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	agm003760655	NaPaCl5	data_[Na4Pa4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pa 1.5000 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.8235] _cell_length_b [8.5563] _cell_length_c [10.5835] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0359] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NaPaCl5] _chemical_formula_sum '[Na4 Pa4 Cl20]' _cell_volume [953.6818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.4948 0.7500 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.0510 0.2915 0.4698 1 Cl Cl3 8 0.2409 0.0653 0.1384 1 Cl Cl4 4 0.0000 0.0983 0.7500 1 ]
ALEX_PBE	agm004113935	BaCo2Mo	data_[Ba2Co4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9451] _cell_length_b [5.1252] _cell_length_c [9.8186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BaCo2Mo] _chemical_formula_sum '[Ba2 Co4 Mo2]' _cell_volume [148.2062] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.2536 1 Co Co1 2 0.0000 0.0000 0.0452 1 Co Co2 2 0.0000 0.5000 0.7451 1 Mo Mo3 2 0.0000 0.0000 0.4560 1 ]
ALEX_PBE	agm005779952	Ca3MgCd	data_[Ca12Mg4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5020] _cell_length_b [21.1779] _cell_length_c [5.4959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ca3MgCd] _chemical_formula_sum '[Ca12 Mg4 Cd4]' _cell_volume [640.3955] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0668 0.2500 1 Ca Ca1 4 0.0000 0.2500 0.2500 1 Ca Ca2 4 0.0000 0.4342 0.2500 1 Mg Mg3 4 0.0000 0.3435 0.7500 1 Cd Cd4 4 0.0000 0.1568 0.7500 1 ]
ALEX_SCAN	agm004141701	BeCoHg2	data_[Be2Co2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7558] _cell_length_b [3.7558] _cell_length_c [8.4292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeCoHg2] _chemical_formula_sum '[Be2 Co2 Hg4]' _cell_volume [118.9019] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.0000 0.5000 0.2500 1 Hg Hg2 2 0.0000 0.0000 0.5000 1 Hg Hg3 2 0.0000 0.5000 0.7500 1 ]
ALEX_SCAN	agm002331987	Ho2Cd	data_[Ho8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7084] _cell_length_b [5.1040] _cell_length_c [9.1946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ho2Cd] _chemical_formula_sum '[Ho8 Cd4]' _cell_volume [314.8185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0180 0.2500 0.7949 1 Ho Ho1 4 0.1811 0.2500 0.4269 1 Cd Cd2 4 0.2258 0.2500 0.1002 1 ]
OQMD	463933	TmOsPd2	data_[Tm4Os4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Os 2.2000 1.3000 0.6730 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4845] _cell_length_b [6.4845] _cell_length_c [6.4845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmOsPd2] _chemical_formula_sum '[Tm4 Os4 Pd8]' _cell_volume [272.6628] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Pd Pd1 8 0.2500 0.2500 0.2500 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001078296	Nb4V2H	data_[Nb8V4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8053] _cell_length_b [3.8053] _cell_length_c [14.9842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nb4V2H] _chemical_formula_sum '[Nb8 V4 H2]' _cell_volume [216.9741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.1810 1 Nb Nb1 4 0.0000 0.5000 0.0000 1 V V2 4 0.0000 0.0000 0.3597 1 H H3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005812521	Ni14MoRh	data_[Ni28Mo2Rh2] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [8.2375] _cell_length_b [5.0833] _cell_length_c [8.7619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ni14MoRh] _chemical_formula_sum '[Ni28 Mo2 Rh2]' _cell_volume [366.8885] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2552 0.2485 0.6261 1 Ni Ni1 4 0.0000 0.2497 0.2914 1 Ni Ni2 4 0.2515 0.0000 0.3751 1 Ni Ni3 4 0.2544 0.0000 0.8739 1 Ni Ni4 4 0.5000 0.2497 0.4573 1 Ni Ni5 2 0.5000 0.0000 0.2079 1 Ni Ni6 2 0.5000 0.0000 0.7074 1 Mo Mo7 2 0.0000 0.0000 0.5425 1 Rh Rh8 2 0.0000 0.0000 0.0422 1 ]
ALEX_PBE	agm003576479	Mg(PdAu2)3	data_[Mg4Pd12Au24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [7.9120] _cell_length_b [16.5402] _cell_length_c [5.4219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Mg(PdAu2)3] _chemical_formula_sum '[Mg4 Pd12 Au24]' _cell_volume [709.5384] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3404 0.0367 1 Pd Pd1 8 0.1792 0.6196 0.9845 1 Pd Pd2 4 0.0000 0.0877 0.1575 1 Au Au3 8 0.1893 0.2214 0.3348 1 Au Au4 8 0.1942 0.0490 0.5537 1 Au Au5 4 0.0000 0.1884 0.7648 1 Au Au6 4 0.0000 0.4881 0.7804 1 ]
ALEX_PBE	agm006125298	Li(PbBr2)6	data_[Li3Pb18Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.8466] _cell_length_b [12.8466] _cell_length_c [14.4215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li(PbBr2)6] _chemical_formula_sum '[Li3 Pb18 Br36]' _cell_volume [2061.2017] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 Pb Pb1 18 0.0448 0.2698 0.6922 1 Br Br2 18 0.0255 0.1952 0.8947 1 Br Br3 18 0.0330 0.1939 0.3846 1 ]
ALEX_PBE	agm005737528	Tb6PmCd2	data_[Tb12Pm2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6750] _cell_length_b [3.7626] _cell_length_c [11.9535] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3971] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb6PmCd2] _chemical_formula_sum '[Tb12 Pm2 Cd4]' _cell_volume [540.9416] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0153 0.0000 0.3409 1 Tb Tb1 4 0.1850 0.5000 0.8760 1 Tb Tb2 4 0.1877 0.5000 0.5835 1 Pm Pm3 2 0.0000 0.0000 0.0000 1 Cd Cd4 4 0.1485 0.5000 0.2132 1 ]
ALEX_PBE	agm006111995	Nd6TlHg5	data_[Nd12Tl2Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4262] _cell_length_b [16.3111] _cell_length_c [7.7428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nd6TlHg5] _chemical_formula_sum '[Nd12 Tl2 Hg10]' _cell_volume [685.2989] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0000 0.1680 0.2514 1 Nd Nd1 4 0.0000 0.5000 0.2534 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.3333 0.5000 1 Hg Hg4 4 0.0000 0.3340 0.0000 1 Hg Hg5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005719151	Dy3YHo	data_[Dy6Y2Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2688] _cell_length_b [6.6982] _cell_length_c [9.1831] _cell_angle_alpha [72.2969] _cell_angle_beta [89.9870] _cell_angle_gamma [62.1522] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Dy3YHo] _chemical_formula_sum '[Dy6 Y2 Ho2]' _cell_volume [320.1601] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0669 0.6985 0.5503 1 Y Y1 2 0.1346 0.8996 0.8492 1 Dy Dy2 2 0.2677 0.2995 0.9499 1 Dy Dy3 2 0.3321 0.4993 0.2508 1 Ho Ho4 2 0.4653 0.8994 0.3509 1 ]
ALEX_PBE	agm001152265	Pa2InP	data_[Pa2In1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3564] _cell_length_b [3.3564] _cell_length_c [8.0470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pa2InP] _chemical_formula_sum '[Pa2 In1 P1]' _cell_volume [90.6521] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.2074 1 In In1 1 0.5000 0.5000 0.5000 1 P P2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm004550985	SmMg2(AgHg)2	data_[Sm3Mg6Ag6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7689] _cell_length_b [4.7689] _cell_length_c [23.6897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmMg2(AgHg)2] _chemical_formula_sum '[Sm3 Mg6 Ag6 Hg6]' _cell_volume [466.5768] _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 [ Sm Sm0 3 0.0000 0.0000 0.0000 1 Mg Mg1 6 0.0000 0.0000 0.1401 1 Ag Ag2 6 0.0000 0.0000 0.4384 1 Hg Hg3 6 0.0000 0.0000 0.2678 1 ]
ALEX_PBE	agm001727331	TaNbN2O	data_[Ta1Nb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 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 [4.0736] _cell_length_b [4.0736] _cell_length_c [3.8480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaNbN2O] _chemical_formula_sum '[Ta1 Nb1 N2 O1]' _cell_volume [63.8550] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Nb Nb1 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	agm003432100	Ce2NiSe3	data_[Ce4Ni2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9554] _cell_length_b [4.5686] _cell_length_c [15.5417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce2NiSe3] _chemical_formula_sum '[Ce4 Ni2 Se6]' _cell_volume [280.8459] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3620 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.1675 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm001545346	NaTiSbO2	data_[Na1Ti1Sb1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1701] _cell_length_b [4.1701] _cell_length_c [5.6900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaTiSbO2] _chemical_formula_sum '[Na1 Ti1 Sb1 O2]' _cell_volume [98.9487] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm002805813	TcTeC2	data_[Tc4Te4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.1294] _cell_length_b [5.1294] _cell_length_c [9.6421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TcTeC2] _chemical_formula_sum '[Tc4 Te4 C8]' _cell_volume [253.6944] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.5000 1 Te Te1 4 0.0000 0.0000 0.0000 1 C C2 8 0.1727 0.2500 0.6250 1 ]
ALEX_PBE	agm003708121	TmAlS3	data_[Tm4Al4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [3.8337] _cell_length_b [22.5261] _cell_length_c [6.3208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [TmAlS3] _chemical_formula_sum '[Tm4 Al4 S12]' _cell_volume [545.8510] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.3236 0.7214 1 Al Al1 4 0.2500 0.1284 0.6521 1 S S2 4 0.2500 0.1246 0.0042 1 S S3 4 0.2500 0.2203 0.4887 1 S S4 4 0.2500 0.4135 0.0128 1 ]
ALEX_PBE	agm001207419	HoGe2Pb	data_[Ho1Ge2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6882] _cell_length_b [4.6882] _cell_length_c [4.2018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoGe2Pb] _chemical_formula_sum '[Ho1 Ge2 Pb1]' _cell_volume [92.3532] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.5000 0.5000 0.5000 1 Ge Ge1 2 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004324331	Li2MgRu	data_[Li2Mg1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.6012] _cell_length_b [4.4186] _cell_length_c [5.5266] _cell_angle_alpha [90.0000] _cell_angle_beta [102.0740] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Li2MgRu] _chemical_formula_sum '[Li2 Mg1 Ru1]' _cell_volume [62.1157] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.8069 0.5000 0.2301 1 Li Li1 1 0.9455 0.0000 0.9939 1 Mg Mg2 1 0.5522 0.0000 0.5294 1 Ru Ru3 1 0.1954 0.5000 0.7467 1 ]
ALEX_PBE	agm003628454	PrSn2Pd	data_[Pr4Sn8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4832] _cell_length_b [4.6731] _cell_length_c [11.4437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PrSn2Pd] _chemical_formula_sum '[Pr4 Sn8 Pd4]' _cell_volume [400.1867] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1988 0.7500 0.3600 1 Sn Sn1 4 0.1147 0.7500 0.6489 1 Sn Sn2 4 0.1671 0.7500 0.0627 1 Pd Pd3 4 0.0153 0.2500 0.1395 1 ]
QE_TB	JQE-811277	GeTe	data_[Ge2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.1765] _cell_length_b [4.7641] _cell_length_c [6.1634] _cell_angle_alpha [73.9894] _cell_angle_beta [74.0573] _cell_angle_gamma [77.6908] _symmetry_Int_Tables_number [2] _chemical_formula_structural [GeTe] _chemical_formula_sum '[Ge2 Te2]' _cell_volume [112.0833] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 2 0.4036 0.4152 0.7390 1 Te Te1 2 0.2230 0.2012 0.2517 1 ]
ALEX_PBE	agm006187683	Er4Al	data_[Er4Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5007] _cell_length_b [5.5007] _cell_length_c [5.5007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Er4Al] _chemical_formula_sum '[Er4 Al1]' _cell_volume [166.4362] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.0000 0.5000 1 Er Er1 1 0.5000 0.5000 0.5000 1 Al Al2 1 0.0000 0.0000 0.0000 1 ]
OQMD	805838	ZrInFeRe	data_[Zr4In4Fe4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4925] _cell_length_b [6.4925] _cell_length_c [6.4925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrInFeRe] _chemical_formula_sum '[Zr4 In4 Fe4 Re4]' _cell_volume [273.6798] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 In In1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Re Re3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm004761105	CaAg2PO4	data_[Ca2Ag4P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [4.7399] _cell_length_b [4.7399] _cell_length_c [11.3553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [CaAg2PO4] _chemical_formula_sum '[Ca2 Ag4 P2 O8]' _cell_volume [255.1124] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.5000 0.2500 1 P P2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1913 0.8087 0.4162 1 ]
ALEX_PBE	agm006091973	HoAg5Cl8	data_[Ho2Ag10Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.9474] _cell_length_b [8.9474] _cell_length_c [8.2510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [HoAg5Cl8] _chemical_formula_sum '[Ho2 Ag10 Cl16]' _cell_volume [660.5459] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Ag Ag1 8 0.1559 0.7530 0.4196 1 Ag Ag2 2 0.0000 0.5000 0.7500 1 Cl Cl3 8 0.0164 0.8001 0.6992 1 Cl Cl4 8 0.0280 0.7201 0.0986 1 ]
ALEX_PBE	agm005724924	LaEr2Co	data_[La4Er8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9478] _cell_length_b [9.4679] _cell_length_c [6.4028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LaEr2Co] _chemical_formula_sum '[La4 Er8 Co4]' _cell_volume [421.1813] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0576 0.2500 0.6346 1 Er Er1 8 0.1677 0.0691 0.1728 1 Co Co2 4 0.1241 0.7500 0.9463 1 ]
ALEX_PBE	agm001474476	Y2RhWF	data_[Y2Rh1W1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6152] _cell_length_b [5.6152] _cell_length_c [4.0400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2RhWF] _chemical_formula_sum '[Y2 Rh1 W1 F1]' _cell_volume [127.3836] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004188885	Ca2ZrSi	data_[Ca6Zr3Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4072] _cell_length_b [3.4072] _cell_length_c [31.6196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2ZrSi] _chemical_formula_sum '[Ca6 Zr3 Si3]' _cell_volume [317.8919] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.2390 1 Zr Zr1 3 0.0000 0.0000 0.0000 1 Si Si2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD	701324	LiFeNiBi	data_[Li4Fe4Ni4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0989] _cell_length_b [6.0989] _cell_length_c [6.0989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiFeNiBi] _chemical_formula_sum '[Li4 Fe4 Ni4 Bi4]' _cell_volume [226.8556] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 4 0.2500 0.2500 0.7500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 Bi Bi3 4 0.0000 0.0000 0.0000 1 ]
MP	mp-1096195	Sc2TlV	data_[Sc4Tl2V2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.1511] _cell_length_b [12.5600] _cell_length_c [17.5079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sc2TlV] _chemical_formula_sum '[Sc4 Tl2 V2]' _cell_volume [2452.1242] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2339 0.0000 0.0000 1 Tl Tl1 2 0.0000 0.5000 0.5000 1 V V2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001602344	BeCdPt2Au	data_[Be1Cd1Pt2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0283] _cell_length_b [5.0283] _cell_length_c [4.9896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeCdPt2Au] _chemical_formula_sum '[Be1 Cd1 Pt2 Au1]' _cell_volume [126.1560] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004520069	Dy2MnAl4Pt3	data_[Dy2Mn1Al4Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0997] _cell_length_b [4.0997] _cell_length_c [10.9222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Dy2MnAl4Pt3] _chemical_formula_sum '[Dy2 Mn1 Al4 Pt3]' _cell_volume [183.5709] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.5000 0.2473 1 Mn Mn1 1 0.5000 0.5000 0.0000 1 Al Al2 2 0.0000 0.5000 0.8655 1 Al Al3 1 0.0000 0.0000 0.5000 1 Al Al4 1 0.5000 0.5000 0.5000 1 Pt Pt5 2 0.0000 0.5000 0.6373 1 Pt Pt6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003393014	Ac(SmY)2	data_[Ac8Sm16Y16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [3.6229] _cell_length_b [17.5332] _cell_length_c [23.7057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Ac(SmY)2] _chemical_formula_sum '[Ac8 Sm16 Y16]' _cell_volume [1505.7917] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.0000 0.0000 0.5000 1 Sm Sm1 16 0.0000 0.1719 0.0000 1 Y Y2 16 0.1250 0.1250 0.6250 1 ]
ALEX_PBE	agm004852123	LiMg2GeSe4	data_[Li2Mg4Ge2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [8.4888] _cell_length_b [7.3059] _cell_length_c [6.8232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [LiMg2GeSe4] _chemical_formula_sum '[Li2 Mg4 Ge2 Se8]' _cell_volume [423.1598] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1578 0.9982 1 Mg Mg1 4 0.2476 0.3305 0.4984 1 Ge Ge2 2 0.0000 0.8240 0.4981 1 Se Se3 4 0.2454 0.3312 0.8798 1 Se Se4 2 0.0000 0.1547 0.3745 1 Se Se5 2 0.0000 0.8299 0.8727 1 ]
OQMD	1116063	Re2NiW	data_[Re8Ni4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1288] _cell_length_b [6.1288] _cell_length_c [6.1288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Re2NiW] _chemical_formula_sum '[Re8 Ni4 W4]' _cell_volume [230.2129] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 4 0.0000 0.0000 0.5000 1 Re Re1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 W W3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005813028	PrUS4	data_[Pr1U1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6169] _cell_length_b [4.6169] _cell_length_c [6.6586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrUS4] _chemical_formula_sum '[Pr1 U1 S4]' _cell_volume [141.9350] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.0000 1 U U1 1 0.5000 0.5000 0.5000 1 S S2 4 0.0000 0.5000 0.2680 1 ]
ALEX_PBE	agm005557751	Pr3(HoIn)2	data_[Pr6Ho4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0001] _cell_length_b [24.2476] _cell_length_c [3.5452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr3(HoIn)2] _chemical_formula_sum '[Pr6 Ho4 In4]' _cell_volume [429.8221] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.1426 0.5000 1 Pr Pr1 2 0.0000 0.0000 0.5000 1 Ho Ho2 4 0.0000 0.2875 0.0000 1 In In3 4 0.0000 0.4282 0.0000 1 ]
ALEX_PBE	agm002164140	Th3(NbN3)2	data_[Th6Nb4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8509] _cell_length_b [5.8077] _cell_length_c [10.0656] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0650] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th3(NbN3)2] _chemical_formula_sum '[Th6 Nb4 N12]' _cell_volume [328.6718] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.1529 0.0000 0.8587 1 Th Th1 2 0.0000 0.0000 0.5000 1 Nb Nb2 4 0.0869 0.5000 0.6873 1 N N3 8 0.1674 0.2521 0.3268 1 N N4 4 0.2403 0.5000 0.9061 1 ]
ALEX_PBE	agm004767057	Na2NbWN4	data_[Na4Nb2W2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.2348] _cell_length_b [5.2348] _cell_length_c [9.3101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Na2NbWN4] _chemical_formula_sum '[Na4 Nb2 W2 N8]' _cell_volume [255.1258] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.5000 1 Na Na1 2 0.0000 0.5000 0.2500 1 Nb Nb2 2 0.0000 0.5000 0.7500 1 W W3 2 0.0000 0.0000 0.0000 1 N N4 8 0.1592 0.7557 0.8788 1 ]
ALEX_SCAN	agm002243445	Lu2SnI2	data_[Lu6Sn3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2164] _cell_length_b [4.2164] _cell_length_c [31.6384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Lu2SnI2] _chemical_formula_sum '[Lu6 Sn3 I6]' _cell_volume [487.1194] _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 [ Lu Lu0 6 0.0000 0.0000 0.3853 1 Sn Sn1 3 0.0000 0.0000 0.0000 1 I I2 6 0.0000 0.0000 0.2220 1 ]
ALEX_PBE	agm004796616	LaDy2TmCd4	data_[La3Dy6Tm3Cd12] 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 Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3378] _cell_length_b [5.3378] _cell_length_c [26.3333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaDy2TmCd4] _chemical_formula_sum '[La3 Dy6 Tm3 Cd12]' _cell_volume [649.7829] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Dy Dy1 6 0.0000 0.0000 0.2484 1 Tm Tm2 3 -0.0000 -0.0000 0.5000 1 Cd Cd3 6 0.0000 0.0000 0.1274 1 Cd Cd4 6 0.0000 0.0000 0.3788 1 ]
ALEX_PBE	agm004645166	Na3Sr(NpTe3)2	data_[Na6Sr2Np4Te12] 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 Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8872] _cell_length_b [13.6702] _cell_length_c [7.9471] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5078] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Sr(NpTe3)2] _chemical_formula_sum '[Na6 Sr2 Np4 Te12]' _cell_volume [807.6618] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1611 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Sr Sr2 2 0.0000 0.0000 0.0000 1 Np Np3 4 0.0000 0.3327 0.0000 1 Te Te4 8 0.2436 0.3231 0.7641 1 Te Te5 4 0.2258 0.5000 0.2370 1 ]
ALEX_PBE	agm001364987	PmHoGaTc	data_[Pm4Ho4Ga4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0790] _cell_length_b [7.0790] _cell_length_c [7.0790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmHoGaTc] _chemical_formula_sum '[Pm4 Ho4 Ga4 Tc4]' _cell_volume [354.7445] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.7500 1 Ho Ho1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 Tc Tc3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005532719	Ca3B11	data_[Ca6B22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.8699] _cell_length_b [14.3620] _cell_length_c [3.2254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ca3B11] _chemical_formula_sum '[Ca6 B22]' _cell_volume [271.9164] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2598 0.9862 1 Ca Ca1 2 0.0000 0.5000 0.0114 1 B B2 8 0.1558 0.8879 0.4651 1 B B3 8 0.1959 0.3877 0.4786 1 B B4 4 0.1638 0.0000 0.0809 1 B B5 2 0.0000 0.0000 0.5799 1 ]
ALEX_PBE	agm001254570	Zn5(H4Rh)3	data_[Zn40H96Rh24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [10.9773] _cell_length_b [10.9773] _cell_length_c [10.9773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Zn5(H4Rh)3] _chemical_formula_sum '[Zn40 H96 Rh24]' _cell_volume [1322.7604] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 24 0.0000 0.2500 0.3750 1 Zn Zn1 16 0.0000 0.0000 0.0000 1 H H2 96 0.0286 0.0895 0.6462 1 Rh Rh3 24 0.0000 0.2500 0.1250 1 ]
ALEX_PBE	agm001376175	TbHgRhAu	data_[Tb4Hg4Rh4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8477] _cell_length_b [6.8477] _cell_length_c [6.8477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbHgRhAu] _chemical_formula_sum '[Tb4 Hg4 Rh4 Au4]' _cell_volume [321.1012] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.7500 1 Hg Hg1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004215523	TlZnMo2	data_[Tl1Zn1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8829] _cell_length_b [4.3628] _cell_length_c [5.7076] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8006] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TlZnMo2] _chemical_formula_sum '[Tl1 Zn1 Mo2]' _cell_volume [70.5165] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4118 0.0000 0.5017 1 Zn Zn1 1 0.3130 0.5000 0.7816 1 Mo Mo2 1 0.8039 0.5000 0.2181 1 Mo Mo3 1 0.9713 0.0000 0.9986 1 ]
ALEX_PBE	agm004603546	Nd6TlSe3S2	data_[Nd12Tl2Se6S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5499] _cell_length_b [4.1490] _cell_length_c [8.6400] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0613] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd6TlSe3S2] _chemical_formula_sum '[Nd12 Tl2 Se6 S4]' _cell_volume [645.0387] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0057 0.0000 0.2650 1 Nd Nd1 4 0.1702 0.5000 0.5720 1 Nd Nd2 4 0.1708 0.5000 0.0982 1 Tl Tl3 2 0.0000 0.5000 0.0000 1 Se Se4 4 0.1645 0.0000 0.8300 1 Se Se5 2 0.0000 0.5000 0.5000 1 S S6 4 0.1694 0.0000 0.3358 1 ]
ALEX_PBE	agm005948090	ThAl5Ag2	data_[Th2Al10Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1342] _cell_length_b [7.2923] _cell_length_c [10.3336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ThAl5Ag2] _chemical_formula_sum '[Th2 Al10 Ag4]' _cell_volume [311.5363] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.0000 0.1886 0.3646 1 Al Al2 2 0.0000 0.5000 0.0000 1 Ag Ag3 4 0.0000 0.5000 0.2496 1 ]
ALEX_PBE	agm001520109	Ti2TlSbSe	data_[Ti2Tl1Sb1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2402] _cell_length_b [5.2402] _cell_length_c [5.7733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2TlSbSe] _chemical_formula_sum '[Ti2 Tl1 Sb1 Se1]' _cell_volume [158.5325] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.0000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003444271	Tm4In2C	data_[Tm4In2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1866] _cell_length_b [3.5525] _cell_length_c [8.4060] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0266] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tm4In2C] _chemical_formula_sum '[Tm4 In2 C1]' _cell_volume [175.6784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.1332 0.0000 0.7831 1 Tm Tm1 2 0.3605 0.5000 0.1397 1 In In2 2 0.2556 0.5000 0.4960 1 C C3 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE	agm001270355	PaSbIr	data_[Pa1Sb1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.4291] _cell_length_b [4.4291] _cell_length_c [3.9989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PaSbIr] _chemical_formula_sum '[Pa1 Sb1 Ir1]' _cell_volume [67.9353] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.7063 1 Sb Sb1 1 0.0000 0.0000 0.2290 1 Ir Ir2 1 0.6667 0.3333 0.0647 1 ]
ALEX_SCAN	agm002631744	AgIrAu2	data_[Ag4Ir4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3621] _cell_length_b [6.3621] _cell_length_c [6.3621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgIrAu2] _chemical_formula_sum '[Ag4 Ir4 Au8]' _cell_volume [257.5097] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.0000 1 Ir Ir1 4 0.0000 0.0000 0.5000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm006013826	LiCe3Se4	data_[Li1Ce3Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.9021] _cell_length_b [5.9021] _cell_length_c [5.9021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiCe3Se4] _chemical_formula_sum '[Li1 Ce3 Se4]' _cell_volume [205.6004] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ce Ce1 3 0.0000 0.5000 0.5000 1 Se Se2 3 0.0000 0.0000 0.5000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
MP	mp-18439	Ba3AlSb3	data_[Ba24Al8Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [21.3995] _cell_length_b [7.2806] _cell_length_c [14.2714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ba3AlSb3] _chemical_formula_sum '[Ba24 Al8 Sb24]' _cell_volume [2223.5001] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 16 0.1745 0.1954 0.6289 1 Ba Ba1 8 0.0000 0.1856 0.3528 1 Al Al2 8 0.0852 0.0000 0.0000 1 Sb Sb3 16 0.1590 0.2003 0.8801 1 Sb Sb4 8 0.0000 0.2036 0.1017 1 ]
ALEX_PBE	agm005645937	Sr8In3Ag2	data_[Sr16In6Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.6932] _cell_length_b [17.3095] _cell_length_c [5.9726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sr8In3Ag2] _chemical_formula_sum '[Sr16 In6 Ag4]' _cell_volume [1002.1079] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2252 0.1189 0.5000 1 Sr Sr1 4 0.0000 0.1773 0.0000 1 Sr Sr2 4 0.0000 0.3942 0.0000 1 In In3 4 0.1733 0.0000 0.0000 1 In In4 2 0.0000 0.5000 0.5000 1 Ag Ag5 4 0.0000 0.2690 0.5000 1 ]
ALEX_PBE	agm005553301	Pr2Ni2Ge3	data_[Pr8Ni8Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3055] _cell_length_b [18.2803] _cell_length_c [6.8739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pr2Ni2Ge3] _chemical_formula_sum '[Pr8 Ni8 Ge12]' _cell_volume [541.0196] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.3399 0.2500 1 Pr Pr1 4 0.0000 0.4484 0.7500 1 Ni Ni2 8 0.0000 0.1974 0.0560 1 Ge Ge3 8 0.0000 0.0663 0.5621 1 Ge Ge4 4 0.0000 0.2781 0.7500 1 ]
ALEX_PBE	agm001968038	Tb2GdMg	data_[Tb6Gd3Mg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4463] _cell_length_b [3.4463] _cell_length_c [36.8899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2GdMg] _chemical_formula_sum '[Tb6 Gd3 Mg3]' _cell_volume [379.4512] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.0889 1 Gd Gd1 3 -0.0000 -0.0000 0.5000 1 Mg Mg2 3 0.0000 0.0000 0.0000 1 ]
OQMD	348910	Ce3Bi	data_[Ce3Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0644] _cell_length_b [5.0644] _cell_length_c [5.0644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ce3Bi] _chemical_formula_sum '[Ce3 Bi1]' _cell_volume [129.8894] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 ]
OQMD	1516001	V4Co	data_[V24Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [9.0545] _cell_length_b [9.0545] _cell_length_c [4.6654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [V4Co] _chemical_formula_sum '[V24 Co6]' _cell_volume [382.4930] _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 [ V V0 8 0.0360 0.6308 0.5000 1 V V1 8 0.0661 0.7422 0.0000 1 V V2 8 0.1806 0.1806 0.2517 1 Co Co3 4 0.1079 0.8921 0.5000 1 Co Co4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001338420	SrCaAlSn	data_[Sr4Ca4Al4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7976] _cell_length_b [7.7976] _cell_length_c [7.7976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrCaAlSn] _chemical_formula_sum '[Sr4 Ca4 Al4 Sn4]' _cell_volume [474.1150] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.2500 1 Ca Ca1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001962140	Er2HfSc	data_[Er6Hf3Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2535] _cell_length_b [3.2535] _cell_length_c [35.0067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er2HfSc] _chemical_formula_sum '[Er6 Hf3 Sc3]' _cell_volume [320.9024] _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 [ Er Er0 6 0.0000 0.0000 0.0894 1 Hf Hf1 3 0.0000 0.0000 0.0000 1 Sc Sc2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm003631827	ErMgSb2	data_[Er2Mg2Sb4] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3796] _cell_length_b [4.3796] _cell_length_c [10.6998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ErMgSb2] _chemical_formula_sum '[Er2 Mg2 Sb4]' _cell_volume [205.2308] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.5000 0.2842 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.0000 0.5000 0.8155 1 ]
OQMD	741932	LuBW2	data_[Lu4B4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3009] _cell_length_b [6.3009] _cell_length_c [6.3009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuBW2] _chemical_formula_sum '[Lu4 B4 W8]' _cell_volume [250.1494] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.2500 0.2500 0.7500 1 B B1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 W W3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm006011321	Rb10Hg4Au	data_[Rb30Hg12Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.1874] _cell_length_b [6.1874] _cell_length_c [76.5253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb10Hg4Au] _chemical_formula_sum '[Rb30 Hg12 Au3]' _cell_volume [2537.1974] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0000 0.0000 0.0467 1 Rb Rb1 6 0.0000 0.0000 0.2515 1 Rb Rb2 6 0.0000 0.0000 0.3473 1 Rb Rb3 6 0.0000 0.0000 0.4485 1 Rb Rb4 6 0.0000 0.0000 0.8500 1 Hg Hg5 6 0.0000 0.0000 0.2007 1 Hg Hg6 6 0.0000 0.0000 0.3980 1 Au Au7 3 0.0000 0.0000 0.0000 1 ]
OQMD	1504245	YEr2Fe7Co2	data_[Y3Er6Fe21Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0173] _cell_length_b [5.0173] _cell_length_c [24.2225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YEr2Fe7Co2] _chemical_formula_sum '[Y3 Er6 Fe21 Co6]' _cell_volume [528.0761] _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 [ Y Y0 3 0.0000 0.0000 0.0000 1 Er Er1 6 0.0000 0.0000 0.1422 1 Fe Fe2 18 0.0004 0.5002 0.0820 1 Fe Fe3 3 -0.0000 -0.0000 0.5000 1 Co Co4 6 0.0000 0.0000 0.3326 1 ]
ALEX_PBE	agm005032925	BaThCdSb3	data_[Ba2Th2Cd2Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.5772] _cell_length_b [4.6571] _cell_length_c [10.2454] _cell_angle_alpha [90.0000] _cell_angle_beta [95.4355] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaThCdSb3] _chemical_formula_sum '[Ba2 Th2 Cd2 Sb6]' _cell_volume [407.4133] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3276 0.7500 0.8007 1 Th Th1 2 0.2006 0.2500 0.3872 1 Cd Cd2 2 0.0625 0.7500 0.0930 1 Sb Sb3 2 0.0523 0.2500 0.6578 1 Sb Sb4 2 0.2623 0.2500 0.0759 1 Sb Sb5 2 0.4618 0.7500 0.3912 1 ]
ALEX_PBE	agm002833158	SrSnGe2	data_[Sr4Sn4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.0624] _cell_length_b [8.0624] _cell_length_c [6.7526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrSnGe2] _chemical_formula_sum '[Sr4 Sn4 Ge8]' _cell_volume [438.9398] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 Ge Ge2 8 0.2055 0.2500 0.6250 1 ]
ALEX_PBE	agm001380933	LiCeZrRh	data_[Li4Ce4Zr4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8502] _cell_length_b [6.8502] _cell_length_c [6.8502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCeZrRh] _chemical_formula_sum '[Li4 Ce4 Zr4 Rh4]' _cell_volume [321.4490] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Ce Ce1 4 0.2500 0.2500 0.2500 1 Zr Zr2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001174521	ErNpRe4	data_[Er4Np4Re16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Np 1.3600 1.7500 1.0000 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6430] _cell_length_b [7.6430] _cell_length_c [7.6430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErNpRe4] _chemical_formula_sum '[Er4 Np4 Re16]' _cell_volume [446.4740] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1 Np Np1 4 0.2500 0.2500 0.7500 1 Re Re2 16 0.1252 0.3748 0.3748 1 ]
ALEX_PBE	agm003668105	Tb4ThSc7	data_[Tb8Th2Sc14] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4676] _cell_length_b [5.6343] _cell_length_c [11.9559] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0746] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb4ThSc7] _chemical_formula_sum '[Tb8 Th2 Sc14]' _cell_volume [687.8355] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0623 0.5000 0.3359 1 Tb Tb1 4 0.1430 0.0000 0.7769 1 Th Th2 2 0.0000 0.0000 0.0000 1 Sc Sc3 4 0.1344 0.0000 0.5043 1 Sc Sc4 4 0.2081 0.5000 0.9222 1 Sc Sc5 4 0.2476 0.5000 0.6795 1 Sc Sc6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005594034	Ac3(PmNd3)2	data_[Ac9Pm6Nd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7753] _cell_length_b [3.7753] _cell_length_c [100.5432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac3(PmNd3)2] _chemical_formula_sum '[Ac9 Pm6 Nd18]' _cell_volume [1241.0400] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.2713 1 Ac Ac1 3 0.0000 0.0000 0.0000 1 Pm Pm2 6 0.0000 0.0000 0.4558 1 Nd Nd3 6 0.0000 0.0000 0.0931 1 Nd Nd4 6 0.0000 0.0000 0.1815 1 Nd Nd5 6 0.0000 0.0000 0.3643 1 ]
ALEX_PBE	agm005079754	LiAsWO6	data_[Li2As2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.0701] _cell_length_b [5.0701] _cell_length_c [9.5831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [LiAsWO6] _chemical_formula_sum '[Li2 As2 W2 O12]' _cell_volume [213.3394] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 As As1 2 0.3333 0.6667 0.2500 1 W W2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0131 0.3784 0.1405 1 ]
ALEX_PBE	agm002699643	Mg2AgI	data_[Mg8Ag4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4147] _cell_length_b [7.4147] _cell_length_c [7.4147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2AgI] _chemical_formula_sum '[Mg8 Ag4 I4]' _cell_volume [407.6400] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002896770	BiTe2Pb	data_[Bi4Te8Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4762] _cell_length_b [6.4762] _cell_length_c [17.1681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BiTe2Pb] _chemical_formula_sum '[Bi4 Te8 Pb4]' _cell_volume [720.0408] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 4 0.0000 0.0000 0.0000 1 Te Te1 8 0.2367 0.2500 0.1250 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm002174420	Ba2ErBiO6	data_[Ba8Er4Bi4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5608] _cell_length_b [8.5608] _cell_length_c [8.5608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2ErBiO6] _chemical_formula_sum '[Ba8 Er4 Bi4 O24]' _cell_volume [627.3939] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2459 1 ]
ALEX_PBE	agm005176722	CsRb2MgI5	data_[Cs4Rb8Mg4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [10.1955] _cell_length_b [10.1955] _cell_length_c [16.6966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CsRb2MgI5] _chemical_formula_sum '[Cs4 Rb8 Mg4 I20]' _cell_volume [1735.5910] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.2500 1 Rb Rb1 8 0.1592 0.3408 0.0000 1 Mg Mg2 4 0.0000 0.5000 0.2500 1 I I3 16 0.1479 0.3521 0.3522 1 I I4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004956807	Ag2PdAuF6	data_[Ag4Pd2Au2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3905] _cell_length_b [8.7927] _cell_length_c [5.2260] _cell_angle_alpha [90.0000] _cell_angle_beta [113.2162] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag2PdAuF6] _chemical_formula_sum '[Ag4 Pd2 Au2 F12]' _cell_volume [312.0963] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.1711 0.0000 1 Pd Pd1 2 0.0000 0.5000 0.5000 1 Au Au2 2 0.0000 0.0000 0.5000 1 F F3 8 0.1622 0.3379 0.7543 1 F F4 4 0.2057 0.5000 0.2852 1 ]
ALEX_PBE	agm004779057	Ce2TlNiS4	data_[Ce8Tl4Ni4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9969] _cell_length_b [14.0173] _cell_length_c [13.6025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ce2TlNiS4] _chemical_formula_sum '[Ce8 Tl4 Ni4 S16]' _cell_volume [762.0925] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.0000 0.3651 0.0605 1 Tl Tl1 4 0.0000 0.1007 0.2500 1 Ni Ni2 4 0.0000 0.1662 0.7500 1 S S3 8 0.0000 0.2609 0.6155 1 S S4 4 0.0000 0.0000 0.0000 1 S S5 4 0.0000 0.4203 0.2500 1 ]
ALEX_PBE	agm005461436	Cr2Pt	data_[Cr8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.2484] _cell_length_b [4.5739] _cell_length_c [4.1501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cr2Pt] _chemical_formula_sum '[Cr8 Pt4]' _cell_volume [156.5755] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 8 0.1779 0.3316 0.7500 1 Pt Pt1 4 0.0000 0.1812 0.2500 1 ]
ALEX_PBE	agm003552302	LaHo3Er4	data_[La2Ho6Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.2683] _cell_length_b [7.2532] _cell_length_c [6.2508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [LaHo3Er4] _chemical_formula_sum '[La2 Ho6 Er8]' _cell_volume [510.8864] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.6258 0.6444 1 Ho Ho1 4 0.2490 0.6273 0.9819 1 Ho Ho2 2 0.0000 0.3718 0.1474 1 Er Er3 4 0.2474 0.1233 0.9820 1 Er Er4 2 0.0000 0.1237 0.6477 1 Er Er5 2 0.0000 0.8786 0.1481 1 ]
ALEX_PBE	agm004809739	LaEr(TmHg2)2	data_[La3Er3Tm6Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2638] _cell_length_b [5.2638] _cell_length_c [26.2901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaEr(TmHg2)2] _chemical_formula_sum '[La3 Er3 Tm6 Hg12]' _cell_volume [630.8519] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Er Er1 3 -0.0000 -0.0000 0.5000 1 Tm Tm2 6 0.0000 0.0000 0.2479 1 Hg Hg3 6 0.0000 0.0000 0.1279 1 Hg Hg4 6 0.0000 0.0000 0.3807 1 ]
ALEX_PBE	agm005688361	Y3(UC2)2	data_[Y6U4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 U 1.3800 1.7500 0.9913 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8258] _cell_length_b [3.6778] _cell_length_c [9.4026] _cell_angle_alpha [90.0000] _cell_angle_beta [127.4243] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y3(UC2)2] _chemical_formula_sum '[Y6 U4 C8]' _cell_volume [324.7641] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1295 0.5000 0.2997 1 Y Y1 2 0.0000 0.0000 0.5000 1 U U2 4 0.2249 0.5000 0.8860 1 C C3 4 0.0681 0.0000 0.8037 1 C C4 4 0.1987 0.5000 0.6270 1 ]
OQMD	1565363	LaGe2RhAu	data_[La2Ge4Rh2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3942] _cell_length_b [4.3942] _cell_length_c [10.3986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LaGe2RhAu] _chemical_formula_sum '[La2 Ge4 Rh2 Au2]' _cell_volume [200.7915] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.7500 1 Ge Ge1 4 0.0000 0.5000 0.1283 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 Au Au3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005021151	CeZnGa2Cu	data_[Ce2Zn2Ga4Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2320] _cell_length_b [4.2320] _cell_length_c [10.2957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CeZnGa2Cu] _chemical_formula_sum '[Ce2 Zn2 Ga4 Cu2]' _cell_volume [184.3940] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Zn Zn1 2 0.0000 0.5000 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.3801 1 Cu Cu3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE	agm004568138	Li2Ag2AsAu4	data_[Li4Ag4As2Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.4931] _cell_length_b [6.4931] _cell_length_c [7.9197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2Ag2AsAu4] _chemical_formula_sum '[Li4 Ag4 As2 Au8]' _cell_volume [333.8965] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.3008 1 Ag Ag1 4 0.0000 0.5000 0.2500 1 As As2 2 0.0000 0.0000 0.0000 1 Au Au3 8 0.2238 0.2238 0.5000 1 ]
ALEX_PBE	agm002896261	HfTcPb2	data_[Hf4Tc4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.8991] _cell_length_b [7.8991] _cell_length_c [6.0224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfTcPb2] _chemical_formula_sum '[Hf4 Tc4 Pb8]' _cell_volume [375.7729] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 4 0.0000 0.0000 0.5000 1 Pb Pb2 8 0.2267 0.2500 0.6250 1 ]
ALEX_PBE	agm003154431	Sb4C23	data_[Sb8C46] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.5785] _cell_length_b [7.5785] _cell_length_c [7.5785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Sb4C23] _chemical_formula_sum '[Sb8 C46]' _cell_volume [435.2656] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 6 0.0000 0.2500 0.5000 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 C C2 24 0.0000 0.2874 0.1927 1 C C3 16 0.1872 0.1872 0.1872 1 C C4 6 0.0000 0.5000 0.2500 1 ]
OQMD	1126091	CdB2Pt	data_[Cd4B8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0397] _cell_length_b [6.0397] _cell_length_c [6.0397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdB2Pt] _chemical_formula_sum '[Cd4 B8 Pt4]' _cell_volume [220.3143] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.5000 1 B B1 4 0.0000 0.0000 0.0000 1 B B2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm002598881	MnSi3Sb	data_[Mn1Si3Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5355] _cell_length_b [4.5355] _cell_length_c [4.5355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnSi3Sb] _chemical_formula_sum '[Mn1 Si3 Sb1]' _cell_volume [93.3000] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1 Si Si1 3 0.0000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm003195104	Ta4Ru	data_[Ta8Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.2169] _cell_length_b [7.2169] _cell_length_c [3.1989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ta4Ru] _chemical_formula_sum '[Ta8 Ru2]' _cell_volume [166.6102] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.0965 0.7048 0.5000 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004016539	SrCoPt	data_[Sr2Co2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4856] _cell_length_b [3.4856] _cell_length_c [10.5301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrCoPt] _chemical_formula_sum '[Sr2 Co2 Pt2]' _cell_volume [127.9355] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.6712 1 Co Co1 2 0.0000 0.0000 0.9452 1 Pt Pt2 2 0.0000 0.0000 0.3836 1 ]
ALEX_PBE	agm003981117	KCoAg2	data_[K2Co2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.4563] _cell_length_b [8.7031] _cell_length_c [2.8444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [KCoAg2] _chemical_formula_sum '[K2 Co2 Ag4]' _cell_volume [159.8245] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE	agm004147369	CoSiSb2	data_[Co1Si1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2038] _cell_length_b [3.2038] _cell_length_c [7.3699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoSiSb2] _chemical_formula_sum '[Co1 Si1 Sb2]' _cell_volume [75.6450] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.5000 0.5000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.2859 1 ]
ALEX_SCAN	agm004237004	CuOs2Au	data_[Cu1Os2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7679] _cell_length_b [2.7679] _cell_length_c [7.4209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CuOs2Au] _chemical_formula_sum '[Cu1 Os2 Au1]' _cell_volume [56.8539] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.5000 0.5000 0.7583 1 Os Os1 1 0.0000 0.0000 0.0022 1 Os Os2 1 0.5000 0.5000 0.2276 1 Au Au3 1 0.0000 0.0000 0.5119 1 ]
ALEX_PBE	agm004549585	Ca2Ac(ZnSn)2	data_[Ca6Ac3Zn6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7158] _cell_length_b [4.7158] _cell_length_c [30.7292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2Ac(ZnSn)2] _chemical_formula_sum '[Ca6 Ac3 Zn6 Sn6]' _cell_volume [591.8289] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.1314 1 Ac Ac1 3 0.0000 0.0000 0.0000 1 Zn Zn2 6 0.0000 0.0000 0.3972 1 Sn Sn3 6 0.0000 0.0000 0.2531 1 ]
ALEX_SCAN	agm002688529	KLaFe2	data_[K4La4Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1224] _cell_length_b [7.1224] _cell_length_c [7.1224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KLaFe2] _chemical_formula_sum '[K4 La4 Fe8]' _cell_volume [361.3023] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 La La1 4 0.0000 0.0000 0.5000 1 Fe Fe2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm003760655

NaPaCl5

data_[Na4Pa4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pa 1.5000 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.8235] _cell_length_b [8.5563] _cell_length_c [10.5835] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0359] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NaPaCl5] _chemical_formula_sum '[Na4 Pa4 Cl20]' _cell_volume [953.6818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.4948 0.7500 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.0510 0.2915 0.4698 1 Cl Cl3 8 0.2409 0.0653 0.1384 1 Cl Cl4 4 0.0000 0.0983 0.7500 1 ]

ALEX_PBE

agm004113935

BaCo2Mo

data_[Ba2Co4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9451] _cell_length_b [5.1252] _cell_length_c [9.8186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BaCo2Mo] _chemical_formula_sum '[Ba2 Co4 Mo2]' _cell_volume [148.2062] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.2536 1 Co Co1 2 0.0000 0.0000 0.0452 1 Co Co2 2 0.0000 0.5000 0.7451 1 Mo Mo3 2 0.0000 0.0000 0.4560 1 ]

ALEX_PBE

agm005779952

Ca3MgCd

data_[Ca12Mg4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5020] _cell_length_b [21.1779] _cell_length_c [5.4959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ca3MgCd] _chemical_formula_sum '[Ca12 Mg4 Cd4]' _cell_volume [640.3955] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0668 0.2500 1 Ca Ca1 4 0.0000 0.2500 0.2500 1 Ca Ca2 4 0.0000 0.4342 0.2500 1 Mg Mg3 4 0.0000 0.3435 0.7500 1 Cd Cd4 4 0.0000 0.1568 0.7500 1 ]

ALEX_SCAN

agm004141701

BeCoHg2

data_[Be2Co2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7558] _cell_length_b [3.7558] _cell_length_c [8.4292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeCoHg2] _chemical_formula_sum '[Be2 Co2 Hg4]' _cell_volume [118.9019] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.0000 0.5000 0.2500 1 Hg Hg2 2 0.0000 0.0000 0.5000 1 Hg Hg3 2 0.0000 0.5000 0.7500 1 ]

ALEX_SCAN

agm002331987

Ho2Cd

data_[Ho8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7084] _cell_length_b [5.1040] _cell_length_c [9.1946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ho2Cd] _chemical_formula_sum '[Ho8 Cd4]' _cell_volume [314.8185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0180 0.2500 0.7949 1 Ho Ho1 4 0.1811 0.2500 0.4269 1 Cd Cd2 4 0.2258 0.2500 0.1002 1 ]

OQMD

463933

TmOsPd2

data_[Tm4Os4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Os 2.2000 1.3000 0.6730 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4845] _cell_length_b [6.4845] _cell_length_c [6.4845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmOsPd2] _chemical_formula_sum '[Tm4 Os4 Pd8]' _cell_volume [272.6628] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Pd Pd1 8 0.2500 0.2500 0.2500 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001078296

Nb4V2H

data_[Nb8V4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8053] _cell_length_b [3.8053] _cell_length_c [14.9842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nb4V2H] _chemical_formula_sum '[Nb8 V4 H2]' _cell_volume [216.9741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.1810 1 Nb Nb1 4 0.0000 0.5000 0.0000 1 V V2 4 0.0000 0.0000 0.3597 1 H H3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005812521

Ni14MoRh

data_[Ni28Mo2Rh2] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [8.2375] _cell_length_b [5.0833] _cell_length_c [8.7619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ni14MoRh] _chemical_formula_sum '[Ni28 Mo2 Rh2]' _cell_volume [366.8885] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2552 0.2485 0.6261 1 Ni Ni1 4 0.0000 0.2497 0.2914 1 Ni Ni2 4 0.2515 0.0000 0.3751 1 Ni Ni3 4 0.2544 0.0000 0.8739 1 Ni Ni4 4 0.5000 0.2497 0.4573 1 Ni Ni5 2 0.5000 0.0000 0.2079 1 Ni Ni6 2 0.5000 0.0000 0.7074 1 Mo Mo7 2 0.0000 0.0000 0.5425 1 Rh Rh8 2 0.0000 0.0000 0.0422 1 ]

ALEX_PBE

agm003576479

Mg(PdAu2)3

data_[Mg4Pd12Au24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [7.9120] _cell_length_b [16.5402] _cell_length_c [5.4219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Mg(PdAu2)3] _chemical_formula_sum '[Mg4 Pd12 Au24]' _cell_volume [709.5384] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3404 0.0367 1 Pd Pd1 8 0.1792 0.6196 0.9845 1 Pd Pd2 4 0.0000 0.0877 0.1575 1 Au Au3 8 0.1893 0.2214 0.3348 1 Au Au4 8 0.1942 0.0490 0.5537 1 Au Au5 4 0.0000 0.1884 0.7648 1 Au Au6 4 0.0000 0.4881 0.7804 1 ]

ALEX_PBE

agm006125298

Li(PbBr2)6

data_[Li3Pb18Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.8466] _cell_length_b [12.8466] _cell_length_c [14.4215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li(PbBr2)6] _chemical_formula_sum '[Li3 Pb18 Br36]' _cell_volume [2061.2017] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 Pb Pb1 18 0.0448 0.2698 0.6922 1 Br Br2 18 0.0255 0.1952 0.8947 1 Br Br3 18 0.0330 0.1939 0.3846 1 ]

ALEX_PBE

agm005737528

Tb6PmCd2

data_[Tb12Pm2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6750] _cell_length_b [3.7626] _cell_length_c [11.9535] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3971] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb6PmCd2] _chemical_formula_sum '[Tb12 Pm2 Cd4]' _cell_volume [540.9416] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0153 0.0000 0.3409 1 Tb Tb1 4 0.1850 0.5000 0.8760 1 Tb Tb2 4 0.1877 0.5000 0.5835 1 Pm Pm3 2 0.0000 0.0000 0.0000 1 Cd Cd4 4 0.1485 0.5000 0.2132 1 ]

ALEX_PBE

agm006111995

Nd6TlHg5

data_[Nd12Tl2Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4262] _cell_length_b [16.3111] _cell_length_c [7.7428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nd6TlHg5] _chemical_formula_sum '[Nd12 Tl2 Hg10]' _cell_volume [685.2989] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0000 0.1680 0.2514 1 Nd Nd1 4 0.0000 0.5000 0.2534 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.3333 0.5000 1 Hg Hg4 4 0.0000 0.3340 0.0000 1 Hg Hg5 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005719151

Dy3YHo

data_[Dy6Y2Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2688] _cell_length_b [6.6982] _cell_length_c [9.1831] _cell_angle_alpha [72.2969] _cell_angle_beta [89.9870] _cell_angle_gamma [62.1522] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Dy3YHo] _chemical_formula_sum '[Dy6 Y2 Ho2]' _cell_volume [320.1601] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0669 0.6985 0.5503 1 Y Y1 2 0.1346 0.8996 0.8492 1 Dy Dy2 2 0.2677 0.2995 0.9499 1 Dy Dy3 2 0.3321 0.4993 0.2508 1 Ho Ho4 2 0.4653 0.8994 0.3509 1 ]

ALEX_PBE

agm001152265

Pa2InP

data_[Pa2In1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3564] _cell_length_b [3.3564] _cell_length_c [8.0470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pa2InP] _chemical_formula_sum '[Pa2 In1 P1]' _cell_volume [90.6521] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.2074 1 In In1 1 0.5000 0.5000 0.5000 1 P P2 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm004550985

SmMg2(AgHg)2

data_[Sm3Mg6Ag6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7689] _cell_length_b [4.7689] _cell_length_c [23.6897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmMg2(AgHg)2] _chemical_formula_sum '[Sm3 Mg6 Ag6 Hg6]' _cell_volume [466.5768] _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 [ Sm Sm0 3 0.0000 0.0000 0.0000 1 Mg Mg1 6 0.0000 0.0000 0.1401 1 Ag Ag2 6 0.0000 0.0000 0.4384 1 Hg Hg3 6 0.0000 0.0000 0.2678 1 ]

ALEX_PBE

agm001727331

TaNbN2O

data_[Ta1Nb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 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 [4.0736] _cell_length_b [4.0736] _cell_length_c [3.8480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaNbN2O] _chemical_formula_sum '[Ta1 Nb1 N2 O1]' _cell_volume [63.8550] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Nb Nb1 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

agm003432100

Ce2NiSe3

data_[Ce4Ni2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9554] _cell_length_b [4.5686] _cell_length_c [15.5417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce2NiSe3] _chemical_formula_sum '[Ce4 Ni2 Se6]' _cell_volume [280.8459] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3620 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.1675 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm001545346

NaTiSbO2

data_[Na1Ti1Sb1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1701] _cell_length_b [4.1701] _cell_length_c [5.6900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaTiSbO2] _chemical_formula_sum '[Na1 Ti1 Sb1 O2]' _cell_volume [98.9487] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 O O3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm002805813

TcTeC2

data_[Tc4Te4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.1294] _cell_length_b [5.1294] _cell_length_c [9.6421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TcTeC2] _chemical_formula_sum '[Tc4 Te4 C8]' _cell_volume [253.6944] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.5000 1 Te Te1 4 0.0000 0.0000 0.0000 1 C C2 8 0.1727 0.2500 0.6250 1 ]

ALEX_PBE

agm003708121

TmAlS3

data_[Tm4Al4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [3.8337] _cell_length_b [22.5261] _cell_length_c [6.3208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [TmAlS3] _chemical_formula_sum '[Tm4 Al4 S12]' _cell_volume [545.8510] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.3236 0.7214 1 Al Al1 4 0.2500 0.1284 0.6521 1 S S2 4 0.2500 0.1246 0.0042 1 S S3 4 0.2500 0.2203 0.4887 1 S S4 4 0.2500 0.4135 0.0128 1 ]

ALEX_PBE

agm001207419

HoGe2Pb

data_[Ho1Ge2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6882] _cell_length_b [4.6882] _cell_length_c [4.2018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoGe2Pb] _chemical_formula_sum '[Ho1 Ge2 Pb1]' _cell_volume [92.3532] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.5000 0.5000 0.5000 1 Ge Ge1 2 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004324331

Li2MgRu

data_[Li2Mg1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.6012] _cell_length_b [4.4186] _cell_length_c [5.5266] _cell_angle_alpha [90.0000] _cell_angle_beta [102.0740] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Li2MgRu] _chemical_formula_sum '[Li2 Mg1 Ru1]' _cell_volume [62.1157] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.8069 0.5000 0.2301 1 Li Li1 1 0.9455 0.0000 0.9939 1 Mg Mg2 1 0.5522 0.0000 0.5294 1 Ru Ru3 1 0.1954 0.5000 0.7467 1 ]

ALEX_PBE

agm003628454

PrSn2Pd

data_[Pr4Sn8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4832] _cell_length_b [4.6731] _cell_length_c [11.4437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PrSn2Pd] _chemical_formula_sum '[Pr4 Sn8 Pd4]' _cell_volume [400.1867] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1988 0.7500 0.3600 1 Sn Sn1 4 0.1147 0.7500 0.6489 1 Sn Sn2 4 0.1671 0.7500 0.0627 1 Pd Pd3 4 0.0153 0.2500 0.1395 1 ]

QE_TB

JQE-811277

GeTe

data_[Ge2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.1765] _cell_length_b [4.7641] _cell_length_c [6.1634] _cell_angle_alpha [73.9894] _cell_angle_beta [74.0573] _cell_angle_gamma [77.6908] _symmetry_Int_Tables_number [2] _chemical_formula_structural [GeTe] _chemical_formula_sum '[Ge2 Te2]' _cell_volume [112.0833] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 2 0.4036 0.4152 0.7390 1 Te Te1 2 0.2230 0.2012 0.2517 1 ]

ALEX_PBE

agm006187683

Er4Al

data_[Er4Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5007] _cell_length_b [5.5007] _cell_length_c [5.5007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Er4Al] _chemical_formula_sum '[Er4 Al1]' _cell_volume [166.4362] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.0000 0.5000 1 Er Er1 1 0.5000 0.5000 0.5000 1 Al Al2 1 0.0000 0.0000 0.0000 1 ]

OQMD

805838

ZrInFeRe

data_[Zr4In4Fe4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4925] _cell_length_b [6.4925] _cell_length_c [6.4925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrInFeRe] _chemical_formula_sum '[Zr4 In4 Fe4 Re4]' _cell_volume [273.6798] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 In In1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Re Re3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm004761105

CaAg2PO4

data_[Ca2Ag4P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [4.7399] _cell_length_b [4.7399] _cell_length_c [11.3553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [CaAg2PO4] _chemical_formula_sum '[Ca2 Ag4 P2 O8]' _cell_volume [255.1124] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.5000 0.2500 1 P P2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1913 0.8087 0.4162 1 ]

ALEX_PBE

agm006091973

HoAg5Cl8

data_[Ho2Ag10Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.9474] _cell_length_b [8.9474] _cell_length_c [8.2510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [HoAg5Cl8] _chemical_formula_sum '[Ho2 Ag10 Cl16]' _cell_volume [660.5459] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Ag Ag1 8 0.1559 0.7530 0.4196 1 Ag Ag2 2 0.0000 0.5000 0.7500 1 Cl Cl3 8 0.0164 0.8001 0.6992 1 Cl Cl4 8 0.0280 0.7201 0.0986 1 ]

ALEX_PBE

agm005724924

LaEr2Co

data_[La4Er8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9478] _cell_length_b [9.4679] _cell_length_c [6.4028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LaEr2Co] _chemical_formula_sum '[La4 Er8 Co4]' _cell_volume [421.1813] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0576 0.2500 0.6346 1 Er Er1 8 0.1677 0.0691 0.1728 1 Co Co2 4 0.1241 0.7500 0.9463 1 ]

ALEX_PBE

agm001474476

Y2RhWF

data_[Y2Rh1W1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6152] _cell_length_b [5.6152] _cell_length_c [4.0400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2RhWF] _chemical_formula_sum '[Y2 Rh1 W1 F1]' _cell_volume [127.3836] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004188885

Ca2ZrSi

data_[Ca6Zr3Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4072] _cell_length_b [3.4072] _cell_length_c [31.6196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2ZrSi] _chemical_formula_sum '[Ca6 Zr3 Si3]' _cell_volume [317.8919] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.2390 1 Zr Zr1 3 0.0000 0.0000 0.0000 1 Si Si2 3 -0.0000 -0.0000 0.5000 1 ]

OQMD

701324

LiFeNiBi

data_[Li4Fe4Ni4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0989] _cell_length_b [6.0989] _cell_length_c [6.0989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiFeNiBi] _chemical_formula_sum '[Li4 Fe4 Ni4 Bi4]' _cell_volume [226.8556] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 4 0.2500 0.2500 0.7500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 Bi Bi3 4 0.0000 0.0000 0.0000 1 ]

MP

mp-1096195

Sc2TlV

data_[Sc4Tl2V2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.1511] _cell_length_b [12.5600] _cell_length_c [17.5079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sc2TlV] _chemical_formula_sum '[Sc4 Tl2 V2]' _cell_volume [2452.1242] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2339 0.0000 0.0000 1 Tl Tl1 2 0.0000 0.5000 0.5000 1 V V2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001602344

BeCdPt2Au

data_[Be1Cd1Pt2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0283] _cell_length_b [5.0283] _cell_length_c [4.9896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeCdPt2Au] _chemical_formula_sum '[Be1 Cd1 Pt2 Au1]' _cell_volume [126.1560] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004520069

Dy2MnAl4Pt3

data_[Dy2Mn1Al4Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0997] _cell_length_b [4.0997] _cell_length_c [10.9222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Dy2MnAl4Pt3] _chemical_formula_sum '[Dy2 Mn1 Al4 Pt3]' _cell_volume [183.5709] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.5000 0.2473 1 Mn Mn1 1 0.5000 0.5000 0.0000 1 Al Al2 2 0.0000 0.5000 0.8655 1 Al Al3 1 0.0000 0.0000 0.5000 1 Al Al4 1 0.5000 0.5000 0.5000 1 Pt Pt5 2 0.0000 0.5000 0.6373 1 Pt Pt6 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003393014

Ac(SmY)2

data_[Ac8Sm16Y16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [3.6229] _cell_length_b [17.5332] _cell_length_c [23.7057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Ac(SmY)2] _chemical_formula_sum '[Ac8 Sm16 Y16]' _cell_volume [1505.7917] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.0000 0.0000 0.5000 1 Sm Sm1 16 0.0000 0.1719 0.0000 1 Y Y2 16 0.1250 0.1250 0.6250 1 ]

ALEX_PBE

agm004852123

LiMg2GeSe4

data_[Li2Mg4Ge2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [8.4888] _cell_length_b [7.3059] _cell_length_c [6.8232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [LiMg2GeSe4] _chemical_formula_sum '[Li2 Mg4 Ge2 Se8]' _cell_volume [423.1598] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1578 0.9982 1 Mg Mg1 4 0.2476 0.3305 0.4984 1 Ge Ge2 2 0.0000 0.8240 0.4981 1 Se Se3 4 0.2454 0.3312 0.8798 1 Se Se4 2 0.0000 0.1547 0.3745 1 Se Se5 2 0.0000 0.8299 0.8727 1 ]

OQMD

1116063

Re2NiW

data_[Re8Ni4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1288] _cell_length_b [6.1288] _cell_length_c [6.1288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Re2NiW] _chemical_formula_sum '[Re8 Ni4 W4]' _cell_volume [230.2129] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 4 0.0000 0.0000 0.5000 1 Re Re1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 W W3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005813028

PrUS4

data_[Pr1U1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6169] _cell_length_b [4.6169] _cell_length_c [6.6586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrUS4] _chemical_formula_sum '[Pr1 U1 S4]' _cell_volume [141.9350] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.0000 1 U U1 1 0.5000 0.5000 0.5000 1 S S2 4 0.0000 0.5000 0.2680 1 ]

ALEX_PBE

agm005557751

Pr3(HoIn)2

data_[Pr6Ho4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0001] _cell_length_b [24.2476] _cell_length_c [3.5452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr3(HoIn)2] _chemical_formula_sum '[Pr6 Ho4 In4]' _cell_volume [429.8221] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.1426 0.5000 1 Pr Pr1 2 0.0000 0.0000 0.5000 1 Ho Ho2 4 0.0000 0.2875 0.0000 1 In In3 4 0.0000 0.4282 0.0000 1 ]

ALEX_PBE

agm002164140

Th3(NbN3)2

data_[Th6Nb4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8509] _cell_length_b [5.8077] _cell_length_c [10.0656] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0650] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th3(NbN3)2] _chemical_formula_sum '[Th6 Nb4 N12]' _cell_volume [328.6718] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.1529 0.0000 0.8587 1 Th Th1 2 0.0000 0.0000 0.5000 1 Nb Nb2 4 0.0869 0.5000 0.6873 1 N N3 8 0.1674 0.2521 0.3268 1 N N4 4 0.2403 0.5000 0.9061 1 ]

ALEX_PBE

agm004767057

Na2NbWN4

data_[Na4Nb2W2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.2348] _cell_length_b [5.2348] _cell_length_c [9.3101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Na2NbWN4] _chemical_formula_sum '[Na4 Nb2 W2 N8]' _cell_volume [255.1258] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.5000 1 Na Na1 2 0.0000 0.5000 0.2500 1 Nb Nb2 2 0.0000 0.5000 0.7500 1 W W3 2 0.0000 0.0000 0.0000 1 N N4 8 0.1592 0.7557 0.8788 1 ]

ALEX_SCAN

agm002243445

Lu2SnI2

data_[Lu6Sn3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2164] _cell_length_b [4.2164] _cell_length_c [31.6384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Lu2SnI2] _chemical_formula_sum '[Lu6 Sn3 I6]' _cell_volume [487.1194] _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 [ Lu Lu0 6 0.0000 0.0000 0.3853 1 Sn Sn1 3 0.0000 0.0000 0.0000 1 I I2 6 0.0000 0.0000 0.2220 1 ]

ALEX_PBE

agm004796616

LaDy2TmCd4

data_[La3Dy6Tm3Cd12] 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 Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3378] _cell_length_b [5.3378] _cell_length_c [26.3333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaDy2TmCd4] _chemical_formula_sum '[La3 Dy6 Tm3 Cd12]' _cell_volume [649.7829] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Dy Dy1 6 0.0000 0.0000 0.2484 1 Tm Tm2 3 -0.0000 -0.0000 0.5000 1 Cd Cd3 6 0.0000 0.0000 0.1274 1 Cd Cd4 6 0.0000 0.0000 0.3788 1 ]

ALEX_PBE

agm004645166

Na3Sr(NpTe3)2

data_[Na6Sr2Np4Te12] 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 Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8872] _cell_length_b [13.6702] _cell_length_c [7.9471] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5078] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Sr(NpTe3)2] _chemical_formula_sum '[Na6 Sr2 Np4 Te12]' _cell_volume [807.6618] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1611 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Sr Sr2 2 0.0000 0.0000 0.0000 1 Np Np3 4 0.0000 0.3327 0.0000 1 Te Te4 8 0.2436 0.3231 0.7641 1 Te Te5 4 0.2258 0.5000 0.2370 1 ]

ALEX_PBE

agm001364987

PmHoGaTc

data_[Pm4Ho4Ga4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0790] _cell_length_b [7.0790] _cell_length_c [7.0790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmHoGaTc] _chemical_formula_sum '[Pm4 Ho4 Ga4 Tc4]' _cell_volume [354.7445] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.7500 1 Ho Ho1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 Tc Tc3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005532719

Ca3B11

data_[Ca6B22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.8699] _cell_length_b [14.3620] _cell_length_c [3.2254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ca3B11] _chemical_formula_sum '[Ca6 B22]' _cell_volume [271.9164] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2598 0.9862 1 Ca Ca1 2 0.0000 0.5000 0.0114 1 B B2 8 0.1558 0.8879 0.4651 1 B B3 8 0.1959 0.3877 0.4786 1 B B4 4 0.1638 0.0000 0.0809 1 B B5 2 0.0000 0.0000 0.5799 1 ]

ALEX_PBE

agm001254570

Zn5(H4Rh)3

data_[Zn40H96Rh24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [10.9773] _cell_length_b [10.9773] _cell_length_c [10.9773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Zn5(H4Rh)3] _chemical_formula_sum '[Zn40 H96 Rh24]' _cell_volume [1322.7604] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 24 0.0000 0.2500 0.3750 1 Zn Zn1 16 0.0000 0.0000 0.0000 1 H H2 96 0.0286 0.0895 0.6462 1 Rh Rh3 24 0.0000 0.2500 0.1250 1 ]

ALEX_PBE

agm001376175

TbHgRhAu

data_[Tb4Hg4Rh4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8477] _cell_length_b [6.8477] _cell_length_c [6.8477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbHgRhAu] _chemical_formula_sum '[Tb4 Hg4 Rh4 Au4]' _cell_volume [321.1012] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.7500 1 Hg Hg1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004215523

TlZnMo2

data_[Tl1Zn1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8829] _cell_length_b [4.3628] _cell_length_c [5.7076] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8006] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TlZnMo2] _chemical_formula_sum '[Tl1 Zn1 Mo2]' _cell_volume [70.5165] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4118 0.0000 0.5017 1 Zn Zn1 1 0.3130 0.5000 0.7816 1 Mo Mo2 1 0.8039 0.5000 0.2181 1 Mo Mo3 1 0.9713 0.0000 0.9986 1 ]

ALEX_PBE

agm004603546

Nd6TlSe3S2

data_[Nd12Tl2Se6S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5499] _cell_length_b [4.1490] _cell_length_c [8.6400] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0613] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd6TlSe3S2] _chemical_formula_sum '[Nd12 Tl2 Se6 S4]' _cell_volume [645.0387] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0057 0.0000 0.2650 1 Nd Nd1 4 0.1702 0.5000 0.5720 1 Nd Nd2 4 0.1708 0.5000 0.0982 1 Tl Tl3 2 0.0000 0.5000 0.0000 1 Se Se4 4 0.1645 0.0000 0.8300 1 Se Se5 2 0.0000 0.5000 0.5000 1 S S6 4 0.1694 0.0000 0.3358 1 ]

ALEX_PBE

agm005948090

ThAl5Ag2

data_[Th2Al10Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1342] _cell_length_b [7.2923] _cell_length_c [10.3336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ThAl5Ag2] _chemical_formula_sum '[Th2 Al10 Ag4]' _cell_volume [311.5363] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.0000 0.1886 0.3646 1 Al Al2 2 0.0000 0.5000 0.0000 1 Ag Ag3 4 0.0000 0.5000 0.2496 1 ]

ALEX_PBE

agm001520109

Ti2TlSbSe

data_[Ti2Tl1Sb1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2402] _cell_length_b [5.2402] _cell_length_c [5.7733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2TlSbSe] _chemical_formula_sum '[Ti2 Tl1 Sb1 Se1]' _cell_volume [158.5325] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.0000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003444271

Tm4In2C

data_[Tm4In2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1866] _cell_length_b [3.5525] _cell_length_c [8.4060] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0266] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tm4In2C] _chemical_formula_sum '[Tm4 In2 C1]' _cell_volume [175.6784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.1332 0.0000 0.7831 1 Tm Tm1 2 0.3605 0.5000 0.1397 1 In In2 2 0.2556 0.5000 0.4960 1 C C3 1 0.5000 0.0000 0.0000 1 ]

ALEX_PBE

agm001270355

PaSbIr

data_[Pa1Sb1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.4291] _cell_length_b [4.4291] _cell_length_c [3.9989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PaSbIr] _chemical_formula_sum '[Pa1 Sb1 Ir1]' _cell_volume [67.9353] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.7063 1 Sb Sb1 1 0.0000 0.0000 0.2290 1 Ir Ir2 1 0.6667 0.3333 0.0647 1 ]

ALEX_SCAN

agm002631744

AgIrAu2

data_[Ag4Ir4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3621] _cell_length_b [6.3621] _cell_length_c [6.3621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgIrAu2] _chemical_formula_sum '[Ag4 Ir4 Au8]' _cell_volume [257.5097] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.0000 1 Ir Ir1 4 0.0000 0.0000 0.5000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm006013826

LiCe3Se4

data_[Li1Ce3Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.9021] _cell_length_b [5.9021] _cell_length_c [5.9021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiCe3Se4] _chemical_formula_sum '[Li1 Ce3 Se4]' _cell_volume [205.6004] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ce Ce1 3 0.0000 0.5000 0.5000 1 Se Se2 3 0.0000 0.0000 0.5000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]

MP

mp-18439

Ba3AlSb3

data_[Ba24Al8Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [21.3995] _cell_length_b [7.2806] _cell_length_c [14.2714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ba3AlSb3] _chemical_formula_sum '[Ba24 Al8 Sb24]' _cell_volume [2223.5001] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 16 0.1745 0.1954 0.6289 1 Ba Ba1 8 0.0000 0.1856 0.3528 1 Al Al2 8 0.0852 0.0000 0.0000 1 Sb Sb3 16 0.1590 0.2003 0.8801 1 Sb Sb4 8 0.0000 0.2036 0.1017 1 ]

ALEX_PBE

agm005645937

Sr8In3Ag2

data_[Sr16In6Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.6932] _cell_length_b [17.3095] _cell_length_c [5.9726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sr8In3Ag2] _chemical_formula_sum '[Sr16 In6 Ag4]' _cell_volume [1002.1079] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2252 0.1189 0.5000 1 Sr Sr1 4 0.0000 0.1773 0.0000 1 Sr Sr2 4 0.0000 0.3942 0.0000 1 In In3 4 0.1733 0.0000 0.0000 1 In In4 2 0.0000 0.5000 0.5000 1 Ag Ag5 4 0.0000 0.2690 0.5000 1 ]

ALEX_PBE

agm005553301

Pr2Ni2Ge3

data_[Pr8Ni8Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3055] _cell_length_b [18.2803] _cell_length_c [6.8739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pr2Ni2Ge3] _chemical_formula_sum '[Pr8 Ni8 Ge12]' _cell_volume [541.0196] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.3399 0.2500 1 Pr Pr1 4 0.0000 0.4484 0.7500 1 Ni Ni2 8 0.0000 0.1974 0.0560 1 Ge Ge3 8 0.0000 0.0663 0.5621 1 Ge Ge4 4 0.0000 0.2781 0.7500 1 ]

ALEX_PBE

agm001968038

Tb2GdMg

data_[Tb6Gd3Mg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4463] _cell_length_b [3.4463] _cell_length_c [36.8899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2GdMg] _chemical_formula_sum '[Tb6 Gd3 Mg3]' _cell_volume [379.4512] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.0889 1 Gd Gd1 3 -0.0000 -0.0000 0.5000 1 Mg Mg2 3 0.0000 0.0000 0.0000 1 ]

OQMD

348910

Ce3Bi

data_[Ce3Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0644] _cell_length_b [5.0644] _cell_length_c [5.0644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ce3Bi] _chemical_formula_sum '[Ce3 Bi1]' _cell_volume [129.8894] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 ]

OQMD

1516001

V4Co

data_[V24Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [9.0545] _cell_length_b [9.0545] _cell_length_c [4.6654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [V4Co] _chemical_formula_sum '[V24 Co6]' _cell_volume [382.4930] _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 [ V V0 8 0.0360 0.6308 0.5000 1 V V1 8 0.0661 0.7422 0.0000 1 V V2 8 0.1806 0.1806 0.2517 1 Co Co3 4 0.1079 0.8921 0.5000 1 Co Co4 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001338420

SrCaAlSn

data_[Sr4Ca4Al4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7976] _cell_length_b [7.7976] _cell_length_c [7.7976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrCaAlSn] _chemical_formula_sum '[Sr4 Ca4 Al4 Sn4]' _cell_volume [474.1150] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.2500 1 Ca Ca1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001962140

Er2HfSc

data_[Er6Hf3Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2535] _cell_length_b [3.2535] _cell_length_c [35.0067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er2HfSc] _chemical_formula_sum '[Er6 Hf3 Sc3]' _cell_volume [320.9024] _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 [ Er Er0 6 0.0000 0.0000 0.0894 1 Hf Hf1 3 0.0000 0.0000 0.0000 1 Sc Sc2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm003631827

ErMgSb2

data_[Er2Mg2Sb4] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3796] _cell_length_b [4.3796] _cell_length_c [10.6998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ErMgSb2] _chemical_formula_sum '[Er2 Mg2 Sb4]' _cell_volume [205.2308] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.5000 0.2842 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.0000 0.5000 0.8155 1 ]

OQMD

741932

LuBW2

data_[Lu4B4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3009] _cell_length_b [6.3009] _cell_length_c [6.3009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuBW2] _chemical_formula_sum '[Lu4 B4 W8]' _cell_volume [250.1494] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.2500 0.2500 0.7500 1 B B1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 W W3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm006011321

Rb10Hg4Au

data_[Rb30Hg12Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.1874] _cell_length_b [6.1874] _cell_length_c [76.5253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb10Hg4Au] _chemical_formula_sum '[Rb30 Hg12 Au3]' _cell_volume [2537.1974] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0000 0.0000 0.0467 1 Rb Rb1 6 0.0000 0.0000 0.2515 1 Rb Rb2 6 0.0000 0.0000 0.3473 1 Rb Rb3 6 0.0000 0.0000 0.4485 1 Rb Rb4 6 0.0000 0.0000 0.8500 1 Hg Hg5 6 0.0000 0.0000 0.2007 1 Hg Hg6 6 0.0000 0.0000 0.3980 1 Au Au7 3 0.0000 0.0000 0.0000 1 ]

OQMD

1504245

YEr2Fe7Co2

data_[Y3Er6Fe21Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0173] _cell_length_b [5.0173] _cell_length_c [24.2225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YEr2Fe7Co2] _chemical_formula_sum '[Y3 Er6 Fe21 Co6]' _cell_volume [528.0761] _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 [ Y Y0 3 0.0000 0.0000 0.0000 1 Er Er1 6 0.0000 0.0000 0.1422 1 Fe Fe2 18 0.0004 0.5002 0.0820 1 Fe Fe3 3 -0.0000 -0.0000 0.5000 1 Co Co4 6 0.0000 0.0000 0.3326 1 ]

ALEX_PBE

agm005032925

BaThCdSb3

data_[Ba2Th2Cd2Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.5772] _cell_length_b [4.6571] _cell_length_c [10.2454] _cell_angle_alpha [90.0000] _cell_angle_beta [95.4355] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaThCdSb3] _chemical_formula_sum '[Ba2 Th2 Cd2 Sb6]' _cell_volume [407.4133] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3276 0.7500 0.8007 1 Th Th1 2 0.2006 0.2500 0.3872 1 Cd Cd2 2 0.0625 0.7500 0.0930 1 Sb Sb3 2 0.0523 0.2500 0.6578 1 Sb Sb4 2 0.2623 0.2500 0.0759 1 Sb Sb5 2 0.4618 0.7500 0.3912 1 ]

ALEX_PBE

agm002833158

SrSnGe2

data_[Sr4Sn4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.0624] _cell_length_b [8.0624] _cell_length_c [6.7526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrSnGe2] _chemical_formula_sum '[Sr4 Sn4 Ge8]' _cell_volume [438.9398] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 Ge Ge2 8 0.2055 0.2500 0.6250 1 ]

ALEX_PBE

agm001380933

LiCeZrRh

data_[Li4Ce4Zr4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8502] _cell_length_b [6.8502] _cell_length_c [6.8502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCeZrRh] _chemical_formula_sum '[Li4 Ce4 Zr4 Rh4]' _cell_volume [321.4490] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Ce Ce1 4 0.2500 0.2500 0.2500 1 Zr Zr2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001174521

ErNpRe4

data_[Er4Np4Re16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Np 1.3600 1.7500 1.0000 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6430] _cell_length_b [7.6430] _cell_length_c [7.6430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErNpRe4] _chemical_formula_sum '[Er4 Np4 Re16]' _cell_volume [446.4740] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1 Np Np1 4 0.2500 0.2500 0.7500 1 Re Re2 16 0.1252 0.3748 0.3748 1 ]

ALEX_PBE

agm003668105

Tb4ThSc7

data_[Tb8Th2Sc14] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4676] _cell_length_b [5.6343] _cell_length_c [11.9559] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0746] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb4ThSc7] _chemical_formula_sum '[Tb8 Th2 Sc14]' _cell_volume [687.8355] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0623 0.5000 0.3359 1 Tb Tb1 4 0.1430 0.0000 0.7769 1 Th Th2 2 0.0000 0.0000 0.0000 1 Sc Sc3 4 0.1344 0.0000 0.5043 1 Sc Sc4 4 0.2081 0.5000 0.9222 1 Sc Sc5 4 0.2476 0.5000 0.6795 1 Sc Sc6 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005594034

Ac3(PmNd3)2

data_[Ac9Pm6Nd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7753] _cell_length_b [3.7753] _cell_length_c [100.5432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac3(PmNd3)2] _chemical_formula_sum '[Ac9 Pm6 Nd18]' _cell_volume [1241.0400] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.2713 1 Ac Ac1 3 0.0000 0.0000 0.0000 1 Pm Pm2 6 0.0000 0.0000 0.4558 1 Nd Nd3 6 0.0000 0.0000 0.0931 1 Nd Nd4 6 0.0000 0.0000 0.1815 1 Nd Nd5 6 0.0000 0.0000 0.3643 1 ]

ALEX_PBE

agm005079754

LiAsWO6

data_[Li2As2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.0701] _cell_length_b [5.0701] _cell_length_c [9.5831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [LiAsWO6] _chemical_formula_sum '[Li2 As2 W2 O12]' _cell_volume [213.3394] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 As As1 2 0.3333 0.6667 0.2500 1 W W2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0131 0.3784 0.1405 1 ]

ALEX_PBE

agm002699643

Mg2AgI

data_[Mg8Ag4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4147] _cell_length_b [7.4147] _cell_length_c [7.4147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2AgI] _chemical_formula_sum '[Mg8 Ag4 I4]' _cell_volume [407.6400] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002896770

BiTe2Pb

data_[Bi4Te8Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4762] _cell_length_b [6.4762] _cell_length_c [17.1681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BiTe2Pb] _chemical_formula_sum '[Bi4 Te8 Pb4]' _cell_volume [720.0408] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 4 0.0000 0.0000 0.0000 1 Te Te1 8 0.2367 0.2500 0.1250 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm002174420

Ba2ErBiO6

data_[Ba8Er4Bi4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5608] _cell_length_b [8.5608] _cell_length_c [8.5608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2ErBiO6] _chemical_formula_sum '[Ba8 Er4 Bi4 O24]' _cell_volume [627.3939] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2459 1 ]

ALEX_PBE

agm005176722

CsRb2MgI5

data_[Cs4Rb8Mg4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [10.1955] _cell_length_b [10.1955] _cell_length_c [16.6966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CsRb2MgI5] _chemical_formula_sum '[Cs4 Rb8 Mg4 I20]' _cell_volume [1735.5910] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.2500 1 Rb Rb1 8 0.1592 0.3408 0.0000 1 Mg Mg2 4 0.0000 0.5000 0.2500 1 I I3 16 0.1479 0.3521 0.3522 1 I I4 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004956807

Ag2PdAuF6

data_[Ag4Pd2Au2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3905] _cell_length_b [8.7927] _cell_length_c [5.2260] _cell_angle_alpha [90.0000] _cell_angle_beta [113.2162] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag2PdAuF6] _chemical_formula_sum '[Ag4 Pd2 Au2 F12]' _cell_volume [312.0963] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.1711 0.0000 1 Pd Pd1 2 0.0000 0.5000 0.5000 1 Au Au2 2 0.0000 0.0000 0.5000 1 F F3 8 0.1622 0.3379 0.7543 1 F F4 4 0.2057 0.5000 0.2852 1 ]

ALEX_PBE

agm004779057

Ce2TlNiS4

data_[Ce8Tl4Ni4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9969] _cell_length_b [14.0173] _cell_length_c [13.6025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ce2TlNiS4] _chemical_formula_sum '[Ce8 Tl4 Ni4 S16]' _cell_volume [762.0925] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.0000 0.3651 0.0605 1 Tl Tl1 4 0.0000 0.1007 0.2500 1 Ni Ni2 4 0.0000 0.1662 0.7500 1 S S3 8 0.0000 0.2609 0.6155 1 S S4 4 0.0000 0.0000 0.0000 1 S S5 4 0.0000 0.4203 0.2500 1 ]

ALEX_PBE

agm005461436

Cr2Pt

data_[Cr8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.2484] _cell_length_b [4.5739] _cell_length_c [4.1501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cr2Pt] _chemical_formula_sum '[Cr8 Pt4]' _cell_volume [156.5755] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 8 0.1779 0.3316 0.7500 1 Pt Pt1 4 0.0000 0.1812 0.2500 1 ]

ALEX_PBE

agm003552302

LaHo3Er4

data_[La2Ho6Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.2683] _cell_length_b [7.2532] _cell_length_c [6.2508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [LaHo3Er4] _chemical_formula_sum '[La2 Ho6 Er8]' _cell_volume [510.8864] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.6258 0.6444 1 Ho Ho1 4 0.2490 0.6273 0.9819 1 Ho Ho2 2 0.0000 0.3718 0.1474 1 Er Er3 4 0.2474 0.1233 0.9820 1 Er Er4 2 0.0000 0.1237 0.6477 1 Er Er5 2 0.0000 0.8786 0.1481 1 ]

ALEX_PBE

agm004809739

LaEr(TmHg2)2

data_[La3Er3Tm6Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2638] _cell_length_b [5.2638] _cell_length_c [26.2901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaEr(TmHg2)2] _chemical_formula_sum '[La3 Er3 Tm6 Hg12]' _cell_volume [630.8519] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Er Er1 3 -0.0000 -0.0000 0.5000 1 Tm Tm2 6 0.0000 0.0000 0.2479 1 Hg Hg3 6 0.0000 0.0000 0.1279 1 Hg Hg4 6 0.0000 0.0000 0.3807 1 ]

ALEX_PBE

agm005688361

Y3(UC2)2

data_[Y6U4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 U 1.3800 1.7500 0.9913 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8258] _cell_length_b [3.6778] _cell_length_c [9.4026] _cell_angle_alpha [90.0000] _cell_angle_beta [127.4243] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y3(UC2)2] _chemical_formula_sum '[Y6 U4 C8]' _cell_volume [324.7641] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1295 0.5000 0.2997 1 Y Y1 2 0.0000 0.0000 0.5000 1 U U2 4 0.2249 0.5000 0.8860 1 C C3 4 0.0681 0.0000 0.8037 1 C C4 4 0.1987 0.5000 0.6270 1 ]

OQMD

1565363

LaGe2RhAu

data_[La2Ge4Rh2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3942] _cell_length_b [4.3942] _cell_length_c [10.3986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LaGe2RhAu] _chemical_formula_sum '[La2 Ge4 Rh2 Au2]' _cell_volume [200.7915] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.7500 1 Ge Ge1 4 0.0000 0.5000 0.1283 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 Au Au3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005021151

CeZnGa2Cu

data_[Ce2Zn2Ga4Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2320] _cell_length_b [4.2320] _cell_length_c [10.2957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CeZnGa2Cu] _chemical_formula_sum '[Ce2 Zn2 Ga4 Cu2]' _cell_volume [184.3940] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Zn Zn1 2 0.0000 0.5000 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.3801 1 Cu Cu3 2 0.0000 0.5000 0.7500 1 ]

ALEX_PBE

agm004568138

Li2Ag2AsAu4

data_[Li4Ag4As2Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.4931] _cell_length_b [6.4931] _cell_length_c [7.9197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2Ag2AsAu4] _chemical_formula_sum '[Li4 Ag4 As2 Au8]' _cell_volume [333.8965] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.3008 1 Ag Ag1 4 0.0000 0.5000 0.2500 1 As As2 2 0.0000 0.0000 0.0000 1 Au Au3 8 0.2238 0.2238 0.5000 1 ]

ALEX_PBE

agm002896261

HfTcPb2

data_[Hf4Tc4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.8991] _cell_length_b [7.8991] _cell_length_c [6.0224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfTcPb2] _chemical_formula_sum '[Hf4 Tc4 Pb8]' _cell_volume [375.7729] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 4 0.0000 0.0000 0.5000 1 Pb Pb2 8 0.2267 0.2500 0.6250 1 ]

ALEX_PBE

agm003154431

Sb4C23

data_[Sb8C46] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.5785] _cell_length_b [7.5785] _cell_length_c [7.5785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Sb4C23] _chemical_formula_sum '[Sb8 C46]' _cell_volume [435.2656] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 6 0.0000 0.2500 0.5000 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 C C2 24 0.0000 0.2874 0.1927 1 C C3 16 0.1872 0.1872 0.1872 1 C C4 6 0.0000 0.5000 0.2500 1 ]

OQMD

1126091

CdB2Pt

data_[Cd4B8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0397] _cell_length_b [6.0397] _cell_length_c [6.0397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdB2Pt] _chemical_formula_sum '[Cd4 B8 Pt4]' _cell_volume [220.3143] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.5000 1 B B1 4 0.0000 0.0000 0.0000 1 B B2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm002598881

MnSi3Sb

data_[Mn1Si3Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5355] _cell_length_b [4.5355] _cell_length_c [4.5355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnSi3Sb] _chemical_formula_sum '[Mn1 Si3 Sb1]' _cell_volume [93.3000] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1 Si Si1 3 0.0000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm003195104

Ta4Ru

data_[Ta8Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.2169] _cell_length_b [7.2169] _cell_length_c [3.1989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ta4Ru] _chemical_formula_sum '[Ta8 Ru2]' _cell_volume [166.6102] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.0965 0.7048 0.5000 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004016539

SrCoPt

data_[Sr2Co2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4856] _cell_length_b [3.4856] _cell_length_c [10.5301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrCoPt] _chemical_formula_sum '[Sr2 Co2 Pt2]' _cell_volume [127.9355] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.6712 1 Co Co1 2 0.0000 0.0000 0.9452 1 Pt Pt2 2 0.0000 0.0000 0.3836 1 ]

ALEX_PBE

agm003981117

KCoAg2

data_[K2Co2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.4563] _cell_length_b [8.7031] _cell_length_c [2.8444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [KCoAg2] _chemical_formula_sum '[K2 Co2 Ag4]' _cell_volume [159.8245] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.5000 1 ]

ALEX_PBE

agm004147369

CoSiSb2

data_[Co1Si1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2038] _cell_length_b [3.2038] _cell_length_c [7.3699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoSiSb2] _chemical_formula_sum '[Co1 Si1 Sb2]' _cell_volume [75.6450] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.5000 0.5000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.2859 1 ]

ALEX_SCAN

agm004237004

CuOs2Au

data_[Cu1Os2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7679] _cell_length_b [2.7679] _cell_length_c [7.4209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CuOs2Au] _chemical_formula_sum '[Cu1 Os2 Au1]' _cell_volume [56.8539] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.5000 0.5000 0.7583 1 Os Os1 1 0.0000 0.0000 0.0022 1 Os Os2 1 0.5000 0.5000 0.2276 1 Au Au3 1 0.0000 0.0000 0.5119 1 ]

ALEX_PBE

agm004549585

Ca2Ac(ZnSn)2

data_[Ca6Ac3Zn6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7158] _cell_length_b [4.7158] _cell_length_c [30.7292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2Ac(ZnSn)2] _chemical_formula_sum '[Ca6 Ac3 Zn6 Sn6]' _cell_volume [591.8289] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.1314 1 Ac Ac1 3 0.0000 0.0000 0.0000 1 Zn Zn2 6 0.0000 0.0000 0.3972 1 Sn Sn3 6 0.0000 0.0000 0.2531 1 ]

ALEX_SCAN

agm002688529

KLaFe2

data_[K4La4Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1224] _cell_length_b [7.1224] _cell_length_c [7.1224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KLaFe2] _chemical_formula_sum '[K4 La4 Fe8]' _cell_volume [361.3023] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 La La1 4 0.0000 0.0000 0.5000 1 Fe Fe2 8 0.2500 0.2500 0.2500 1 ]