C1 I1]' _cell_volume [190.4587] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Te Te1 2 0.0000 0.5000 0.0000 1 C C2 1 0.0000 0.0000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005685479

Tm2FeIr3

data_[Tm4Fe2Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4255] _cell_length_b [5.4255] _cell_length_c [8.1767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Tm2FeIr3] _chemical_formula_sum '[Tm4 Fe2 Ir6]' _cell_volume [208.4414] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.3333 0.6667 0.9368 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Ir Ir2 6 0.1689 0.3377 0.2500 1 ]

ALEX_PBE

agm005048719

CsCuGeI4

data_[Cs2Cu2Ge2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.3031] _cell_length_b [8.4089] _cell_length_c [11.2163] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2970] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsCuGeI4] _chemical_formula_sum '[Cs2 Cu2 Ge2 I8]' _cell_volume [573.4228] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.1808 0.7500 0.8784 1 Cu Cu1 2 0.3193 0.2500 0.7048 1 Ge Ge2 2 0.4456 0.7500 0.4895 1 I I3 4 0.4111 0.5006 0.2987 1 I I4 2 0.0035 0.2500 0.5009 1 I I5 2 0.2251 0.2500 0.9153 1 ]

ALEX_PBE

agm006114155

Er6MgHg5

data_[Er12Mg2Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1918] _cell_length_b [7.4254] _cell_length_c [15.7085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er6MgHg5] _chemical_formula_sum '[Er12 Mg2 Hg10]' _cell_volume [605.5832] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.0000 0.2518 0.1698 1 Er Er1 4 0.0000 0.2408 0.5000 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.0000 0.3335 1 Hg Hg4 4 0.0000 0.5000 0.3473 1 Hg Hg5 2 0.0000 0.5000 0.0000 1 ]

ALEX_SCAN

agm002687442

K2HgPt

data_[K8Hg4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6144] _cell_length_b [7.6144] _cell_length_c [7.6144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2HgPt] _chemical_formula_sum '[K8 Hg4 Pt4]' _cell_volume [441.4820] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004313591

Li2CaRe

data_[Li2Ca1Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.6853] _cell_length_b [4.6459] _cell_length_c [5.9732] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7514] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Li2CaRe] _chemical_formula_sum '[Li2 Ca1 Re1]' _cell_volume [72.6820] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.8445 0.0000 0.0341 1 Li Li1 1 0.9298 0.5000 0.2720 1 Ca Ca2 1 0.1819 0.5000 0.7313 1 Re Re3 1 0.5438 0.0000 0.4626 1 ]

OQMD

304996

SrNd

data_[Sr1Nd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3929] _cell_length_b [4.3929] _cell_length_c [4.3929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrNd] _chemical_formula_sum '[Sr1 Nd1]' _cell_volume [84.7697] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003553342

Th4Si3Os

data_[Th4Si3Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1025] _cell_length_b [4.2805] _cell_length_c [10.9797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Th4Si3Os] _chemical_formula_sum '[Th4 Si3 Os1]' _cell_volume [192.8120] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.1404 1 Th Th1 1 0.0000 0.5000 0.6458 1 Th Th2 1 0.5000 0.0000 0.8664 1 Th Th3 1 0.5000 0.5000 0.3598 1 Si Si4 1 0.0000 0.0000 0.4239 1 Si Si5 1 0.5000 0.0000 0.5708 1 Si Si6 1 0.5000 0.5000 0.0710 1 Os Os7 1 0.0000 0.5000 0.9219 1 ]

ALEX_PBE

agm003945688

TcSbBr2

data_[Tc1Sb1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8812] _cell_length_b [4.8812] _cell_length_c [3.5525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcSbBr2] _chemical_formula_sum '[Tc1 Sb1 Br2]' _cell_volume [84.6403] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.0000 0.0000 0.5000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 Br Br2 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm003572164

In3AgS6

data_[In18Ag6S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.9945] _cell_length_b [10.9945] _cell_length_c [13.2823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [In3AgS6] _chemical_formula_sum '[In18 Ag6 S36]' _cell_volume [1390.4457] _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 [ In In0 18 0.0493 0.2676 0.7090 1 Ag Ag1 3 0.0000 0.0000 0.0000 1 Ag Ag2 3 0.0000 0.0000 0.5000 1 S S3 18 0.0200 0.2112 0.9006 1 S S4 18 0.0239 0.1885 0.3768 1 ]

ALEX_PBE

agm005934026

Pr3Tl3Cd

data_[Pr12Tl12Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8844] _cell_length_b [4.8489] _cell_length_c [15.6230] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8672] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr3Tl3Cd] _chemical_formula_sum '[Pr12 Tl12 Cd4]' _cell_volume [851.9298] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0331 0.5000 0.8823 1 Pr Pr1 4 0.0989 0.5000 0.4211 1 Pr Pr2 4 0.2335 0.5000 0.7208 1 Tl Tl3 4 0.0144 0.0000 0.7308 1 Tl Tl4 4 0.1233 0.0000 0.5733 1 Tl Tl5 4 0.1336 0.0000 0.0471 1 Cd Cd6 4 0.2375 0.0000 0.8859 1 ]

ALEX_PBE

agm002111774

LaNbRu

data_[La4Nb4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4730] _cell_length_b [12.1485] _cell_length_c [6.4288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaNbRu] _chemical_formula_sum '[La4 Nb4 Ru4]' _cell_volume [271.2447] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.2011 0.2500 1 Nb Nb1 4 0.0000 0.5000 0.0000 1 Ru Ru2 4 0.0000 0.0928 0.7500 1 ]

ALEX_SCAN

agm002337631

PaGa5Pt

data_[Pa1Ga5Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3389] _cell_length_b [4.3389] _cell_length_c [6.7278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PaGa5Pt] _chemical_formula_sum '[Pa1 Ga5 Pt1]' _cell_volume [126.6566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.5000 0.2952 1 Ga Ga2 1 0.5000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005121504

NaErPb2

data_[Na3Er3Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.9373] _cell_length_b [4.9373] _cell_length_c [18.4275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaErPb2] _chemical_formula_sum '[Na3 Er3 Pb6]' _cell_volume [389.0213] _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 0.5129 1 Er Er1 3 0.0000 0.0000 0.3231 1 Pb Pb2 3 0.0000 0.0000 0.7427 1 Pb Pb3 3 0.0000 0.0000 0.9213 1 ]

ALEX_PBE

agm003434801

BiTe3Pt2

data_[Bi2Te6Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [8.2366] _cell_length_b [8.2366] _cell_length_c [5.3835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BiTe3Pt2] _chemical_formula_sum '[Bi2 Te6 Pt4]' _cell_volume [316.2912] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 2 0.3333 0.6667 0.2926 1 Te Te1 6 0.1712 0.3424 0.7567 1 Pt Pt2 3 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005513794

NiIr2

data_[Ni4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.7363] _cell_length_b [5.7363] _cell_length_c [5.7363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [NiIr2] _chemical_formula_sum '[Ni4 Ir8]' _cell_volume [188.7490] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.0000 1 Ir Ir1 8 0.1200 0.6200 0.8800 1 ]

OQMD

1740276

Na2YbNdSb2

data_[Na4Yb2Nd2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Yb 1.1000 1.7500 1.0840 Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.8353] _cell_length_b [9.6846] _cell_length_c [7.9256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Na2YbNdSb2] _chemical_formula_sum '[Na4 Yb2 Nd2 Sb4]' _cell_volume [371.1407] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4193 0.9409 1 Na Na1 2 0.5000 0.3275 0.6354 1 Yb Yb2 2 0.5000 0.0620 0.0072 1 Nd Nd3 2 0.0000 0.1885 0.3410 1 Sb Sb4 2 0.0000 0.1213 0.7266 1 Sb Sb5 2 0.5000 0.3589 0.2164 1 ]

ALEX_PBE

agm005568162

Pa2Si2Rh5

data_[Pa2Si2Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0983] _cell_length_b [4.0983] _cell_length_c [8.8985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pa2Si2Rh5] _chemical_formula_sum '[Pa2 Si2 Rh5]' _cell_volume [149.4624] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.0000 1 Pa Pa1 1 0.0000 0.0000 0.5000 1 Si Si2 2 0.5000 0.5000 0.1316 1 Rh Rh3 4 0.0000 0.5000 0.2688 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003649304

Ho5Mg4Al

data_[Ho5Mg4Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7060] _cell_length_b [3.7060] _cell_length_c [18.9936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho5Mg4Al] _chemical_formula_sum '[Ho5 Mg4 Al1]' _cell_volume [260.8717] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.0914 1 Ho Ho1 2 0.5000 0.5000 0.2961 1 Ho Ho2 1 0.5000 0.5000 0.5000 1 Mg Mg3 2 0.0000 0.0000 0.1945 1 Mg Mg4 2 0.0000 0.0000 0.3980 1 Al Al5 1 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm004143001

Mg2AsIr

data_[Mg4As2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.1335] _cell_length_b [3.0009] _cell_length_c [4.6878] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0525] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Mg2AsIr] _chemical_formula_sum '[Mg4 As2 Ir2]' _cell_volume [136.9938] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2689 0.5000 0.2922 1 Mg Mg1 2 0.4685 0.5000 0.9365 1 As As2 2 0.0396 0.5000 0.4906 1 Ir Ir3 2 0.2231 0.0000 0.7807 1 ]

ALEX_PBE

agm001954344

CaWC2

data_[Ca3W3C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1748] _cell_length_b [3.1748] _cell_length_c [17.2762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaWC2] _chemical_formula_sum '[Ca3 W3 C6]' _cell_volume [150.8026] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 -0.0000 -0.0000 0.5000 1 W W1 3 0.0000 0.0000 0.0000 1 C C2 6 0.0000 0.0000 0.2654 1 ]

ALEX_PBE

agm001575384

SrGaRhSe2

data_[Sr1Ga1Rh1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2385] _cell_length_b [5.2385] _cell_length_c [4.5831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrGaRhSe2] _chemical_formula_sum '[Sr1 Ga1 Rh1 Se2]' _cell_volume [125.7683] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005746182

Sr3P2H

data_[Sr12P8H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.8551] _cell_length_b [6.0743] _cell_length_c [8.1355] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2978] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sr3P2H] _chemical_formula_sum '[Sr12 P8 H4]' _cell_volume [625.0333] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.1645 0.1015 0.6612 1 Sr Sr1 4 0.0000 0.4183 0.2500 1 P P2 8 0.1651 0.3900 0.0193 1 H H3 4 0.0000 0.0236 0.2500 1 ]

ALEX_PBE

agm001847899

BaTeH

data_[Ba2Te2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.9153] _cell_length_b [4.9153] _cell_length_c [8.2222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [BaTeH] _chemical_formula_sum '[Ba2 Te2 H2]' _cell_volume [198.6518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.3213 1 Te Te1 2 0.0000 0.0000 0.8942 1 H H2 2 0.0000 0.0000 0.6345 1 ]

ALEX_PBE

agm001456253

LiAlZn2Fe

data_[Li1Al1Zn2Fe1] 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 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2198] _cell_length_b [4.2198] _cell_length_c [4.2492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiAlZn2Fe] _chemical_formula_sum '[Li1 Al1 Zn2 Fe1]' _cell_volume [75.6660] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Zn Zn2 2 0.0000 0.5000 0.0000 1 Fe Fe3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005899814

Nd5Y2Sc

data_[Nd10Y4Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.0648] _cell_length_b [14.4966] _cell_length_c [3.6187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nd5Y2Sc] _chemical_formula_sum '[Nd10 Y4 Sc2]' _cell_volume [527.9923] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2419 0.1223 0.5000 1 Nd Nd1 2 0.0000 0.5000 0.0000 1 Y Y2 4 0.0000 0.2508 0.0000 1 Sc Sc3 2 0.0000 0.0000 0.0000 1 ]

OQMD

1117196

Hf2ScOs

data_[Hf8Sc4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7097] _cell_length_b [6.7097] _cell_length_c [6.7097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Hf2ScOs] _chemical_formula_sum '[Hf8 Sc4 Os4]' _cell_volume [302.0703] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Hf Hf1 4 0.2500 0.2500 0.7500 1 Sc Sc2 4 0.0000 0.0000 0.5000 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm002904200

Zn2HgPd

data_[Zn8Hg4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.2840] _cell_length_b [7.2840] _cell_length_c [5.4989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zn2HgPd] _chemical_formula_sum '[Zn8 Hg4 Pd4]' _cell_volume [291.7549] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2285 0.2500 0.6250 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm003789506

BeAsOs2

data_[Be2As2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8899] _cell_length_b [4.5833] _cell_length_c [7.8853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BeAsOs2] _chemical_formula_sum '[Be2 As2 Os4]' _cell_volume [104.4406] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.0000 1 As As1 2 0.0000 0.5000 0.5000 1 Os Os2 4 0.0000 0.0000 0.2807 1 ]

ALEX_PBE

agm003053969

CaCrNi

data_[Ca4Cr4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3184] _cell_length_b [4.1578] _cell_length_c [7.9532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaCrNi] _chemical_formula_sum '[Ca4 Cr4 Ni4]' _cell_volume [208.9368] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0631 0.7500 0.6538 1 Cr Cr1 4 0.0698 0.7500 0.0465 1 Ni Ni2 4 0.2488 0.7500 0.3218 1 ]

ALEX_PBE

agm005966718

La4Hg3Pd

data_[La4Hg3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8500] _cell_length_b [3.8500] _cell_length_c [15.4289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La4Hg3Pd] _chemical_formula_sum '[La4 Hg3 Pd1]' _cell_volume [228.6915] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.1098 1 La La1 2 0.0000 0.0000 0.3705 1 Hg Hg2 2 0.5000 0.5000 0.2437 1 Hg Hg3 1 0.5000 0.5000 0.5000 1 Pd Pd4 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm004536218

Ac2TmAl4Au3

data_[Ac2Tm1Al4Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4789] _cell_length_b [4.4789] _cell_length_c [11.7667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2TmAl4Au3] _chemical_formula_sum '[Ac2 Tm1 Al4 Au3]' _cell_volume [236.0435] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.2644 1 Tm Tm1 1 0.5000 0.5000 0.0000 1 Al Al2 2 0.0000 0.5000 0.8393 1 Al Al3 1 0.0000 0.0000 0.5000 1 Al Al4 1 0.5000 0.5000 0.5000 1 Au Au5 2 0.0000 0.5000 0.6190 1 Au Au6 1 0.0000 0.0000 0.0000 1 ]

OQMD

450159

AcNbMo2

data_[Ac4Nb4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8584] _cell_length_b [6.8584] _cell_length_c [6.8584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcNbMo2] _chemical_formula_sum '[Ac4 Nb4 Mo8]' _cell_volume [322.5988] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Mo Mo2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004757651

NdMg2Si2Ir

data_[Nd2Mg4Si4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0433] _cell_length_b [5.0433] _cell_length_c [10.8008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NdMg2Si2Ir] _chemical_formula_sum '[Nd2 Mg4 Si4 Ir2]' _cell_volume [274.7137] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 1 Mg Mg1 4 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.2093 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003376923

Cu3(RhO3)4

data_[Cu6Rh8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.4263] _cell_length_b [7.4263] _cell_length_c [7.4263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Cu3(RhO3)4] _chemical_formula_sum '[Cu6 Rh8 O24]' _cell_volume [409.5611] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 6 0.0000 0.0000 0.5000 1 Rh Rh1 8 0.2500 0.2500 0.2500 1 O O2 24 0.0000 0.3190 0.8251 1 ]

ALEX_SCAN

agm003985988

SrLaMo2

data_[Sr3La3Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2953] _cell_length_b [3.2953] _cell_length_c [28.3597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrLaMo2] _chemical_formula_sum '[Sr3 La3 Mo6]' _cell_volume [266.7024] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 -0.0000 -0.0000 0.5000 1 La La1 3 0.0000 0.0000 0.0000 1 Mo Mo2 6 0.0000 0.0000 0.7398 1 ]

ALEX_PBE

agm003462905

Li4Br2N

data_[Li8Br4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0671] _cell_length_b [3.6112] _cell_length_c [6.4663] _cell_angle_alpha [90.0000] _cell_angle_beta [121.0724] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li4Br2N] _chemical_formula_sum '[Li8 Br4 N2]' _cell_volume [241.3481] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0969 0.5000 0.9900 1 Li Li1 4 0.1060 0.0000 0.3595 1 Br Br2 4 0.1852 0.5000 0.6865 1 N N3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004340098

LaZrTl2

data_[La3Zr3Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4903] _cell_length_b [3.4903] _cell_length_c [32.6110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaZrTl2] _chemical_formula_sum '[La3 Zr3 Tl6]' _cell_volume [344.0588] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.7545 1 Zr Zr1 3 0.0000 0.0000 0.5033 1 Tl Tl2 3 0.0000 0.0000 0.2469 1 Tl Tl3 3 0.0000 0.0000 0.9953 1 ]

ALEX_PBE

agm005911184

Tb4ThAl

data_[Tb4Th1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5740] _cell_length_b [3.5740] _cell_length_c [13.9179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb4ThAl] _chemical_formula_sum '[Tb4 Th1 Al1]' _cell_volume [177.7789] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3655 1 Tb Tb1 2 0.5000 0.5000 0.1735 1 Th Th2 1 0.0000 0.0000 0.0000 1 Al Al3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004324412

ScNi2Ru

data_[Sc2Ni4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8320] _cell_length_b [3.8320] _cell_length_c [7.4759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ScNi2Ru] _chemical_formula_sum '[Sc2 Ni4 Ru2]' _cell_volume [109.7803] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004687703

Sr3Ho3CuSe8

data_[Sr9Ho9Cu3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3054] _cell_length_b [8.3054] _cell_length_c [21.1754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr3Ho3CuSe8] _chemical_formula_sum '[Sr9 Ho9 Cu3 Se24]' _cell_volume [1264.9925] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 9 0.0000 0.5000 0.0000 1 Ho Ho1 9 0.0000 0.5000 0.5000 1 Cu Cu2 3 0.0000 0.0000 0.5000 1 Se Se3 18 0.0028 0.5014 0.2394 1 Se Se4 6 0.0000 0.0000 0.2429 1 ]

ALEX_PBE

agm002721990

ScP2Au

data_[Sc4P8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4915] _cell_length_b [6.4915] _cell_length_c [6.4915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScP2Au] _chemical_formula_sum '[Sc4 P8 Au4]' _cell_volume [273.5499] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 P P1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001328940

CdBiPdPb

data_[Cd4Bi4Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3024] _cell_length_b [7.3024] _cell_length_c [7.3024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdBiPdPb] _chemical_formula_sum '[Cd4 Bi4 Pd4 Pb4]' _cell_volume [389.3933] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2500 0.2500 0.7500 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001583287

CsReSnPb2

data_[Cs1Re1Sn1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Re 1.9000 1.3500 0.7125 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2002] _cell_length_b [6.2002] _cell_length_c [6.1057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsReSnPb2] _chemical_formula_sum '[Cs1 Re1 Sn1 Pb2]' _cell_volume [234.7225] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.0000 1 Re Re1 1 0.0000 0.0000 0.5000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm001688701

MgPOsCl2

data_[Mg1P1Os1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9559] _cell_length_b [4.9559] _cell_length_c [4.5129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgPOsCl2] _chemical_formula_sum '[Mg1 P1 Os1 Cl2]' _cell_volume [110.8406] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 P P1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005484406

AlRe5

data_[Al4Re20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2600] _cell_length_b [7.2600] _cell_length_c [7.2600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlRe5] _chemical_formula_sum '[Al4 Re20]' _cell_volume [382.6558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Re Re1 16 0.1260 0.3740 0.1260 1 Re Re2 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm003002407

Na(SrBi)2

data_[Na2Sr4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8516] _cell_length_b [9.8516] _cell_length_c [3.8504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na(SrBi)2] _chemical_formula_sum '[Na2 Sr4 Bi4]' _cell_volume [373.7003] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Sr Sr1 4 0.1333 0.3667 0.0000 1 Bi Bi2 4 0.1668 0.6668 0.5000 1 ]

ALEX_PBE

agm001575518

HOsS2I

data_[H1Os1S2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6942] _cell_length_b [4.6942] _cell_length_c [3.7602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HOsS2I] _chemical_formula_sum '[H1 Os1 S2 I1]' _cell_volume [82.8582] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.0000 0.0000 0.0000 1 H H1 1 0.0000 0.0000 0.5000 1 S S2 2 0.0000 0.5000 0.0000 1 I I3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001928533

Gd2SiO

data_[Gd6Si3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7342] _cell_length_b [3.7342] _cell_length_c [19.4831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Gd2SiO] _chemical_formula_sum '[Gd6 Si3 O3]' _cell_volume [235.2776] _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 [ Gd Gd0 6 0.0000 0.0000 0.2619 1 Si Si1 3 -0.0000 -0.0000 0.5000 1 O O2 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003009026

Hf2Bi2Pd

data_[Hf4Bi4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7540] _cell_length_b [7.7540] _cell_length_c [3.9265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf2Bi2Pd] _chemical_formula_sum '[Hf4 Bi4 Pd2]' _cell_volume [236.0782] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1424 0.6424 0.5000 1 Bi Bi1 4 0.1596 0.3404 0.0000 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]

MP

mp-1228082

Ba3BeIr2O9

data_[Ba3Be1Ir2O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6615] _cell_length_b [5.6615] _cell_length_c [6.9383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba3BeIr2O9] _chemical_formula_sum '[Ba3 Be1 Ir2 O9]' _cell_volume [192.5993] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.1628 1 Ba Ba1 1 0.0000 0.0000 0.5000 1 Be Be2 1 0.0000 0.0000 0.0000 1 Ir Ir3 2 0.3333 0.6667 0.6751 1 O O4 6 0.1654 0.8346 0.8348 1 O O5 3 0.0000 0.5000 0.5000 1 ]

ALEX_SCAN

agm002796985

BPdC2

data_[B4Pd4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3096] _cell_length_b [4.3096] _cell_length_c [7.9109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BPdC2] _chemical_formula_sum '[B4 Pd4 C8]' _cell_volume [146.9252] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 4 0.0000 0.0000 0.5000 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 C C2 8 0.1692 0.2500 0.6250 1 ]

ALEX_PBE

agm001221144

SmPaRh2

data_[Sm1Pa1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9249] _cell_length_b [4.9249] _cell_length_c [3.4434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmPaRh2] _chemical_formula_sum '[Sm1 Pa1 Rh2]' _cell_volume [83.5182] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.5000 1 Pa Pa1 1 0.5000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]

MP

mp-9223

ScGeRu

data_[Sc3Ge3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.0016] _cell_length_b [7.0016] _cell_length_c [3.4841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ScGeRu] _chemical_formula_sum '[Sc3 Ge3 Ru3]' _cell_volume [147.9168] _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 [ Sc Sc0 3 0.0000 0.5989 0.0000 1 Ge Ge1 2 0.3333 0.6667 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Ru Ru3 3 0.0000 0.2533 0.5000 1 ]

ALEX_PBE

agm002934337

Na(HfAl)2

data_[Na2Hf4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2964] _cell_length_b [4.2964] _cell_length_c [12.9104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na(HfAl)2] _chemical_formula_sum '[Na2 Hf4 Al4]' _cell_volume [238.3099] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Hf Hf1 4 0.0000 0.5000 0.2500 1 Al Al2 4 0.0000 0.0000 0.3987 1 ]

ALEX_PBE

agm002800659

MgBeRh2

data_[Mg4Be4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.9226] _cell_length_b [3.9226] _cell_length_c [16.1054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MgBeRh2] _chemical_formula_sum '[Mg4 Be4 Rh8]' _cell_volume [247.8141] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 4 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.1943 0.2500 0.6250 1 ]

ALEX_PBE

agm003300949

La2Dy2Pt15

data_[La6Dy6Pt45] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.3996] _cell_length_b [9.3996] _cell_length_c [13.8801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2Dy2Pt15] _chemical_formula_sum '[La6 Dy6 Pt45]' _cell_volume [1062.0389] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.3562 1 Dy Dy1 6 0.0000 0.0000 0.1063 1 Pt Pt2 18 0.0000 0.3096 0.0000 1 Pt Pt3 18 0.0034 0.5017 0.1549 1 Pt Pt4 9 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm004353540

BaZr2Pt

data_[Ba2Zr4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.8944] _cell_length_b [10.5218] _cell_length_c [3.1078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BaZr2Pt] _chemical_formula_sum '[Ba2 Zr4 Pt2]' _cell_volume [192.7425] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 ]

OQMD

493150

TlSn2Ge

data_[Tl4Sn8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4880] _cell_length_b [7.4880] _cell_length_c [7.4880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TlSn2Ge] _chemical_formula_sum '[Tl4 Sn8 Ge4]' _cell_volume [419.8603] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001668517

CsBiTeBr2

data_[Cs1Bi1Te1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9367] _cell_length_b [5.9367] _cell_length_c [5.9881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsBiTeBr2] _chemical_formula_sum '[Cs1 Bi1 Te1 Br2]' _cell_volume [211.0502] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm001277774

PmPuAl

data_[Pm1Pu1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.1758] _cell_length_b [5.1758] _cell_length_c [3.2860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PmPuAl] _chemical_formula_sum '[Pm1 Pu1 Al1]' _cell_volume [76.2359] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.6667 0.3333 0.3528 1 Pu Pu1 1 0.0000 0.0000 0.9739 1 Al Al2 1 0.3333 0.6667 0.6733 1 ]

ALEX_PBE

agm003467799

AcTb5Pr2

data_[Ac2Tb10Pr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.2922] _cell_length_b [14.6031] _cell_length_c [5.1771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [AcTb5Pr2] _chemical_formula_sum '[Ac2 Tb10 Pr4]' _cell_volume [551.2953] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0046 0.7533 0.0000 1 Tb Tb1 4 0.2490 0.3725 0.5000 1 Tb Tb2 2 0.0000 0.0000 0.0000 1 Ac Ac3 2 0.0000 0.5000 0.0000 1 Pr Pr4 4 0.2439 0.1280 0.5000 1 ]

ALEX_PBE

agm004627863

Nd6SnRu2I3

data_[Nd12Sn2Ru4I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4436] _cell_length_b [12.9071] _cell_length_c [8.4906] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1452] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd6SnRu2I3] _chemical_formula_sum '[Nd12 Sn2 Ru4 I6]' _cell_volume [779.4861] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2482 0.1843 0.1931 1 Nd Nd1 4 0.1959 0.5000 0.1917 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.3330 0.0000 1 I I4 4 0.0000 0.1611 0.5000 1 I I5 2 0.0000 0.5000 0.5000 1 ]

OQMD

1076527

LiCuPO

data_[Li2Cu2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8043] _cell_length_b [3.8043] _cell_length_c [6.1653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiCuPO] _chemical_formula_sum '[Li2 Cu2 P2 O2]' _cell_volume [89.2304] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.1117 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.7212 1 O O3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001467639

BaGaCo2Pb

data_[Ba1Ga1Co2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8427] _cell_length_b [4.8427] _cell_length_c [5.4251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaGaCo2Pb] _chemical_formula_sum '[Ba1 Ga1 Co2 Pb1]' _cell_volume [127.2281] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.0000 0.0000 0.0000 1 Co Co2 2 0.0000 0.5000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002548541

NaReAg3

data_[Na1Re1Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6134] _cell_length_b [4.6134] _cell_length_c [4.6134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaReAg3] _chemical_formula_sum '[Na1 Re1 Ag3]' _cell_volume [98.1905] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Re Re1 1 0.0000 0.0000 0.0000 1 Ag Ag2 3 0.0000 0.5000 0.5000 1 ]