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ALEX_SCAN
agm001538476
Ta2TcIrS
data_[Ta2Tc1Ir1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8053] _cell_length_b [4.8053] _cell_length_c [4.6370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2TcIrS] _chemical_formula_sum '[Ta2 Tc1 Ir1 S1]' _cell_volume [107.0735] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.5000 0.0000 1 Tc Tc1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 S S3 1 0.5000 0.5000 0.5000 1 ]
OQMD
395979
ErMg2Cr
data_[Er4Mg8Cr4] 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 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0595] _cell_length_b [7.0595] _cell_length_c [7.0595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErMg2Cr] _chemical_formula_sum '[Er4 Mg8 Cr4]' _cell_volume [351.8276] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Mg Mg1 8 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002570999
SrP3Pt
data_[Sr1P3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8331] _cell_length_b [4.8331] _cell_length_c [4.8331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrP3Pt] _chemical_formula_sum '[Sr1 P3 Pt1]' _cell_volume [112.8954] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 P P1 3 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003567424
Ac5InSn3
data_[Ac10In2Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [10.2084] _cell_length_b [10.2084] _cell_length_c [7.1995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ac5InSn3] _chemical_formula_sum '[Ac10 In2 Sn6]' _cell_volume [649.7617] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2795 0.7500 1 Ac Ac1 4 0.3333 0.6667 0.5000 1 In In2 2 0.0000 0.0000 0.0000 1 Sn Sn3 6 0.0000 0.3758 0.2500 1 ]
ALEX_PBE
agm003513143
PrEr7Tl2
data_[Pr2Er14Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.1099] _cell_length_b [15.1908] _cell_length_c [5.4658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PrEr7Tl2] _chemical_formula_sum '[Pr2 Er14 Tl4]' _cell_volume [756.3973] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Er Er1 8 0.1814 0.1224 0.5000 1 Er Er2 4 0.0000 0.2330 0.0000 1 Er Er3 2 0.0000 0.5000 0.5000 1 Tl Tl4 4 0.0000 0.3045 0.5000 1 ]
ALEX_PBE
agm004955014
LiCa2AgBr6
data_[Li3Ca6Ag3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.2015] _cell_length_b [7.2015] _cell_length_c [19.7703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [LiCa2AgBr6] _chemical_formula_sum '[Li3 Ca6 Ag3 Br18]' _cell_volume [887.9431] _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 0.6790 1 Ca Ca1 3 0.0000 0.0000 0.4865 1 Ca Ca2 3 0.0000 0.0000 0.9905 1 Ag Ag3 3 0.0000 0.0000 0.1821 1 Br Br4 9 0.0223 0.3383 0.7486 1 Br Br5 9 0.0293 0.6707 0.2515 1 ]
ALEX_PBE
agm004790868
Tm4HgPtRh2
data_[Tm12Hg3Pt3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8895] _cell_length_b [4.8895] _cell_length_c [24.2509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm4HgPtRh2] _chemical_formula_sum '[Tm12 Hg3 Pt3 Rh6]' _cell_volume [502.1009] _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 [ Tm Tm0 6 0.0000 0.0000 0.1287 1 Tm Tm1 6 0.0000 0.0000 0.3803 1 Hg Hg2 3 0.0000 0.0000 0.0000 1 Rh Rh3 6 0.0000 0.0000 0.2486 1 Pt Pt4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002123857
CsTePPdI
data_[Cs1Te1P1Pd1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.5783] _cell_length_b [4.2287] _cell_length_c [6.8460] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3559] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CsTePPdI] _chemical_formula_sum '[Cs1 Te1 P1 Pd1 I1]' _cell_volume [182.7343] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.8244 0.0000 0.5848 1 Te Te1 1 0.9241 0.5000 0.1112 1 P P2 1 0.3363 0.5000 0.3104 1 Pd Pd3 1 0.1825 0.0000 0.2190 1 I I4 1 0.3595 0.5000 0.7014 1 ]
ALEX_PBE
agm003375435
Nd3Sm3Ho5
data_[Nd3Sm3Ho5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.6609] _cell_length_b [9.6609] _cell_length_c [5.5545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Nd3Sm3Ho5] _chemical_formula_sum '[Nd3 Sm3 Ho5]' _cell_volume [448.9670] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.6334 0.0000 1 Sm Sm1 3 0.0000 0.4400 0.5000 1 Ho Ho2 3 0.0000 0.2690 0.0000 1 Ho Ho3 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm005931684
RuOF4
data_[Ru2O2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1140] _cell_length_b [5.4090] _cell_length_c [6.9681] _cell_angle_alpha [92.8281] _cell_angle_beta [103.3193] _cell_angle_gamma [90.1438] _symmetry_Int_Tables_number [2] _chemical_formula_structural [RuOF4] _chemical_formula_sum '[Ru2 O2 F8]' _cell_volume [187.3201] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 1 0.0000 0.5000 0.5000 1 Ru Ru1 1 0.5000 0.0000 0.5000 1 O O2 2 0.0026 0.8899 0.0169 1 F F3 2 0.1451 0.1721 0.4219 1 F F4 2 0.2104 0.4786 0.7553 1 F F5 2 0.3043 0.6721 0.4177 1 F F6 2 0.4488 0.9717 0.7543 1 ]
ALEX_PBE
agm004468563
AsI
data_[As8I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [9.1660] _cell_length_b [9.1660] _cell_length_c [9.1660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [AsI] _chemical_formula_sum '[As8 I8]' _cell_volume [770.0914] _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 [ As As0 8 0.1005 0.1005 0.1005 1 I I1 8 0.2257 0.2257 0.7743 1 ]
ALEX_PBE
agm005485754
Zr3Cr4
data_[Zr3Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.8230] _cell_length_b [5.8230] _cell_length_c [4.3592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Zr3Cr4] _chemical_formula_sum '[Zr3 Cr4]' _cell_volume [128.0044] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.5000 0.0000 1 Cr Cr1 2 0.0000 0.0000 0.2204 1 Cr Cr2 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm001173074
HoPuCo4
data_[Ho4Pu4Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1195] _cell_length_b [7.1195] _cell_length_c [7.1195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoPuCo4] _chemical_formula_sum '[Ho4 Pu4 Co16]' _cell_volume [360.8609] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.2500 0.2500 0.7500 1 Co Co2 16 0.1247 0.1247 0.3753 1 ]
ALEX_PBE
agm002881319
TlIn2Ru
data_[Tl4In8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.2539] _cell_length_b [4.2539] _cell_length_c [20.1169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TlIn2Ru] _chemical_formula_sum '[Tl4 In8 Ru4]' _cell_volume [364.0331] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 In In1 8 0.2255 0.2500 0.6250 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001951809
CeThNi2
data_[Ce3Th3Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8693] _cell_length_b [3.8693] _cell_length_c [20.7094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeThNi2] _chemical_formula_sum '[Ce3 Th3 Ni6]' _cell_volume [268.5050] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Th Th1 3 -0.0000 -0.0000 0.5000 1 Ni Ni2 6 0.0000 0.0000 0.2505 1 ]
ALEX_PBE
agm005994424
CeHo3Al8
data_[Ce1Ho3Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.5499] _cell_length_b [5.5499] _cell_length_c [9.1477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CeHo3Al8] _chemical_formula_sum '[Ce1 Ho3 Al8]' _cell_volume [244.0149] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.5681 1 Ho Ho1 1 0.0000 0.0000 0.9286 1 Ho Ho2 1 0.6667 0.3333 0.0661 1 Ho Ho3 1 0.6667 0.3333 0.4333 1 Al Al4 3 0.1622 0.3245 0.2482 1 Al Al5 3 0.5040 0.0079 0.7524 1 Al Al6 1 0.3333 0.6667 0.0038 1 Al Al7 1 0.3333 0.6667 0.4986 1 ]
ALEX_PBE
agm005525362
Sr4Cr5
data_[Sr8Cr10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.8317] _cell_length_b [9.8317] _cell_length_c [6.7900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Sr4Cr5] _chemical_formula_sum '[Sr8 Cr10]' _cell_volume [568.4034] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.3640 0.2500 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 Cr Cr2 6 0.0000 0.3112 0.7500 1 Cr Cr3 4 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm002814831
As2AuCl
data_[As8Au4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0792] _cell_length_b [6.0792] _cell_length_c [12.1762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [As2AuCl] _chemical_formula_sum '[As8 Au4 Cl4]' _cell_volume [449.9954] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 8 0.2038 0.2500 0.1250 1 Au Au1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1137821
YAlPb2
data_[Y4Al4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6319] _cell_length_b [7.6319] _cell_length_c [7.6319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YAlPb2] _chemical_formula_sum '[Y4 Al4 Pb8]' _cell_volume [444.5318] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm004084044
Hg2AuCl
data_[Hg2Au1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2411] _cell_length_b [5.2411] _cell_length_c [2.9655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hg2AuCl] _chemical_formula_sum '[Hg2 Au1 Cl1]' _cell_volume [81.4582] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.0000 0.5000 0.0000 1 Au Au1 1 0.0000 0.0000 0.5000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004915724
K2RhPbCl8
data_[K2Rh1Pb1Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.4175] _cell_length_b [8.3737] _cell_length_c [6.9995] _cell_angle_alpha [90.0000] _cell_angle_beta [91.7094] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2RhPbCl8] _chemical_formula_sum '[K2 Rh1 Pb1 Cl8]' _cell_volume [375.9735] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.2322 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.0000 0.5000 0.0000 1 Cl Cl3 4 0.2252 0.2044 0.8946 1 Cl Cl4 2 0.1729 0.0000 0.2995 1 Cl Cl5 2 0.2465 0.5000 0.3263 1 ]
ALEX_PBE
agm005943929
La4AgHg3
data_[La8Ag2Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5114] _cell_length_b [5.5114] _cell_length_c [15.4843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La4AgHg3] _chemical_formula_sum '[La8 Ag2 Hg6]' _cell_volume [470.3518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.5000 0.1234 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.2509 1 Hg Hg3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002941047
Rb2YBi2
data_[Rb4Y2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6567] _cell_length_b [4.6567] _cell_length_c [17.1863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2YBi2] _chemical_formula_sum '[Rb4 Y2 Bi4]' _cell_volume [372.6822] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Y Y1 2 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.0000 0.4110 1 ]
ALEX_PBE
agm001045414
ErTaZn
data_[Er2Ta2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0597] _cell_length_b [4.0597] _cell_length_c [7.8123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ErTaZn] _chemical_formula_sum '[Er2 Ta2 Zn2]' _cell_volume [128.7572] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1620 1 Ta Ta1 2 0.0000 0.0000 0.5000 1 Zn Zn2 2 0.0000 0.5000 0.7502 1 ]
ALEX_PBE
agm002973916
Y2NbCu2
data_[Y4Nb2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7855] _cell_length_b [7.7855] _cell_length_c [3.4255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2NbCu2] _chemical_formula_sum '[Y4 Nb2 Cu4]' _cell_volume [207.6325] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1775 0.6775 0.5000 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.1185 0.3815 0.0000 1 ]
ALEX_PBE
agm005709246
Li4Al3Cu4
data_[Li8Al6Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.6444] _cell_length_b [3.8061] _cell_length_c [29.8525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li4Al3Cu4] _chemical_formula_sum '[Li8 Al6 Cu8]' _cell_volume [300.4651] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.2265 1 Li Li1 4 0.0000 0.5000 0.4123 1 Al Al2 4 0.0000 0.5000 0.1369 1 Al Al3 2 0.0000 0.5000 0.5000 1 Cu Cu4 4 0.0000 0.5000 0.0437 1 Cu Cu5 4 0.0000 0.5000 0.3230 1 ]
ALEX_PBE
agm005553291
Ac2Ag2Ge3
data_[Ac8Ag8Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.7186] _cell_length_b [19.7024] _cell_length_c [7.3552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ac2Ag2Ge3] _chemical_formula_sum '[Ac8 Ag8 Ge12]' _cell_volume [683.7961] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0529 0.2500 1 Ac Ac1 4 0.0000 0.1574 0.7500 1 Ag Ag2 8 0.0000 0.3128 0.5587 1 Ge Ge3 8 0.0000 0.4414 0.0728 1 Ge Ge4 4 0.0000 0.2222 0.2500 1 ]
ALEX_PBE
agm003288561
Ta5P2
data_[Ta20P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.8219] _cell_length_b [5.5080] _cell_length_c [6.1466] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6040] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ta5P2] _chemical_formula_sum '[Ta20 P8]' _cell_volume [465.7111] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0923 0.0913 0.9243 1 Ta Ta1 8 0.2256 0.3752 0.2863 1 Ta Ta2 4 0.0000 0.3966 0.2500 1 P P3 8 0.1106 0.3239 0.5838 1 ]
ALEX_PBE
agm004906994
NdHo2PuO8
data_[Nd2Ho4Pu2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2199] _cell_length_b [7.2387] _cell_length_c [7.0716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NdHo2PuO8] _chemical_formula_sum '[Nd2 Ho4 Pu2 O16]' _cell_volume [369.5835] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.5000 1 Ho Ho1 4 0.0000 0.5000 0.2575 1 Pu Pu2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0000 0.1871 0.2150 1 O O4 4 0.1834 0.5000 0.5000 1 O O5 4 0.2216 0.5000 0.0000 1 ]
OQMD
1110847
Ca2TaCu
data_[Ca8Ta4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1112] _cell_length_b [7.1112] _cell_length_c [7.1112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ca2TaCu] _chemical_formula_sum '[Ca8 Ta4 Cu4]' _cell_volume [359.6044] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Ca Ca1 4 0.2500 0.2500 0.2500 1 Ta Ta2 4 0.2500 0.2500 0.7500 1 Cu Cu3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005204644
SrAcSiGe
data_[Sr2Ac2Si2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1379] _cell_length_b [4.7506] _cell_length_c [11.7112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SrAcSiGe] _chemical_formula_sum '[Sr2 Ac2 Si2 Ge2]' _cell_volume [230.2121] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.8594 1 Ac Ac1 2 0.5000 0.0000 0.1417 1 Si Si2 2 0.0000 0.0000 0.5677 1 Ge Ge3 2 0.5000 0.0000 0.4312 1 ]
ALEX_PBE
agm005828087
TbCeGe3
data_[Tb4Ce4Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2385] _cell_length_b [26.8540] _cell_length_c [4.0162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbCeGe3] _chemical_formula_sum '[Tb4 Ce4 Ge12]' _cell_volume [457.1291] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2036 0.7500 1 Ce Ce1 4 0.0000 0.0733 0.2500 1 Ge Ge2 4 0.0000 0.3143 0.7500 1 Ge Ge3 4 0.0000 0.3768 0.2500 1 Ge Ge4 4 0.0000 0.4717 0.2500 1 ]
ALEX_PBE
agm006122882
Tl6RhO12
data_[Tl18Rh3O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.8269] _cell_length_b [9.8269] _cell_length_c [9.6137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tl6RhO12] _chemical_formula_sum '[Tl18 Rh3 O36]' _cell_volume [804.0012] _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 [ Tl Tl0 18 0.0464 0.7868 0.6538 1 Rh Rh1 3 0.0000 0.0000 0.0000 1 O O2 18 0.0245 0.8011 0.3989 1 O O3 18 0.0355 0.8518 0.8902 1 ]
ALEX_PBE
agm005092010
CaDyInCl6
data_[Ca2Dy2In2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.1115] _cell_length_b [7.1115] _cell_length_c [13.6965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [CaDyInCl6] _chemical_formula_sum '[Ca2 Dy2 In2 Cl12]' _cell_volume [599.8736] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.2500 1 Dy Dy1 2 0.3333 0.6667 0.7500 1 In In2 2 0.0000 0.0000 0.0000 1 Cl Cl3 12 0.0107 0.3764 0.6398 1 ]
ALEX_PBE
agm002456106
Cr3CoBr
data_[Cr3Co1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3043] _cell_length_b [4.3043] _cell_length_c [4.3043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cr3CoBr] _chemical_formula_sum '[Cr3 Co1 Br1]' _cell_volume [79.7441] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.0000 0.5000 1 Co Co1 1 0.5000 0.5000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1736483
CuPPbO4
data_[Cu2P2Pb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6566] _cell_length_b [5.6786] _cell_length_c [7.6202] _cell_angle_alpha [79.7420] _cell_angle_beta [72.7779] _cell_angle_gamma [83.7527] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CuPPbO4] _chemical_formula_sum '[Cu2 P2 Pb2 O8]' _cell_volume [189.0516] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.3580 0.8099 0.0012 1 P P1 2 0.4087 0.2085 0.6921 1 Pb Pb2 2 0.0772 0.2881 0.3082 1 O O3 2 0.2183 0.9933 0.8127 1 O O4 2 0.2273 0.3629 0.5700 1 O O5 2 0.2889 0.8944 0.4254 1 O O6 2 0.4631 0.3708 0.8250 1 ]
ALEX_PBE
agm001305256
PmGdCdSi
data_[Pm4Gd4Cd4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3473] _cell_length_b [7.3473] _cell_length_c [7.3473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmGdCdSi] _chemical_formula_sum '[Pm4 Gd4 Cd4 Si4]' _cell_volume [396.6332] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Si Si3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005614056
Li6Y2Pd3
data_[Li6Y2Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7287] _cell_length_b [7.7287] _cell_length_c [3.9349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Li6Y2Pd3] _chemical_formula_sum '[Li6 Y2 Pd3]' _cell_volume [203.5530] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2538 0.5000 1 Li Li1 3 0.0000 0.7892 0.0000 1 Y Y2 2 0.3333 0.6667 0.0000 1 Pd Pd3 3 0.0000 0.5827 0.5000 1 ]
ALEX_PBE
agm002878945
CsRb2Ru
data_[Cs4Rb8Ru4] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [9.3254] _cell_length_b [9.3254] _cell_length_c [13.6703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CsRb2Ru] _chemical_formula_sum '[Cs4 Rb8 Ru4]' _cell_volume [1188.8185] _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 [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Rb Rb1 8 0.0000 0.2500 0.6250 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004962270
NaLi2LaCl6
data_[Na3Li6La3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.8413] _cell_length_b [6.8413] _cell_length_c [18.3753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [NaLi2LaCl6] _chemical_formula_sum '[Na3 Li6 La3 Cl18]' _cell_volume [744.8130] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.8102 1 Li Li1 3 0.0000 0.0000 0.0171 1 Li Li2 3 0.0000 0.0000 0.5179 1 La La3 3 0.0000 0.0000 0.3139 1 Cl Cl4 9 0.0415 0.3415 0.5843 1 Cl Cl5 9 0.0499 0.7065 0.0834 1 ]
ALEX_PBE
agm005581951
Cd5Hg3Cl16
data_[Cd10Hg6Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.6356] _cell_length_b [7.8546] _cell_length_c [12.2430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3844] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Cd5Hg3Cl16] _chemical_formula_sum '[Cd10 Hg6 Cl32]' _cell_volume [1311.2234] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4155 0.2466 0.7867 1 Cd Cd1 2 0.1688 0.5000 0.0175 1 Cd Cd2 2 0.3308 0.5000 0.2868 1 Cd Cd3 2 0.3347 0.0000 0.5190 1 Hg Hg4 4 0.0843 0.2527 0.2857 1 Hg Hg5 2 0.1683 0.0000 0.7855 1 Cl Cl6 4 0.0812 0.2490 0.9062 1 Cl Cl7 4 0.2460 0.2699 0.1554 1 Cl Cl8 4 0.2577 0.2332 0.6558 1 Cl Cl9 4 0.4152 0.2529 0.4057 1 Cl Cl10 2 0.0123 0.5000 0.1528 1 Cl Cl11 2 0.1650 0.0000 0.4081 1 Cl Cl12 2 0.1690 0.5000 0.4077 1 Cl Cl13 2 0.3347 0.5000 0.9032 1 Cl Cl14 2 0.3359 0.0000 0.9065 1 Cl Cl15 2 0.4872 0.0000 0.6586 1 Cl Cl16 2 0.4966 0.5000 0.6747 1 Cl Cl17 2 0.4967 0.5000 0.1730 1 ]
ALEX_PBE
agm001408687
CaEuErTm
data_[Ca4Eu4Er4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Eu 1.2000 1.8500 1.1985 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2063] _cell_length_b [8.2063] _cell_length_c [8.2063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaEuErTm] _chemical_formula_sum '[Ca4 Eu4 Er4 Tm4]' _cell_volume [552.6318] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 Eu Eu1 4 0.0000 0.0000 0.0000 1 Er Er2 4 0.2500 0.2500 0.7500 1 Tm Tm3 4 0.0000 0.0000 0.5000 1 ]
OQMD
373557
RbSm2Hg
data_[Rb4Sm8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8690] _cell_length_b [7.8690] _cell_length_c [7.8690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbSm2Hg] _chemical_formula_sum '[Rb4 Sm8 Hg4]' _cell_volume [487.2535] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Sm Sm1 8 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004985375
Tb2TiMnO6
data_[Tb2Ti1Mn1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2424] _cell_length_b [5.2424] _cell_length_c [5.0302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Tb2TiMnO6] _chemical_formula_sum '[Tb2 Ti1 Mn1 O6]' _cell_volume [138.2424] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.9906 1 Ti Ti1 1 0.0000 0.0000 0.5913 1 Mn Mn2 1 0.5000 0.5000 0.5566 1 O O3 4 0.2399 0.2399 0.7336 1 O O4 1 0.0000 0.0000 0.2249 1 O O5 1 0.5000 0.5000 0.1585 1 ]
ALEX_PBE
agm003515043
Cd(In4Bi)2
data_[Cd2In16Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9850] _cell_length_b [8.6947] _cell_length_c [7.1036] _cell_angle_alpha [90.0000] _cell_angle_beta [99.4131] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd(In4Bi)2] _chemical_formula_sum '[Cd2 In16 Bi4]' _cell_volume [669.3373] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 In In1 8 0.1125 0.2314 0.7111 1 In In2 4 0.0711 0.5000 0.3230 1 In In3 4 0.2176 0.5000 0.9999 1 Bi Bi4 4 0.1739 0.0000 0.4024 1 ]
ALEX_PBE
agm001659979
Y2ReSnC
data_[Y2Re1Sn1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9705] _cell_length_b [4.9705] _cell_length_c [4.0536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2ReSnC] _chemical_formula_sum '[Y2 Re1 Sn1 C1]' _cell_volume [100.1486] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.0000 0.0000 0.5000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
OQMD
824454
Li6Pt4O11
data_[Li6Pt4O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9731] _cell_length_b [5.1924] _cell_length_c [8.9292] _cell_angle_alpha [90.3665] _cell_angle_beta [105.6017] _cell_angle_gamma [98.7884] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li6Pt4O11] _chemical_formula_sum '[Li6 Pt4 O11]' _cell_volume [219.1978] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0071 0.2570 0.2552 1 Li Li1 1 0.0128 0.7433 0.7455 1 Li Li2 1 0.4818 0.4663 0.8278 1 Li Li3 1 0.4880 0.9957 0.6506 1 Li Li4 1 0.5048 0.4996 0.1726 1 Li Li5 1 0.5052 0.0145 0.3295 1 Pt Pt6 1 0.0013 0.2376 0.9290 1 Pt Pt7 1 0.0018 0.7797 0.0751 1 Pt Pt8 1 0.0031 0.7437 0.4173 1 Pt Pt9 1 0.9984 0.2490 0.5854 1 O O10 1 0.2208 0.6262 0.9487 1 O O11 1 0.2222 0.1162 0.7875 1 O O12 1 0.2318 0.1068 0.4591 1 O O13 1 0.2324 0.6140 0.6204 1 O O14 1 0.2342 0.6374 0.2833 1 O O15 1 0.2444 0.1301 0.1268 1 O O16 1 0.7626 0.3419 0.7256 1 O O17 1 0.7672 0.4204 0.0366 1 O O18 1 0.7689 0.8880 0.5428 1 O O19 1 0.7698 0.8713 0.2167 1 O O20 1 0.7727 0.3816 0.3847 1 ]
ALEX_PBE
agm003346422
Sc2Ga5Pd3
data_[Sc8Ga20Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [10.9258] _cell_length_b [11.6297] _cell_length_c [5.5740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Sc2Ga5Pd3] _chemical_formula_sum '[Sc8 Ga20 Pd12]' _cell_volume [708.2548] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.1301 0.2417 0.5000 1 Ga Ga1 8 0.1175 0.1448 0.0000 1 Ga Ga2 8 0.2482 0.0000 0.2500 1 Ga Ga3 4 0.0000 0.5000 0.2500 1 Pd Pd4 8 0.1215 0.3541 0.0000 1 Pd Pd5 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm006105231
PrSm4Sb5
data_[Pr2Sm8Sb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4918] _cell_length_b [6.3448] _cell_length_c [22.4278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PrSm4Sb5] _chemical_formula_sum '[Pr2 Sm8 Sb10]' _cell_volume [639.1764] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.0000 0.2009 1 Sm Sm2 4 0.0000 0.0000 0.3998 1 Sb Sb3 4 0.0000 0.5000 0.1997 1 Sb Sb4 4 0.0000 0.5000 0.3980 1 Sb Sb5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001496036
LaTaCoGe2
data_[La1Ta1Co1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9673] _cell_length_b [4.9673] _cell_length_c [4.6789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTaCoGe2] _chemical_formula_sum '[La1 Ta1 Co1 Ge2]' _cell_volume [115.4447] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Ta Ta1 1 0.0000 0.0000 0.0000 1 Co Co2 1 0.0000 0.0000 0.5000 1 Ge Ge3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001930933
RbAg2Pt
data_[Rb3Ag6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7225] _cell_length_b [4.7225] _cell_length_c [18.0380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [RbAg2Pt] _chemical_formula_sum '[Rb3 Ag6 Pt3]' _cell_volume [348.3875] _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 3 0.0000 0.0000 0.0000 1 Ag Ag1 6 0.0000 0.0000 0.1840 1 Pt Pt2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001075541
Na4TeI2
data_[Na8Te2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8545] _cell_length_b [5.8545] _cell_length_c [16.6719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na4TeI2] _chemical_formula_sum '[Na8 Te2 I4]' _cell_volume [571.4257] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.1775 1 Na Na1 4 0.0000 0.5000 0.0000 1 Te Te2 2 0.0000 0.0000 0.0000 1 I I3 4 0.0000 0.0000 0.3570 1 ]
ALEX_PBE
agm001470715
ReSbN2Cl
data_[Re1Sb1N2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0577] _cell_length_b [4.0577] _cell_length_c [5.3941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ReSbN2Cl] _chemical_formula_sum '[Re1 Sb1 N2 Cl1]' _cell_volume [88.8159] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.5000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 N N2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002365390
Dy2MgMoO6
data_[Dy4Mg2Mo2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5438] _cell_length_b [5.4338] _cell_length_c [5.4536] _cell_angle_alpha [90.0000] _cell_angle_beta [124.4040] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy2MgMoO6] _chemical_formula_sum '[Dy4 Mg2 Mo2 O12]' _cell_volume [233.3490] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2499 0.5000 0.2180 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Mo Mo2 2 0.0000 0.5000 0.5000 1 O O3 8 0.0731 0.2509 0.8251 1 O O4 4 0.2408 0.5000 0.6161 1 ]
ALEX_PBE
agm004155583
NiIr2Pb
data_[Ni2Ir4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7250] _cell_length_b [7.4192] _cell_length_c [3.0113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NiIr2Pb] _chemical_formula_sum '[Ni2 Ir4 Pb2]' _cell_volume [127.9073] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.0000 1 Ir Ir1 4 0.2500 0.2500 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001784134
VSb2TeH
data_[V1Sb2Te1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3079] _cell_length_b [4.3079] _cell_length_c [5.5406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VSb2TeH] _chemical_formula_sum '[V1 Sb2 Te1 H1]' _cell_volume [102.8228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1112337
ScFeSb2
data_[Sc4Fe4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9789] _cell_length_b [6.9789] _cell_length_c [6.9789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScFeSb2] _chemical_formula_sum '[Sc4 Fe4 Sb8]' _cell_volume [339.9123] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.7500 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005762705
LiLa14Y
data_[Li1La14Y1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.3556] _cell_length_b [7.3556] _cell_length_c [10.4954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiLa14Y] _chemical_formula_sum '[Li1 La14 Y1]' _cell_volume [567.8579] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 La La1 8 0.2512 0.2512 0.2520 1 La La2 2 0.0000 0.5000 0.0000 1 La La3 2 0.0000 0.5000 0.5000 1 La La4 1 0.0000 0.0000 0.0000 1 La La5 1 0.5000 0.5000 0.0000 1 Y Y6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003912000
Mo2WCl
data_[Mo4W2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7187] _cell_length_b [3.7187] _cell_length_c [9.2743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Mo2WCl] _chemical_formula_sum '[Mo4 W2 Cl2]' _cell_volume [128.2536] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 2 0.0000 0.0000 0.0000 1 Mo Mo1 2 0.0000 0.5000 0.2500 1 W W2 2 0.0000 0.5000 0.7500 1 Cl Cl3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005251847
Mg14BC
data_[Mg14B1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.1908] _cell_length_b [6.1908] _cell_length_c [9.5688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Mg14BC] _chemical_formula_sum '[Mg14 B1 C1]' _cell_volume [317.6007] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.1580 0.3161 0.2531 1 Mg Mg1 3 0.0010 0.5005 0.0000 1 Mg Mg2 3 0.5009 0.0018 0.5000 1 Mg Mg3 2 0.6667 0.3333 0.2497 1 B B4 1 0.0000 0.0000 0.0000 1 C C5 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006036255
KNa4Pb15
data_[K1Na4Pb15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0027] _cell_length_b [5.0027] _cell_length_c [24.3226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNa4Pb15] _chemical_formula_sum '[K1 Na4 Pb15]' _cell_volume [608.7323] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Na Na1 2 0.0000 0.0000 0.2038 1 Na Na2 2 0.0000 0.0000 0.4014 1 Pb Pb3 4 0.0000 0.5000 0.1058 1 Pb Pb4 4 0.0000 0.5000 0.3027 1 Pb Pb5 2 0.0000 0.5000 0.5000 1 Pb Pb6 2 0.5000 0.5000 0.2039 1 Pb Pb7 2 0.5000 0.5000 0.4013 1 Pb Pb8 1 0.5000 0.5000 0.0000 1 ]
OQMD
1486433
TiRu12
data_[Ti3Ru36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0009] _cell_length_b [5.0009] _cell_length_c [25.9053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TiRu12] _chemical_formula_sum '[Ti3 Ru36]' _cell_volume [561.0734] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 0.0000 0.0000 0.0000 1 Ru Ru1 18 0.0058 0.5029 0.4122 1 Ru Ru2 6 0.0000 0.0000 0.1630 1 Ru Ru3 6 0.0000 0.0000 0.3512 1 Ru Ru4 6 0.0000 0.0000 0.4545 1 ]
OQMD
420379
LaTlGe2
data_[La4Tl4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3832] _cell_length_b [7.3832] _cell_length_c [7.3832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaTlGe2] _chemical_formula_sum '[La4 Tl4 Ge8]' _cell_volume [402.4704] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Ge Ge2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004407437
AlOsAu2
data_[Al3Os3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8788] _cell_length_b [2.8788] _cell_length_c [26.8827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AlOsAu2] _chemical_formula_sum '[Al3 Os3 Au6]' _cell_volume [192.9385] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 3 -0.0000 -0.0000 0.0000 1 Os Os1 3 0.0000 0.0000 0.5000 1 Au Au2 6 0.0000 0.0000 0.2549 1 ]
MP
mvc-2968
Ta2MoO8
data_[Ta8Mo4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [19.9698] _cell_length_b [6.1116] _cell_length_c [5.1468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.8062] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ta2MoO8] _chemical_formula_sum '[Ta8 Mo4 O32]' _cell_volume [628.0884] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1325 0.1816 0.7487 1 Mo Mo1 4 0.0000 0.3398 0.2500 1 O O2 8 0.0522 0.3836 0.9311 1 O O3 8 0.0576 0.1591 0.4195 1 O O4 8 0.1620 0.0780 0.0769 1 O O5 8 0.1861 0.3900 0.6462 1 ]
ALEX_PBE
agm001944210
Ce2CuC
data_[Ce6Cu3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cu 1.9000 1.3500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3572] _cell_length_b [3.3572] _cell_length_c [26.1248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2CuC] _chemical_formula_sum '[Ce6 Cu3 C3]' _cell_volume [255.0059] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.0000 0.1104 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 C C2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001916714
NpZnAgHg
data_[Np4Zn4Ag4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0198] _cell_length_b [7.0198] _cell_length_c [7.0198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpZnAgHg] _chemical_formula_sum '[Np4 Zn4 Ag4 Hg4]' _cell_volume [345.9247] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004618458
Ac6P2Ir3I
data_[Ac12P4Ir6I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.5191] _cell_length_b [4.3746] _cell_length_c [9.1339] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2870] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6P2Ir3I] _chemical_formula_sum '[Ac12 P4 Ir6 I2]' _cell_volume [752.3276] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0021 0.0000 0.7160 1 Ac Ac1 4 0.1662 0.5000 0.5853 1 Ac Ac2 4 0.1813 0.5000 0.0841 1 P P3 4 0.1647 0.0000 0.3260 1 Ir Ir4 4 0.1632 0.0000 0.8296 1 Ir Ir5 2 0.0000 0.5000 0.5000 1 I I6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004647459
Rb3Hf(PaAs3)2
data_[Rb6Hf2Pa4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2807] _cell_length_b [12.6111] _cell_length_c [8.3791] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8347] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Hf(PaAs3)2] _chemical_formula_sum '[Rb6 Hf2 Pa4 As12]' _cell_volume [736.3748] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1669 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Hf Hf2 2 0.0000 0.0000 0.0000 1 Pa Pa3 4 0.0000 0.3334 0.0000 1 As As4 8 0.2221 0.1621 0.1800 1 As As5 4 0.2358 0.5000 0.1800 1 ]
ALEX_PBE
agm005692160
Dy3TmC2
data_[Dy6Tm2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.1143] _cell_length_b [7.1143] _cell_length_c [6.2295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Dy3TmC2] _chemical_formula_sum '[Dy6 Tm2 C4]' _cell_volume [273.0532] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.1665 0.3329 0.2818 1 Tm Tm1 2 0.3333 0.6667 0.7095 1 C C2 3 0.0000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm001465125
ZrNbCrW2
data_[Zr1Nb1Cr1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7294] _cell_length_b [4.7294] _cell_length_c [4.2728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrNbCrW2] _chemical_formula_sum '[Zr1 Nb1 Cr1 W2]' _cell_volume [95.5714] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.5000 1 W W3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005194688
LaPrErAg
data_[La1Pr1Er1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6841] _cell_length_b [3.6841] _cell_length_c [8.9652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaPrErAg] _chemical_formula_sum '[La1 Pr1 Er1 Ag1]' _cell_volume [121.6817] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.7847 1 Pr Pr1 1 0.0000 0.0000 0.0858 1 Er Er2 1 0.5000 0.5000 0.3670 1 Ag Ag3 1 0.0000 0.0000 0.5473 1 ]
OQMD
1445945
DySiNi
data_[Dy3Si3Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.7858] _cell_length_b [6.7858] _cell_length_c [3.7522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [DySiNi] _chemical_formula_sum '[Dy3 Si3 Ni3]' _cell_volume [149.6312] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.5830 0.5000 1 Si Si1 3 0.0000 0.2371 0.0000 1 Ni Ni2 2 0.3333 0.6667 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005637572
Nd2Ga3Rh
data_[Nd4Ga6Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.5822] _cell_length_b [4.4215] _cell_length_c [7.3083] _cell_angle_alpha [90.0000] _cell_angle_beta [131.4131] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Nd2Ga3Rh] _chemical_formula_sum '[Nd4 Ga6 Rh2]' _cell_volume [256.4468] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0487 0.5000 0.3055 1 Nd Nd1 2 0.4495 0.0000 0.6995 1 Ga Ga2 2 0.1680 0.0000 0.0940 1 Ga Ga3 2 0.3281 0.5000 0.8956 1 Ga Ga4 2 0.3448 0.5000 0.2995 1 Rh Rh5 2 0.1608 0.0000 0.7058 1 ]
ALEX_PBE
agm004046715
Y2FeBr
data_[Y2Fe1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7294] _cell_length_b [4.4048] _cell_length_c [5.8170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Y2FeBr] _chemical_formula_sum '[Y2 Fe1 Br1]' _cell_volume [95.5565] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.5000 0.5000 0.5000 1 Fe Fe2 1 0.5000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003516605
La2Pr8Tl
data_[La4Pr16Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.7606] _cell_length_b [5.1634] _cell_length_c [8.2207] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2216] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Pr8Tl] _chemical_formula_sum '[La4 Pr16 Tl2]' _cell_volume [768.3854] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2240 0.0000 0.6325 1 Pr Pr1 4 0.0431 0.0000 0.7282 1 Pr Pr2 4 0.0895 0.5000 0.4405 1 Pr Pr3 4 0.1375 0.0000 0.1776 1 Pr Pr4 4 0.1765 0.5000 0.9075 1 Tl Tl5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005811242
LaZn3Ir
data_[La4Zn12Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.9968] _cell_length_b [11.5166] _cell_length_c [5.6324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaZn3Ir] _chemical_formula_sum '[La4 Zn12 Ir4]' _cell_volume [388.9943] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.2437 0.7500 1 Zn Zn1 8 0.2392 0.0000 0.0000 1 Zn Zn2 4 0.0000 0.3672 0.2500 1 Ir Ir3 4 0.0000 0.1455 0.2500 1 ]
ALEX_SCAN
agm003997953
LaSiP
data_[La4Si4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5925] _cell_length_b [6.5925] _cell_length_c [6.5925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaSiP] _chemical_formula_sum '[La4 Si4 P4]' _cell_volume [286.5138] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 Si Si1 4 0.2500 0.2500 0.7500 1 P P2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005103662
TiNb2Ga
data_[Ti3Nb6Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9532] _cell_length_b [2.9532] _cell_length_c [28.3028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TiNb2Ga] _chemical_formula_sum '[Ti3 Nb6 Ga3]' _cell_volume [213.7697] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 0.0000 0.0000 0.4998 1 Nb Nb1 3 0.0000 0.0000 0.7481 1 Nb Nb2 3 0.0000 0.0000 0.9187 1 Ga Ga3 3 0.0000 0.0000 0.3334 1 ]
ALEX_PBE
agm005008264
TmAlSiIr2
data_[Tm4Al4Si4Ir8] 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 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2310] _cell_length_b [12.6289] _cell_length_c [6.9277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TmAlSiIr2] _chemical_formula_sum '[Tm4 Al4 Si4 Ir8]' _cell_volume [370.1652] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3854 0.2500 1 Al Al1 4 0.0000 0.3076 0.7500 1 Si Si2 4 0.0000 0.0000 0.0000 1 Ir Ir3 8 0.0000 0.1756 0.0382 1 ]
ALEX_PBE
agm005108828
CdCuRh2
data_[Cd3Cu3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8181] _cell_length_b [2.8181] _cell_length_c [26.3678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CdCuRh2] _chemical_formula_sum '[Cd3 Cu3 Rh6]' _cell_volume [181.3454] _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 [ Cd Cd0 3 0.0000 0.0000 0.4999 1 Cu Cu1 3 0.0000 0.0000 0.6668 1 Rh Rh2 3 0.0000 0.0000 0.0775 1 Rh Rh3 3 0.0000 0.0000 0.2558 1 ]
ALEX_PBE
agm004649518
Sm6ErTm3Sc2
data_[Sm12Er2Tm6Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1247] _cell_length_b [10.6033] _cell_length_c [11.5314] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1684] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm6ErTm3Sc2] _chemical_formula_sum '[Sm12 Er2 Tm6 Sc4]' _cell_volume [737.1151] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2497 0.3320 0.7544 1 Sm Sm1 4 0.2464 0.5000 0.2458 1 Er Er2 2 0.0000 0.0000 0.0000 1 Tm Tm3 4 0.0000 0.1667 0.5000 1 Tm Tm4 2 0.0000 0.5000 0.5000 1 Sc Sc5 4 0.0000 0.3334 0.0000 1 ]
ALEX_PBE
agm004307220
Cu2SiAs
data_[Cu2Si1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7476] _cell_length_b [2.7476] _cell_length_c [7.7042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Cu2SiAs] _chemical_formula_sum '[Cu2 Si1 As1]' _cell_volume [58.1598] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.2448 1 Cu Cu1 1 0.5000 0.5000 0.0207 1 Si Si2 1 0.5000 0.5000 0.4527 1 As As3 1 0.0000 0.0000 0.7818 1 ]
ALEX_PBE
agm001394257
EuLuTlHg
data_[Eu4Lu4Tl4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Lu 1.2700 1.7500 1.0010 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6225] _cell_length_b [7.6225] _cell_length_c [7.6225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuLuTlHg] _chemical_formula_sum '[Eu4 Lu4 Tl4 Hg4]' _cell_volume [442.8853] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm002154871
LuIn7Pt2
data_[Lu2In14Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4327] _cell_length_b [4.4327] _cell_length_c [22.7128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LuIn7Pt2] _chemical_formula_sum '[Lu2 In14 Pt4]' _cell_volume [446.2733] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 2 0.0000 0.0000 0.0000 1 In In1 8 0.0000 0.5000 0.1059 1 In In2 4 0.0000 0.5000 0.2500 1 In In3 2 0.0000 0.0000 0.5000 1 Pt Pt4 4 0.0000 0.0000 0.3204 1 ]
ALEX_PBE
agm004261505
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 [P2/m] _cell_length_a [2.6811] _cell_length_b [4.6949] _cell_length_c [4.9435] _cell_angle_alpha [90.0000] _cell_angle_beta [94.3880] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Li2MgRu] _chemical_formula_sum '[Li2 Mg1 Ru1]' _cell_volume [62.0418] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2507 0.0000 0.2837 1 Mg Mg1 1 0.5000 0.5000 0.0000 1 Ru Ru2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004762288
Na2GaSbS4
data_[Na4Ga2Sb2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [9.2376] _cell_length_b [7.5178] _cell_length_c [6.0247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Na2GaSbS4] _chemical_formula_sum '[Na4 Ga2 Sb2 S8]' _cell_volume [418.3952] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2423 0.6711 0.9543 1 Ga Ga1 2 0.0000 0.8524 0.4951 1 Sb Sb2 2 0.0000 0.2006 0.9742 1 S S3 4 0.2100 0.7025 0.4273 1 S S4 2 0.0000 0.1504 0.3833 1 S S5 2 0.0000 0.8856 0.8842 1 ]
ALEX_PBE
agm001646162
La2MgIrN
data_[La2Mg1Ir1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0614] _cell_length_b [5.0614] _cell_length_c [4.1190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2MgIrN] _chemical_formula_sum '[La2 Mg1 Ir1 N1]' _cell_volume [105.5174] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003663116
Sr(Ga3Cu2)2
data_[Sr1Ga6Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [7.2429] _cell_length_b [7.2429] _cell_length_c [4.0923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Sr(Ga3Cu2)2] _chemical_formula_sum '[Sr1 Ga6 Cu4]' _cell_volume [185.9171] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ga Ga1 3 0.2012 0.7988 0.5000 1 Ga Ga2 3 0.5349 0.0698 0.0000 1 Cu Cu3 3 0.4240 0.2120 0.5000 1 Cu Cu4 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm003702796
Li7TlAg12
data_[Li21Tl3Ag36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.2764] _cell_length_b [10.2764] _cell_length_c [12.3271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li7TlAg12] _chemical_formula_sum '[Li21 Tl3 Ag36]' _cell_volume [1127.3960] _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 18 0.0197 0.1948 0.8065 1 Li Li1 3 0.0000 0.0000 0.5000 1 Tl Tl2 3 0.0000 0.0000 0.0000 1 Ag Ag3 18 0.0154 0.4439 0.6962 1 Ag Ag4 18 0.0740 0.8218 0.4201 1 ]
OQMD
1594133
RbYb2
data_[Rb8Yb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Yb 1.1000 1.7500 1.0840 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.0082] _cell_length_b [11.0082] _cell_length_c [11.0082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [RbYb2] _chemical_formula_sum '[Rb8 Yb16]' _cell_volume [1333.9647] _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 [ Rb Rb0 8 0.0000 0.0000 0.5000 1 Yb Yb1 16 0.1250 0.1250 0.1250 1 ]
ALEX_PBE
agm003452215
Pu2Pa4Al
data_[Pu6Pa12Al3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0076] _cell_length_b [5.0076] _cell_length_c [21.9871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu2Pa4Al] _chemical_formula_sum '[Pu6 Pa12 Al3]' _cell_volume [477.4830] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 6 0.0000 0.0000 0.2587 1 Pa Pa1 6 0.0000 0.0000 0.1402 1 Pa Pa2 6 0.0000 0.0000 0.4035 1 Al Al3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004984751
Cs2K6RbS
data_[Cs6K18Rb3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.1128] _cell_length_b [9.1128] _cell_length_c [33.0720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2K6RbS] _chemical_formula_sum '[Cs6 K18 Rb3 S3]' _cell_volume [2378.4541] _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 [ Cs Cs0 6 0.0000 0.0000 0.2010 1 K K1 18 0.0107 0.5054 0.7189 1 Rb Rb2 3 -0.0000 -0.0000 0.5000 1 S S3 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm001180053
NdMnFe4
data_[Nd4Mn4Fe16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1328] _cell_length_b [7.1328] _cell_length_c [7.1328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdMnFe4] _chemical_formula_sum '[Nd4 Mn4 Fe16]' _cell_volume [362.8909] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.2500 0.2500 0.2500 1 Fe Fe2 16 0.1239 0.1239 0.8761 1 ]
ALEX_PBE
agm003775819
Pa6AlTc
data_[Pa12Al2Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3008] _cell_length_b [11.0645] _cell_length_c [6.0967] _cell_angle_alpha [90.0000] _cell_angle_beta [118.8104] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pa6AlTc] _chemical_formula_sum '[Pa12 Al2 Tc2]' _cell_volume [372.4181] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 8 0.0098 0.2307 0.7514 1 Pa Pa1 4 0.0347 0.5000 0.2788 1 Al Al2 2 0.0000 0.0000 0.0000 1 Tc Tc3 2 0.0000 0.0000 0.5000 1 ]
MP
mp-1013548
Ca3SbN
data_[Ca3Sb1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8742] _cell_length_b [4.8742] _cell_length_c [4.8742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3SbN] _chemical_formula_sum '[Ca3 Sb1 N1]' _cell_volume [115.8005] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002224910
Na4ZnAs2
data_[Na12Zn3As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0657] _cell_length_b [5.0657] _cell_length_c [25.0198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4ZnAs2] _chemical_formula_sum '[Na12 Zn3 As6]' _cell_volume [556.0173] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.2094 1 Na Na1 6 0.0000 0.0000 0.3955 1 Zn Zn2 3 0.0000 0.0000 0.0000 1 As As3 6 0.0000 0.0000 0.0913 1 ]
ALEX_PBE
agm004932703
Cs2NaAsI6
data_[Cs4Na2As2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.5514] _cell_length_b [8.5587] _cell_length_c [14.8807] _cell_angle_alpha [90.0000] _cell_angle_beta [124.8565] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs2NaAsI6] _chemical_formula_sum '[Cs4 Na2 As2 I12]' _cell_volume [893.7022] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2394 0.5399 0.2497 1 Na Na1 2 0.0000 0.0000 0.0000 1 As As2 2 0.5000 0.0000 0.5000 1 I I3 4 0.2041 0.7025 0.9737 1 I I4 4 0.2804 0.2279 0.9812 1 I I5 4 0.3105 0.0069 0.2644 1 ]
ALEX_PBE
agm001419100
SrCaAl2Mo
data_[Sr1Ca1Al2Mo1] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1019] _cell_length_b [5.1019] _cell_length_c [5.2988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrCaAl2Mo] _chemical_formula_sum '[Sr1 Ca1 Al2 Mo1]' _cell_volume [137.9258] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 Al Al2 2 0.0000 0.5000 0.0000 1 Mo Mo3 1 0.0000 0.0000 0.0000 1 ]
OQMD
451618
NiHgRh2
data_[Ni4Hg4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2386] _cell_length_b [6.2386] _cell_length_c [6.2386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NiHgRh2] _chemical_formula_sum '[Ni4 Hg4 Rh8]' _cell_volume [242.8123] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]