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8.78k
ALEX_PBE
agm005999664
Tb5Te2Ru
data_[Tb10Te4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [8.1944] _cell_length_b [12.8867] _cell_length_c [4.2144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Tb5Te2Ru] _chemical_formula_sum '[Tb10 Te4 Ru2]' _cell_volume [445.0396] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1574 0.3141 0.0000 1 Tb Tb1 4 0.1739 0.5785 0.5000 1 Tb Tb2 2 0.0000 0.0000 0.0000 1 Te Te3 4 0.0468 0.8217 0.5000 1 Ru Ru4 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002313214
NdSbAu
data_[Nd4Sb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [6.1832] _cell_length_b [6.2003] _cell_length_c [8.4987] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2367] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [NdSbAu] _chemical_formula_sum '[Nd4 Sb4 Au4]' _cell_volume [305.7085] _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 0.0300 0.3607 0.8337 1 Sb Sb1 4 0.0944 0.1442 0.5018 1 Au Au2 4 0.0044 0.1855 0.1727 1 ]
ALEX_PBE
agm006185950
PdPb4
data_[Pd1Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4198] _cell_length_b [5.4198] _cell_length_c [5.4198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PdPb4] _chemical_formula_sum '[Pd1 Pb4]' _cell_volume [159.1994] _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 [ Pd Pd0 1 0.5000 0.5000 0.5000 1 Pb Pb1 3 0.0000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004484562
Rb2ZnCF6
data_[Rb8Zn4C4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2315] _cell_length_b [8.2315] _cell_length_c [8.2315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2ZnCF6] _chemical_formula_sum '[Rb8 Zn4 C4 F24]' _cell_volume [557.7445] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 C C2 4 0.0000 0.0000 0.5000 1 F F3 24 0.0000 0.0000 0.2545 1 ]
ALEX_PBE
agm001926073
Hf2TcGe
data_[Hf6Tc3Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2313] _cell_length_b [3.2313] _cell_length_c [25.2227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2TcGe] _chemical_formula_sum '[Hf6 Tc3 Ge3]' _cell_volume [228.0818] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 6 0.0000 0.0000 0.2547 1 Tc Tc1 3 0.0000 0.0000 0.0000 1 Ge Ge2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004158953
SiAgRu
data_[Si2Ag2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0232] _cell_length_b [3.0232] _cell_length_c [9.9319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SiAgRu] _chemical_formula_sum '[Si2 Ag2 Ru2]' _cell_volume [90.7751] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.0000 0.0000 0.3067 1 Ag Ag1 2 0.0000 0.0000 0.9933 1 Ru Ru2 2 0.0000 0.0000 0.7000 1 ]
ALEX_PBE
agm003680610
Nb5AgS8
data_[Nb20Ag4S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.5072] _cell_length_b [10.5072] _cell_length_c [10.5072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Nb5AgS8] _chemical_formula_sum '[Nb20 Ag4 S32]' _cell_volume [1160.0012] _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 [ Nb Nb0 16 0.1447 0.1447 0.6447 1 Nb Nb1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 S S3 16 0.1160 0.1160 0.3840 1 S S4 16 0.1285 0.1285 0.8715 1 ]
ALEX_PBE
agm002896417
Hf2TcPd
data_[Hf8Tc4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.2636] _cell_length_b [4.2636] _cell_length_c [17.6899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hf2TcPd] _chemical_formula_sum '[Hf8 Tc4 Pd4]' _cell_volume [321.5735] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.2443 0.2500 0.6250 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003506838
Sr2Zn6Pd
data_[Sr2Zn6Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0067] _cell_length_b [6.0067] _cell_length_c [5.9433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sr2Zn6Pd] _chemical_formula_sum '[Sr2 Zn6 Pd1]' _cell_volume [185.7100] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.3333 0.6667 0.1533 1 Zn Zn1 6 0.1731 0.3462 0.6635 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005051067
CsBaOsO4
data_[Cs2Ba2Os2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.8951] _cell_length_b [6.1598] _cell_length_c [8.0080] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5221] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsBaOsO4] _chemical_formula_sum '[Cs2 Ba2 Os2 O8]' _cell_volume [329.2517] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.2615 0.2500 0.0474 1 Ba Ba1 2 0.2082 0.2500 0.5308 1 Os Os2 2 0.2557 0.7500 0.3299 1 O O3 4 0.0347 0.5497 0.2966 1 O O4 2 0.4026 0.7500 0.5506 1 O O5 2 0.4133 0.7500 0.1819 1 ]
ALEX_PBE
agm005651010
TePbBr
data_[Te4Pb4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7531] _cell_length_b [5.7197] _cell_length_c [9.6651] _cell_angle_alpha [90.0000] _cell_angle_beta [114.1184] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TePbBr] _chemical_formula_sum '[Te4 Pb4 Br4]' _cell_volume [441.6444] _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 [ Te Te0 4 0.2336 0.0000 0.9537 1 Pb Pb1 4 0.0719 0.5000 0.2606 1 Br Br2 4 0.2372 0.0000 0.3625 1 ]
ALEX_PBE
agm005009144
BaMgAsH2
data_[Ba4Mg4As4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4652] _cell_length_b [12.2108] _cell_length_c [6.7182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaMgAsH2] _chemical_formula_sum '[Ba4 Mg4 As4 H8]' _cell_volume [366.3017] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.2802 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.4492 0.7500 1 H H3 8 0.0000 0.1543 0.5600 1 ]
ALEX_PBE
agm001511599
MgAg2BBr
data_[Mg1Ag2B1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2022] _cell_length_b [5.2022] _cell_length_c [5.1274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgAg2BBr] _chemical_formula_sum '[Mg1 Ag2 B1 Br1]' _cell_volume [138.7624] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Ag Ag1 2 0.0000 0.5000 0.0000 1 B B2 1 0.5000 0.5000 0.5000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005020794
LiNdNiSn2
data_[Li2Nd2Ni2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3939] _cell_length_b [4.3939] _cell_length_c [11.0828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LiNdNiSn2] _chemical_formula_sum '[Li2 Nd2 Ni2 Sn4]' _cell_volume [213.9676] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Nd Nd1 2 0.0000 0.5000 0.7500 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.0000 0.5000 0.1212 1 ]
ALEX_PBE
agm005085681
SrPuInBr6
data_[Sr2Pu2In2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.7846] _cell_length_b [7.7846] _cell_length_c [13.8589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [SrPuInBr6] _chemical_formula_sum '[Sr2 Pu2 In2 Br12]' _cell_volume [727.3258] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.2500 1 Pu Pu1 2 0.3333 0.6667 0.7500 1 In In2 2 0.0000 0.0000 0.0000 1 Br Br3 12 0.0176 0.3690 0.6326 1 ]
OQMD
366003
Na2ScRh
data_[Na8Sc4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8207] _cell_length_b [6.8207] _cell_length_c [6.8207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2ScRh] _chemical_formula_sum '[Na8 Sc4 Rh4]' _cell_volume [317.3145] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004098667
Zn2CrAu
data_[Zn2Cr1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.6841] _cell_length_b [2.6841] _cell_length_c [8.1277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zn2CrAu] _chemical_formula_sum '[Zn2 Cr1 Au1]' _cell_volume [58.5532] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.5000 0.5000 0.2677 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1434902
La2Zn
data_[La2Zn1] 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 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3863] _cell_length_b [5.3863] _cell_length_c [3.1766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [La2Zn] _chemical_formula_sum '[La2 Zn1]' _cell_volume [79.8117] _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 0.3333 0.6667 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006060616
BaDy4Hg5
data_[Ba1Dy4Hg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Dy 1.2200 1.7500 1.1310 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7868] _cell_length_b [3.7868] _cell_length_c [19.2416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaDy4Hg5] _chemical_formula_sum '[Ba1 Dy4 Hg5]' _cell_volume [275.9255] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.2148 1 Dy Dy2 2 0.0000 0.0000 0.4055 1 Hg Hg3 2 0.5000 0.5000 0.1272 1 Hg Hg4 2 0.5000 0.5000 0.3105 1 Hg Hg5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001415266
TbCuAs
data_[Tb1Cu1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0959] _cell_length_b [4.0959] _cell_length_c [3.9877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TbCuAs] _chemical_formula_sum '[Tb1 Cu1 As1]' _cell_volume [57.9367] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.6667 0.3333 0.0000 1 Cu Cu1 1 0.3333 0.6667 0.5000 1 As As2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004156508
InOs3
data_[In2Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1569] _cell_length_b [2.7907] _cell_length_c [4.8293] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5165] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [InOs3] _chemical_formula_sum '[In2 Os6]' _cell_volume [121.7113] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.0000 1 Os Os1 4 0.2399 0.0000 0.7288 1 Os Os2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004609165
La6CuOs2Cl3
data_[La12Cu2Os4Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2374] _cell_length_b [12.5410] _cell_length_c [8.0457] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4001] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6CuOs2Cl3] _chemical_formula_sum '[La12 Cu2 Os4 Cl6]' _cell_volume [696.8456] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2437 0.1751 0.2061 1 La La1 4 0.2183 0.5000 0.2068 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 Os Os3 4 0.0000 0.3337 0.0000 1 Cl Cl4 4 0.0000 0.1698 0.5000 1 Cl Cl5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002295546
EuNiPb3
data_[Eu2Ni2Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.0148] _cell_length_b [7.0192] _cell_length_c [6.5653] _cell_angle_alpha [90.0000] _cell_angle_beta [121.5051] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [EuNiPb3] _chemical_formula_sum '[Eu2 Ni2 Pb6]' _cell_volume [275.6115] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.4876 0.5000 0.9825 1 Ni Ni1 2 0.1697 0.5000 0.3324 1 Pb Pb2 4 0.4977 0.2498 0.4928 1 Pb Pb3 2 0.4354 0.0000 0.8757 1 ]
ALEX_PBE
agm005501470
Te2Rh
data_[Te6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.4527] _cell_length_b [7.4527] _cell_length_c [4.1766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Te2Rh] _chemical_formula_sum '[Te6 Rh3]' _cell_volume [200.9015] _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 [ Te Te0 3 0.0000 0.2685 0.0000 1 Te Te1 3 0.0000 0.5965 0.5000 1 Rh Rh2 2 0.3333 0.6667 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1546359
CsRb(AgTe)2
data_[Cs1Rb1Ag2Te2] 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 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.8469] _cell_length_b [4.8469] _cell_length_c [10.6668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CsRb(AgTe)2] _chemical_formula_sum '[Cs1 Rb1 Ag2 Te2]' _cell_volume [217.0161] _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 0.0000 0.0000 0.5000 1 Rb Rb1 1 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.3333 0.6667 0.2423 1 Te Te3 2 0.3333 0.6667 0.7603 1 ]
ALEX_PBE
agm005714484
CeSi2Ir
data_[Ce8Si16Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2986] _cell_length_b [8.6325] _cell_length_c [15.8727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CeSi2Ir] _chemical_formula_sum '[Ce8 Si16 Ir8]' _cell_volume [588.9909] _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 [ Ce Ce0 4 0.0000 0.0000 0.2928 1 Ce Ce1 4 0.0000 0.2432 0.5000 1 Si Si2 8 0.0000 0.3473 0.6982 1 Si Si3 4 0.0000 0.0000 0.0752 1 Si Si4 4 0.0000 0.5000 0.0749 1 Ir Ir5 8 0.0000 0.2474 0.1465 1 ]
ALEX_PBE
agm002223719
La3(AlN3)2
data_[La12Al8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.2046] _cell_length_b [5.6119] _cell_length_c [20.9985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [La3(AlN3)2] _chemical_formula_sum '[La12 Al8 N24]' _cell_volume [613.3214] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.0000 0.1841 1 La La1 4 0.0000 0.0000 0.0000 1 Al Al2 8 0.0000 0.0000 0.3946 1 N N3 16 0.2500 0.2500 0.0842 1 N N4 8 0.0000 0.0000 0.3025 1 ]
ALEX_PBE
agm002826708
K2ScF
data_[K8Sc4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.8587] _cell_length_b [7.8587] _cell_length_c [10.1773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [K2ScF] _chemical_formula_sum '[K8 Sc4 F4]' _cell_volume [628.5416] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0974 0.2500 0.6250 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003901962
YAsAu2
data_[Y1As1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0486] _cell_length_b [4.0486] _cell_length_c [5.0469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YAsAu2] _chemical_formula_sum '[Y1 As1 Au2]' _cell_volume [82.7243] _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 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.5000 1 Au Au2 2 0.0000 0.5000 0.0000 1 ]
OQMD
302176
Ce3S
data_[Ce6S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6736] _cell_length_b [4.6736] _cell_length_c [10.6368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce3S] _chemical_formula_sum '[Ce6 S2]' _cell_volume [232.3341] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.5000 0.2500 1 Ce Ce1 2 0.0000 0.0000 0.5000 1 S S2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005875883
CaTmPd4
data_[Ca2Tm2Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6968] _cell_length_b [3.7213] _cell_length_c [6.7958] _cell_angle_alpha [90.0000] _cell_angle_beta [110.4734] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaTmPd4] _chemical_formula_sum '[Ca2 Tm2 Pd8]' _cell_volume [229.7365] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Tm Tm1 2 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.1659 0.5000 0.3499 1 Pd Pd3 4 0.1715 0.5000 0.8158 1 ]
ALEX_PBE
agm005675623
ZrIrPt
data_[Zr2Ir2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9053] _cell_length_b [3.9053] _cell_length_c [7.0547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ZrIrPt] _chemical_formula_sum '[Zr2 Ir2 Pt2]' _cell_volume [107.5951] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.8511 1 Ir Ir1 2 0.0000 0.5000 0.2244 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004683002
Ca3Tl3ZnO8
data_[Ca9Tl9Zn3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.8049] _cell_length_b [6.8049] _cell_length_c [16.5812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca3Tl3ZnO8] _chemical_formula_sum '[Ca9 Tl9 Zn3 O24]' _cell_volume [664.9469] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 9 0.0000 0.5000 0.5000 1 Tl Tl1 9 0.0000 0.5000 0.0000 1 Zn Zn2 3 -0.0000 -0.0000 0.0000 1 O O3 18 0.0259 0.5129 0.7412 1 O O4 6 0.0000 0.0000 0.2437 1 ]
ALEX_PBE
agm001943334
TmVSe2
data_[Tm3V3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7228] _cell_length_b [3.7228] _cell_length_c [25.1442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TmVSe2] _chemical_formula_sum '[Tm3 V3 Se6]' _cell_volume [301.7860] _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 3 0.0000 0.0000 0.0000 1 V V1 3 -0.0000 -0.0000 0.5000 1 Se Se2 6 0.0000 0.0000 0.1099 1 ]
ALEX_PBE
agm003826940
CaSb2Os
data_[Ca2Sb4Os2] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2501] _cell_length_b [4.2501] _cell_length_c [9.6130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CaSb2Os] _chemical_formula_sum '[Ca2 Sb4 Os2]' _cell_volume [173.6408] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.7500 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.2500 1 Os Os3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001840552
TbPmPd
data_[Tb2Pm2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6011] _cell_length_b [3.6011] _cell_length_c [12.4074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TbPmPd] _chemical_formula_sum '[Tb2 Pm2 Pd2]' _cell_volume [160.8939] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0328 1 Pm Pm1 2 0.0000 0.0000 0.3080 1 Pd Pd2 2 0.0000 0.0000 0.6592 1 ]
ALEX_PBE
agm002911077
Mn2Fe2B
data_[Mn4Fe4B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.9496] _cell_length_b [2.9496] _cell_length_c [12.4126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mn2Fe2B] _chemical_formula_sum '[Mn4 Fe4 B2]' _cell_volume [107.9928] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.4127 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 B B2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005522228
ZnNi2O5
data_[Zn4Ni8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9836] _cell_length_b [3.8522] _cell_length_c [10.6461] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4258] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZnNi2O5] _chemical_formula_sum '[Zn4 Ni8 O20]' _cell_volume [436.2408] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.1050 0.0000 0.7177 1 Ni Ni1 4 0.2422 0.5000 0.5951 1 Ni Ni2 4 0.2475 0.0000 0.0983 1 O O3 4 0.0833 0.0000 0.1461 1 O O4 4 0.0842 0.0000 0.2731 1 O O5 4 0.1433 0.5000 0.7228 1 O O6 4 0.2048 0.0000 0.5671 1 O O7 4 0.2192 0.0000 0.9098 1 ]
ALEX_PBE
agm005414176
Y3W2
data_[Y9W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1866] _cell_length_b [3.1866] _cell_length_c [39.6145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y3W2] _chemical_formula_sum '[Y9 W6]' _cell_volume [348.3617] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.2077 1 Y Y1 3 -0.0000 -0.0000 0.0000 1 W W2 6 0.0000 0.0000 0.3970 1 ]
OQMD
446227
Li2PuTc
data_[Li8Pu4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3345] _cell_length_b [6.3345] _cell_length_c [6.3345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2PuTc] _chemical_formula_sum '[Li8 Pu4 Tc4]' _cell_volume [254.1791] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001479188
NaMg2HgRu
data_[Na1Mg2Hg1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1683] _cell_length_b [5.1683] _cell_length_c [5.2622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaMg2HgRu] _chemical_formula_sum '[Na1 Mg2 Hg1 Ru1]' _cell_volume [140.5604] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005986729
Pr3SmZn8
data_[Pr3Sm1Zn8] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.7170] _cell_length_b [5.7170] _cell_length_c [8.7633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Pr3SmZn8] _chemical_formula_sum '[Pr3 Sm1 Zn8]' _cell_volume [248.0489] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.9463 1 Pr Pr1 1 0.6667 0.3333 0.0505 1 Pr Pr2 1 0.6667 0.3333 0.4490 1 Sm Sm3 1 0.0000 0.0000 0.5529 1 Zn Zn4 3 0.0083 0.5041 0.7487 1 Zn Zn5 3 0.1685 0.3370 0.2517 1 Zn Zn6 1 0.3333 0.6667 0.0017 1 Zn Zn7 1 0.3333 0.6667 0.4985 1 ]
ALEX_PBE
agm005781140
Pu6Bi2N
data_[Pu24Bi8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.7964] _cell_length_b [9.7964] _cell_length_c [9.7964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pu6Bi2N] _chemical_formula_sum '[Pu24 Bi8 N4]' _cell_volume [940.1618] _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 [ Pu Pu0 24 0.0000 0.0000 0.2487 1 Bi Bi1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001199864
CaLa2Er
data_[Ca1La2Er1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9847] _cell_length_b [5.9847] _cell_length_c [4.0813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaLa2Er] _chemical_formula_sum '[Ca1 La2 Er1]' _cell_volume [146.1798] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 La La1 2 0.0000 0.5000 0.0000 1 Er Er2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001649169
RbSr2CdNi
data_[Rb1Sr2Cd1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9089] _cell_length_b [5.9089] _cell_length_c [5.3693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbSr2CdNi] _chemical_formula_sum '[Rb1 Sr2 Cd1 Ni1]' _cell_volume [187.4679] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Sr Sr1 2 0.0000 0.5000 0.0000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001415399
PuNpU
data_[Pu1Np1U1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Np 1.3600 1.7500 1.0000 U 1.3800 1.7500 0.9913 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.9820] _cell_length_b [4.9820] _cell_length_c [2.7723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PuNpU] _chemical_formula_sum '[Pu1 Np1 U1]' _cell_volume [59.5909] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.3333 0.6667 0.0000 1 Np Np1 1 0.0000 0.0000 0.5000 1 U U2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm004862489
AcHo2PuAs4
data_[Ac1Ho2Pu1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3239] _cell_length_b [4.2337] _cell_length_c [7.3243] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4413] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcHo2PuAs4] _chemical_formula_sum '[Ac1 Ho2 Pu1 As4]' _cell_volume [214.1595] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.5000 0.5000 0.0000 1 Ho Ho1 1 0.0000 0.5000 0.5000 1 Ho Ho2 1 0.5000 0.0000 0.5000 1 Pu Pu3 1 0.0000 0.0000 0.0000 1 As As4 2 0.2335 0.0000 0.7325 1 As As5 2 0.2417 0.5000 0.2587 1 ]
ALEX_PBE
agm003425176
HoCu3Si2
data_[Ho4Cu12Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.5842] _cell_length_b [3.9136] _cell_length_c [7.1362] _cell_angle_alpha [90.0000] _cell_angle_beta [115.3986] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HoCu3Si2] _chemical_formula_sum '[Ho4 Cu12 Si8]' _cell_volume [367.9428] _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 0.1501 0.0000 0.5693 1 Si Si1 4 0.0195 0.5000 0.6739 1 Cu Cu2 4 0.0377 0.0000 0.8710 1 Cu Cu3 4 0.0992 0.5000 0.1873 1 Cu Cu4 4 0.1848 0.5000 0.9492 1 Si Si5 4 0.1924 0.0000 0.1885 1 ]
ALEX_PBE
agm005173602
Pm2NdTmSe5
data_[Pm2Nd1Tm1Se5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0838] _cell_length_b [5.0838] _cell_length_c [10.9541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2NdTmSe5] _chemical_formula_sum '[Pm2 Nd1 Tm1 Se5]' _cell_volume [283.1122] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.5000 0.5000 0.3313 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Tm Tm2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.0000 0.2521 1 Se Se4 2 0.0000 0.5000 0.5000 1 Se Se5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001173054
PuHfCo4
data_[Pu4Hf4Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9785] _cell_length_b [6.9785] _cell_length_c [6.9785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuHfCo4] _chemical_formula_sum '[Pu4 Hf4 Co16]' _cell_volume [339.8530] _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 [ Pu Pu0 4 0.2500 0.2500 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 Co Co2 16 0.1253 0.1253 0.6253 1 ]
ALEX_PBE
agm004298226
BaCu2Hg
data_[Ba2Cu4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.5004] _cell_length_b [6.0595] _cell_length_c [7.8150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BaCu2Hg] _chemical_formula_sum '[Ba2 Cu4 Hg2]' _cell_volume [213.1163] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.7368 1 Cu Cu1 2 0.0000 0.0000 0.2880 1 Cu Cu2 2 0.0000 0.5000 0.9136 1 Hg Hg3 2 0.0000 0.5000 0.5615 1 ]
ALEX_PBE
agm001432834
K2ZnAgHg
data_[K2Zn1Ag1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [P4/mmm] _cell_length_a [6.3349] _cell_length_b [6.3349] _cell_length_c [4.9999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2ZnAgHg] _chemical_formula_sum '[K2 Zn1 Ag1 Hg1]' _cell_volume [200.6467] _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 0.0000 0.5000 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 Hg Hg3 1 0.5000 0.5000 0.5000 1 ]
MP
mp-11350
CaAl9Co2
data_[Ca1Al9Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.8910] _cell_length_b [7.8910] _cell_length_c [3.8599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CaAl9Co2] _chemical_formula_sum '[Ca1 Al9 Co2]' _cell_volume [208.1492] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Al Al1 6 0.2125 0.4250 0.5000 1 Al Al2 3 0.0000 0.5000 0.0000 1 Co Co3 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm004847574
Sm2ZrNpN4
data_[Sm2Zr1Np1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 Np 1.3600 1.7500 1.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.9400] _cell_length_b [3.4442] _cell_length_c [6.0105] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8270] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sm2ZrNpN4] _chemical_formula_sum '[Sm2 Zr1 Np1 N4]' _cell_volume [116.3859] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.5000 0.5000 1 Sm Sm1 1 0.5000 0.0000 0.5000 1 Zr Zr2 1 0.0000 0.0000 0.0000 1 Np Np3 1 0.5000 0.5000 0.0000 1 N N4 2 0.2411 0.5000 0.2193 1 N N5 2 0.2556 0.0000 0.7784 1 ]
ALEX_PBE
agm003733905
CsPdBr4
data_[Cs4Pd4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.4275] _cell_length_b [19.4857] _cell_length_c [7.6323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsPdBr4] _chemical_formula_sum '[Cs4 Pd4 Br16]' _cell_volume [807.1833] _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 0.3921 0.2500 1 Pd Pd1 4 0.0000 0.0937 0.2500 1 Br Br2 8 0.0000 0.1850 0.0286 1 Br Br3 4 0.0000 0.0000 0.0000 1 Br Br4 4 0.0000 0.4072 0.7500 1 ]
OQMD
1671671
Tb2YIn3AgIr2
data_[Tb4Y2In6Ag2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8591] _cell_length_b [13.3743] _cell_length_c [7.7172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tb2YIn3AgIr2] _chemical_formula_sum '[Tb4 Y2 In6 Ag2 Ir4]' _cell_volume [398.3055] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2064 0.7936 1 Y Y1 2 0.0000 0.0000 0.4127 1 In In2 4 0.5000 0.1340 0.1340 1 In In3 2 0.5000 0.0000 0.7320 1 Ag Ag4 2 0.0000 0.0000 0.0000 1 Ir Ir5 4 0.5000 0.1668 0.5001 1 ]
ALEX_PBE
agm004755233
K2NaCdP2
data_[K8Na4Cd4P8] 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 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.6175] _cell_length_b [15.3386] _cell_length_c [6.5413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [K2NaCdP2] _chemical_formula_sum '[K8 Na4 Cd4 P8]' _cell_volume [663.9655] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2446 0.1758 0.0000 1 Na Na1 4 0.0000 0.0000 0.2500 1 Cd Cd2 4 0.0000 0.5000 0.2500 1 P P3 8 0.2224 0.3981 0.0000 1 ]
OQMD
307085
YbBr
data_[Yb1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7029] _cell_length_b [3.7029] _cell_length_c [3.7029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YbBr] _chemical_formula_sum '[Yb1 Br1]' _cell_volume [50.7728] _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 [ Yb Yb0 1 0.5000 0.5000 0.5000 1 Br Br1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001016729
TbSbF
data_[Tb4Sb4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1395] _cell_length_b [4.0838] _cell_length_c [6.6971] _cell_angle_alpha [90.0000] _cell_angle_beta [113.1434] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbSbF] _chemical_formula_sum '[Tb4 Sb4 F4]' _cell_volume [280.1429] _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 0.1851 0.5000 0.7352 1 Sb Sb1 4 0.0456 0.0000 0.3241 1 F F2 4 0.2195 0.5000 0.0981 1 ]
ALEX_PBE
agm001477813
NaHf2CdBr
data_[Na1Hf2Cd1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2415] _cell_length_b [5.2415] _cell_length_c [4.9977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaHf2CdBr] _chemical_formula_sum '[Na1 Hf2 Cd1 Br1]' _cell_volume [137.3069] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Hf Hf1 2 0.0000 0.5000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005590170
Ac6FePt2
data_[Ac12Fe2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Fe 1.8300 1.4000 0.8525 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2061] _cell_length_b [7.8443] _cell_length_c [12.6141] _cell_angle_alpha [90.0000] _cell_angle_beta [120.1270] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ac6FePt2] _chemical_formula_sum '[Ac12 Fe2 Pt4]' _cell_volume [616.7175] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0837 0.0503 0.2434 1 Ac Ac1 4 0.2476 0.6870 0.0783 1 Ac Ac2 4 0.3778 0.1795 0.0630 1 Fe Fe3 2 0.0000 0.0000 0.0000 1 Pt Pt4 4 0.3289 0.1127 0.7752 1 ]
OQMD
24583
Cs2Gd6Te7N2
data_[Cs4Gd12Te14N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Gd 1.2000 1.8000 1.0750 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [24.2696] _cell_length_b [4.2519] _cell_length_c [11.5263] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7042] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Gd6Te7N2] _chemical_formula_sum '[Cs4 Gd12 Te14 N4]' _cell_volume [1155.5689] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0662 0.0000 0.6986 1 Gd Gd1 4 0.0905 0.5000 0.1366 1 Gd Gd2 4 0.1645 0.0000 0.3894 1 Gd Gd3 4 0.2151 0.0000 0.1302 1 Te Te4 4 0.0754 0.5000 0.4042 1 Te Te5 4 0.1640 0.5000 0.9428 1 Te Te6 4 0.2412 0.0000 0.6616 1 Te Te7 2 0.0000 0.0000 0.0000 1 N N8 4 0.1370 0.0000 0.1942 1 ]
ALEX_PBE
agm003994094
MgCo2Hg
data_[Mg1Co2Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0028] _cell_length_b [3.0028] _cell_length_c [6.8968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgCo2Hg] _chemical_formula_sum '[Mg1 Co2 Hg1]' _cell_volume [62.1877] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.7908 1 Co Co1 1 0.0000 0.0000 0.0382 1 Co Co2 1 0.5000 0.5000 0.1987 1 Hg Hg3 1 0.0000 0.0000 0.4723 1 ]
ALEX_PBE
agm004363034
LiTe2Br
data_[Li2Te4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.0956] _cell_length_b [5.3119] _cell_length_c [14.0980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LiTe2Br] _chemical_formula_sum '[Li2 Te4 Br2]' _cell_volume [306.7084] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0757 1 Te Te1 2 0.0000 0.0000 0.1542 1 Te Te2 2 0.0000 0.5000 0.7944 1 Br Br3 2 0.0000 0.0000 0.4757 1 ]
ALEX_PBE
agm001394649
TmLuThTl
data_[Tm4Lu4Th4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7144] _cell_length_b [7.7144] _cell_length_c [7.7144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmLuThTl] _chemical_formula_sum '[Tm4 Lu4 Th4 Tl4]' _cell_volume [459.0957] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.0000 0.0000 0.5000 1 Th Th2 4 0.2500 0.2500 0.7500 1 Tl Tl3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004791513
Ho4CuHgRu2
data_[Ho12Cu3Hg3Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9208] _cell_length_b [4.9208] _cell_length_c [24.1639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho4CuHgRu2] _chemical_formula_sum '[Ho12 Cu3 Hg3 Ru6]' _cell_volume [506.7321] _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 [ Ho Ho0 6 0.0000 0.0000 0.1286 1 Ho Ho1 6 0.0000 0.0000 0.3796 1 Cu Cu2 3 -0.0000 -0.0000 0.5000 1 Hg Hg3 3 0.0000 0.0000 0.0000 1 Ru Ru4 6 0.0000 0.0000 0.2495 1 ]
ALEX_PBE
agm004491823
Cs3Sn2Br3Cl4
data_[Cs6Sn4Br6Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.6322] _cell_length_b [5.9013] _cell_length_c [29.2363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Cs3Sn2Br3Cl4] _chemical_formula_sum '[Cs6 Sn4 Br6 Cl8]' _cell_volume [971.7283] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.1837 1 Cs Cs1 2 0.0000 0.5000 0.0000 1 Sn Sn2 4 0.0000 0.5000 0.3956 1 Br Br3 4 0.0000 0.0000 0.4009 1 Br Br4 2 0.0000 0.5000 0.5000 1 Cl Cl5 4 0.0000 0.0000 0.1056 1 Cl Cl6 4 0.0000 0.5000 0.3017 1 ]
ALEX_PBE
agm004450239
BeRh
data_[Be6Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.0031] _cell_length_b [6.0031] _cell_length_c [6.0031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [BeRh] _chemical_formula_sum '[Be6 Rh6]' _cell_volume [216.3317] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 6 0.0000 0.5000 0.2500 1 Rh Rh1 6 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm005944775
DyTm3Ag4
data_[Dy1Tm3Ag4] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.5630] _cell_length_b [5.1192] _cell_length_c [10.2340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [DyTm3Ag4] _chemical_formula_sum '[Dy1 Tm3 Ag4]' _cell_volume [186.6656] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Tm Tm1 2 0.0000 0.5000 0.2509 1 Tm Tm2 1 0.0000 0.0000 0.5000 1 Ag Ag3 2 0.5000 0.0000 0.2535 1 Ag Ag4 1 0.5000 0.5000 0.0000 1 Ag Ag5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006046292
Sm(Cd3Hg4)2
data_[Sm3Cd18Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.2630] _cell_length_b [9.2630] _cell_length_c [15.4344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sm(Cd3Hg4)2] _chemical_formula_sum '[Sm3 Cd18 Hg24]' _cell_volume [1146.9021] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0000 0.0000 0.0000 1 Cd Cd1 18 0.0099 0.8070 0.3884 1 Hg Hg2 18 0.0094 0.7198 0.8870 1 Hg Hg3 6 0.0000 0.0000 0.2234 1 ]
ALEX_PBE
agm004255173
InCoSe2
data_[In2Co2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9331] _cell_length_b [3.2078] _cell_length_c [17.7822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [InCoSe2] _chemical_formula_sum '[In2 Co2 Se4]' _cell_volume [167.3076] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.6863 1 Co Co1 2 0.0000 0.0000 0.4250 1 Se Se2 2 0.0000 0.0000 0.8600 1 Se Se3 2 0.0000 0.5000 0.5255 1 ]
ALEX_PBE
agm003593749
Dy(ZnPd)4
data_[Dy2Zn8Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [8.0162] _cell_length_b [8.0162] _cell_length_c [4.7803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Dy(ZnPd)4] _chemical_formula_sum '[Dy2 Zn8 Pd8]' _cell_volume [307.1827] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Zn Zn1 8 0.1210 0.2336 0.5000 1 Pd Pd2 8 0.0730 0.3486 0.0000 1 ]
ALEX_PBE
agm003967420
TlTcRu2
data_[Tl2Tc2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8766] _cell_length_b [3.8766] _cell_length_c [8.4700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TlTcRu2] _chemical_formula_sum '[Tl2 Tc2 Ru4]' _cell_volume [127.2878] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.5000 1 Tc Tc1 2 0.0000 0.5000 0.7500 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 Ru Ru3 2 0.0000 0.5000 0.2500 1 ]
OQMD
1530693
Ac2ErTl
data_[Ac2Er1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8510] _cell_length_b [4.8510] _cell_length_c [6.8166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac2ErTl] _chemical_formula_sum '[Ac2 Er1 Tl1]' _cell_volume [160.4091] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5000 1 Ac Ac1 1 0.5000 0.5000 0.0000 1 Er Er2 1 0.0000 0.0000 0.0000 1 Tl Tl3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003782931
LiCuSe2
data_[Li2Cu2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3180] _cell_length_b [7.1329] _cell_length_c [2.8794] _cell_angle_alpha [90.0000] _cell_angle_beta [104.8656] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiCuSe2] _chemical_formula_sum '[Li2 Cu2 Se4]' _cell_volume [145.2679] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.5000 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 Se Se2 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE
agm006044922
Ba4Tl2Pt
data_[Ba8Tl4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.1403] _cell_length_b [4.6616] _cell_length_c [10.2872] _cell_angle_alpha [90.0000] _cell_angle_beta [124.2668] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba4Tl2Pt] _chemical_formula_sum '[Ba8 Tl4 Pt2]' _cell_volume [600.0185] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0832 0.0000 0.3607 1 Ba Ba1 4 0.1629 0.5000 0.0684 1 Tl Tl2 4 0.1219 0.5000 0.6656 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005882979
NdMnTe3
data_[Nd4Mn4Te12] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [12.3538] _cell_length_b [7.6980] _cell_length_c [6.2409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [NdMnTe3] _chemical_formula_sum '[Nd4 Mn4 Te12]' _cell_volume [593.5007] _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 0.3358 0.0545 0.7500 1 Mn Mn1 4 0.0757 0.2500 0.0000 1 Te Te2 4 0.0827 0.5669 0.2500 1 Te Te3 4 0.2383 0.0705 0.2500 1 Te Te4 4 0.4631 0.7500 0.0000 1 ]
ALEX_PBE
agm001033490
PrSI
data_[Pr2S2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.3497] _cell_length_b [4.5016] _cell_length_c [7.8108] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8791] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PrSI] _chemical_formula_sum '[Pr2 S2 I2]' _cell_volume [211.2538] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3654 0.7500 0.7691 1 S S1 2 0.2630 0.2500 0.9286 1 I I2 2 0.2222 0.2500 0.4176 1 ]
ALEX_SCAN
agm003928860
Ta2SiP
data_[Ta8Si4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 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 [6.2819] _cell_length_b [6.2819] _cell_length_c [6.2819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ta2SiP] _chemical_formula_sum '[Ta8 Si4 P4]' _cell_volume [247.8928] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.2500 0.2500 0.7500 1 Si Si2 4 0.2500 0.2500 0.2500 1 P P3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005974390
Ce(BeRh)2
data_[Ce2Be4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0603] _cell_length_b [4.0603] _cell_length_c [9.1722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Ce(BeRh)2] _chemical_formula_sum '[Ce2 Be4 Rh4]' _cell_volume [151.2163] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.2415 1 Be Be1 2 0.0000 0.0000 0.5000 1 Be Be2 2 0.0000 0.5000 0.8811 1 Rh Rh3 2 0.0000 0.0000 0.0000 1 Rh Rh4 2 0.0000 0.5000 0.6211 1 ]
ALEX_PBE
agm003489452
Ag6Bi2Sb
data_[Ag12Bi4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0197] _cell_length_b [5.8902] _cell_length_c [5.1941] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6408] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag6Bi2Sb] _chemical_formula_sum '[Ag12 Bi4 Sb2]' _cell_volume [440.2687] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 8 0.1610 0.2476 0.2996 1 Ag Ag1 4 0.0000 0.2508 0.5000 1 Bi Bi2 4 0.1772 0.5000 0.8163 1 Sb Sb3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003854928
ZnOsAu2
data_[Zn1Os1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7527] _cell_length_b [3.9800] _cell_length_c [5.9236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZnOsAu2] _chemical_formula_sum '[Zn1 Os1 Au2]' _cell_volume [64.8983] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.7309 1 Os Os1 1 0.0000 0.0000 0.5165 1 Au Au2 1 0.0000 0.0000 0.9884 1 Au Au3 1 0.5000 0.5000 0.2641 1 ]
ALEX_PBE
agm005438969
SiAg4Sb
data_[Si4Ag16Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8469] _cell_length_b [7.8469] _cell_length_c [7.8469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SiAg4Sb] _chemical_formula_sum '[Si4 Ag16 Sb4]' _cell_volume [483.1669] _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 [ Si Si0 4 0.0000 0.0000 0.0000 1 Ag Ag1 16 0.1253 0.1253 0.6253 1 Sb Sb2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002539578
BaN3O
data_[Ba1N3O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0173] _cell_length_b [4.0173] _cell_length_c [4.0173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaN3O] _chemical_formula_sum '[Ba1 N3 O1]' _cell_volume [64.8334] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 N N1 3 0.0000 0.0000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005044100
LaGa3RuRh
data_[La4Ga12Ru4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.8358] _cell_length_b [10.7142] _cell_length_c [6.0370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaGa3RuRh] _chemical_formula_sum '[La4 Ga12 Ru4 Rh4]' _cell_volume [506.8297] _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 0.2597 0.2500 1 Ga Ga1 8 0.2480 0.5000 0.0000 1 Ga Ga2 4 0.0000 0.2420 0.7500 1 Ru Ru3 4 0.0000 0.4604 0.7500 1 Rh Rh4 4 0.0000 0.0226 0.7500 1 ]
OQMD
380358
NbTcAs2
data_[Nb4Tc4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2972] _cell_length_b [6.2972] _cell_length_c [6.2972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbTcAs2] _chemical_formula_sum '[Nb4 Tc4 As8]' _cell_volume [249.7185] _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 [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 As As2 8 0.2500 0.2500 0.2500 1 ]
OQMD
994014
SrTiW
data_[Sr4Ti4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6417] _cell_length_b [6.6417] _cell_length_c [6.6417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTiW] _chemical_formula_sum '[Sr4 Ti4 W4]' _cell_volume [292.9756] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.7500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 W W2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002977920
Hf(TlGa)2
data_[Hf2Tl4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3271] _cell_length_b [7.3271] _cell_length_c [4.1856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf(TlGa)2] _chemical_formula_sum '[Hf2 Tl4 Ga4]' _cell_volume [224.7094] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.1786 0.6786 0.5000 1 Ga Ga2 4 0.1280 0.3720 0.0000 1 ]
OQMD
909374
GeBMo
data_[Ge4B4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.3950] _cell_length_b [5.3950] _cell_length_c [5.3950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GeBMo] _chemical_formula_sum '[Ge4 B4 Mo4]' _cell_volume [157.0249] _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 [ Ge Ge0 4 0.2500 0.2500 0.7500 1 B B1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001536750
Rb2BaCaSi
data_[Rb2Ba1Ca1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.0454] _cell_length_b [8.0454] _cell_length_c [7.3872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2BaCaSi] _chemical_formula_sum '[Rb2 Ba1 Ca1 Si1]' _cell_volume [478.1622] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Ca Ca2 1 0.0000 0.0000 0.5000 1 Si Si3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003486204
Ho(NpS3)2
data_[Ho2Np4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3594] _cell_length_b [5.0946] _cell_length_c [8.7374] _cell_angle_alpha [90.0000] _cell_angle_beta [127.3808] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho(NpS3)2] _chemical_formula_sum '[Ho2 Np4 S12]' _cell_volume [472.5410] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.5000 1 Np Np1 4 0.1827 0.0000 0.1076 1 S S2 4 0.0400 0.0000 0.2243 1 S S3 4 0.1275 0.5000 0.5484 1 S S4 4 0.2437 0.5000 0.1246 1 ]
ALEX_PBE
agm005057206
Pm4AlHgO
data_[Pm16Al4Hg4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7851] _cell_length_b [16.0278] _cell_length_c [6.7934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pm4AlHgO] _chemical_formula_sum '[Pm16 Al4 Hg4 O4]' _cell_volume [738.7841] _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 8 0.2500 0.2500 0.0000 1 Pm Pm1 4 0.0000 0.0750 0.2500 1 Pm Pm2 4 0.0000 0.4249 0.2500 1 Al Al3 4 0.0000 0.3830 0.7500 1 Hg Hg4 4 0.0000 0.1161 0.7500 1 O O5 4 0.0000 0.2461 0.2500 1 ]
OQMD
998116
LiVOsPb
data_[Li4V4Os4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2661] _cell_length_b [6.2661] _cell_length_c [6.2661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiVOsPb] _chemical_formula_sum '[Li4 V4 Os4 Pb4]' _cell_volume [246.0266] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 V V1 4 0.2500 0.2500 0.7500 1 Os Os2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005625388
ScTiAl
data_[Sc2Ti2Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7149] _cell_length_b [4.7149] _cell_length_c [5.8725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ScTiAl] _chemical_formula_sum '[Sc2 Ti2 Al2]' _cell_volume [113.0576] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Ti Ti1 2 0.3333 0.6667 0.2500 1 Al Al2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm003763240
CaHoBr6
data_[Ca1Ho1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1073] _cell_length_b [7.1602] _cell_length_c [7.3680] _cell_angle_alpha [65.9795] _cell_angle_beta [62.1846] _cell_angle_gamma [60.6075] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CaHoBr6] _chemical_formula_sum '[Ca1 Ho1 Br6]' _cell_volume [281.1222] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Ho Ho1 1 0.5000 0.5000 0.5000 1 Br Br2 2 0.0737 0.7489 0.7330 1 Br Br3 2 0.2947 0.5789 0.2130 1 Br Br4 2 0.3982 0.1195 0.7222 1 ]
ALEX_PBE
agm005454065
LiHg4Sb
data_[Li4Hg16Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5095] _cell_length_b [8.5095] _cell_length_c [8.5095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiHg4Sb] _chemical_formula_sum '[Li4 Hg16 Sb4]' _cell_volume [616.1862] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 Hg Hg1 16 0.1248 0.1248 0.6248 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002649016
TePbBr2
data_[Te4Pb4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5900] _cell_length_b [7.5900] _cell_length_c [7.5900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TePbBr2] _chemical_formula_sum '[Te4 Pb4 Br8]' _cell_volume [437.2465] _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 [ Te Te0 4 0.0000 0.0000 0.5000 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 Br Br2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003621587
CdIn2Au
data_[Cd2In4Au2] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.1388] _cell_length_b [8.7179] _cell_length_c [5.4455] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0308] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CdIn2Au] _chemical_formula_sum '[Cd2 In4 Au2]' _cell_volume [187.8662] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4268 0.2500 0.3821 1 In In1 4 0.1524 0.0442 0.7727 1 Au Au2 2 0.2747 0.7500 0.0443 1 ]
OQMD
927431
DyUPd
data_[Dy4U4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 U 1.3800 1.7500 0.9913 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5909] _cell_length_b [6.5909] _cell_length_c [6.5909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyUPd] _chemical_formula_sum '[Dy4 U4 Pd4]' _cell_volume [286.3137] _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 [ Dy Dy0 4 0.0000 0.0000 0.0000 1 U U1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004842105
La4TlPI2
data_[La4Tl1P1I2] 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 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9450] _cell_length_b [4.3206] _cell_length_c [8.2315] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1917] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La4TlPI2] _chemical_formula_sum '[La4 Tl1 P1 I2]' _cell_volume [269.9397] _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 0.2671 0.5000 0.2183 1 La La1 2 0.2874 0.0000 0.7984 1 Tl Tl2 1 0.0000 0.0000 0.0000 1 P P3 1 0.5000 0.5000 0.0000 1 I I4 1 0.0000 0.5000 0.5000 1 I I5 1 0.5000 0.0000 0.5000 1 ]