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alldb_clean

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8.78k
ALEX_PBE
agm005596053
La6Tl2Fe
data_[La12Tl4Fe2] 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 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7916] _cell_length_b [7.3981] _cell_length_c [7.4309] _cell_angle_alpha [90.0000] _cell_angle_beta [125.3653] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6Tl2Fe] _chemical_formula_sum '[La12 Tl4 Fe2]' _cell_volume [573.4578] _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 0.0216 0.2506 0.2702 1 La La1 4 0.2467 0.0000 0.7915 1 Tl Tl2 4 0.2481 0.5000 0.7472 1 Fe Fe3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004843105
La2TbDySb4
data_[La2Tb1Dy1Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7995] _cell_length_b [4.5164] _cell_length_c [7.8179] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5202] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La2TbDySb4] _chemical_formula_sum '[La2 Tb1 Dy1 Sb4]' _cell_volume [259.5619] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 La La1 1 0.0000 0.5000 0.5000 1 Tb Tb2 1 0.5000 0.5000 0.0000 1 Dy Dy3 1 0.5000 0.0000 0.5000 1 Sb Sb4 2 0.2627 0.0000 0.7536 1 Sb Sb5 2 0.2630 0.5000 0.2548 1 ]
OQMD
1359835
AcGe3O
data_[Ac1Ge3O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6538] _cell_length_b [4.6538] _cell_length_c [4.6538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AcGe3O] _chemical_formula_sum '[Ac1 Ge3 O1]' _cell_volume [100.7940] _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 0.0000 1 Ge Ge1 3 0.0000 0.5000 0.5000 1 O O2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004589958
RbFe2C2O7
data_[Rb3Fe6C6O21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [5.1237] _cell_length_b [5.1237] _cell_length_c [28.1528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [RbFe2C2O7] _chemical_formula_sum '[Rb3 Fe6 C6 O21]' _cell_volume [640.0647] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.0000 1 Fe Fe1 6 0.0000 0.0000 0.4354 1 C C2 6 0.0000 0.0000 0.2604 1 O O3 18 0.0406 0.2709 0.2615 1 O O4 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005832679
Tl2GeAu4
data_[Tl8Ge4Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [17.5082] _cell_length_b [6.9843] _cell_length_c [6.0025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tl2GeAu4] _chemical_formula_sum '[Tl8 Ge4 Au16]' _cell_volume [733.9943] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.1875 0.2909 0.2500 1 Ge Ge1 4 0.0000 0.2283 0.7500 1 Au Au2 8 0.0847 0.0000 0.0000 1 Au Au3 8 0.1521 0.3086 0.7500 1 ]
ALEX_PBE
agm001261734
LaHRu
data_[La1H1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.6916] _cell_length_b [3.6916] _cell_length_c [4.1259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LaHRu] _chemical_formula_sum '[La1 H1 Ru1]' _cell_volume [48.6949] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.3333 0.6667 0.0000 1 Ru Ru1 1 0.0000 0.0000 0.5000 1 H H2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm004515482
La2PrSi3Pt4
data_[La2Pr1Si3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3441] _cell_length_b [4.3441] _cell_length_c [11.0832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2PrSi3Pt4] _chemical_formula_sum '[La2 Pr1 Si3 Pt4]' _cell_volume [209.1501] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.2755 1 Pr Pr1 1 0.5000 0.5000 0.0000 1 Si Si2 2 0.0000 0.5000 0.6116 1 Si Si3 1 0.0000 0.0000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.8274 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002141291
CaInCu
data_[Ca4In4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1746] _cell_length_b [4.4398] _cell_length_c [8.0656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaInCu] _chemical_formula_sum '[Ca4 In4 Cu4]' _cell_volume [256.9245] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0262 0.7500 0.3191 1 In In1 4 0.1555 0.7500 0.9371 1 Cu Cu2 4 0.2184 0.2500 0.1220 1 ]
ALEX_PBE
agm005404939
RbCd6
data_[Rb2Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.1039] _cell_length_b [8.1039] _cell_length_c [8.1039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [RbCd6] _chemical_formula_sum '[Rb2 Cd12]' _cell_volume [532.2183] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Cd Cd1 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm006053640
Pm4Sm6Ho
data_[Pm8Sm12Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.6869] _cell_length_b [6.6869] _cell_length_c [17.2135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Pm4Sm6Ho] _chemical_formula_sum '[Pm8 Sm12 Ho2]' _cell_volume [769.7000] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.1888 0.1888 0.1762 1 Sm Sm1 8 0.1771 0.1771 0.3731 1 Sm Sm2 4 0.0000 0.5000 0.0000 1 Ho Ho3 2 0.0000 0.0000 0.0000 1 ]
OQMD
391829
NpV2Co
data_[Np4V8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0328] _cell_length_b [6.0328] _cell_length_c [6.0328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NpV2Co] _chemical_formula_sum '[Np4 V8 Co4]' _cell_volume [219.5631] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.0000 0.0000 1 V V1 8 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004376184
MnTe2Br
data_[Mn1Te2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1003] _cell_length_b [4.2301] _cell_length_c [6.1632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MnTe2Br] _chemical_formula_sum '[Mn1 Te2 Br1]' _cell_volume [106.8987] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1 Te Te1 1 0.0000 0.5000 0.0000 1 Te Te2 1 0.5000 0.0000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002551079
NbCd3Ag
data_[Nb1Cd3Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9841] _cell_length_b [4.9841] _cell_length_c [4.9841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbCd3Ag] _chemical_formula_sum '[Nb1 Cd3 Ag1]' _cell_volume [123.8126] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Cd Cd1 3 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002624716
YSb3Ru
data_[Y1Sb3Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1746] _cell_length_b [5.1746] _cell_length_c [5.1746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YSb3Ru] _chemical_formula_sum '[Y1 Sb3 Ru1]' _cell_volume [138.5562] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Sb Sb1 3 0.0000 0.5000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006127061
SmPa4Se5
data_[Sm2Pa8Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0253] _cell_length_b [3.9403] _cell_length_c [10.1782] _cell_angle_alpha [90.0000] _cell_angle_beta [121.0370] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmPa4Se5] _chemical_formula_sum '[Sm2 Pa8 Se10]' _cell_volume [481.9557] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0977 0.5000 0.4009 1 Pa Pa2 4 0.2009 0.0000 0.7941 1 Se Se3 4 0.1029 0.5000 0.8997 1 Se Se4 4 0.1981 0.0000 0.3028 1 Se Se5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001917425
UInNiPd
data_[U4In4Ni4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6951] _cell_length_b [6.6951] _cell_length_c [6.6951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [UInNiPd] _chemical_formula_sum '[U4 In4 Ni4 Pd4]' _cell_volume [300.1025] _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 [ U U0 4 0.2500 0.2500 0.7500 1 In In1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001183061
PrNdTh4
data_[Pr4Nd4Th16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.4568] _cell_length_b [9.4568] _cell_length_c [9.4568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrNdTh4] _chemical_formula_sum '[Pr4 Nd4 Th16]' _cell_volume [845.7205] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.5000 1 Nd Nd1 4 0.2500 0.2500 0.2500 1 Th Th2 16 0.1249 0.1249 0.8751 1 ]
ALEX_PBE
agm006052297
Ba4HgI2
data_[Ba16Hg4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6176] _cell_length_b [16.1922] _cell_length_c [17.8803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ba4HgI2] _chemical_formula_sum '[Ba16 Hg4 I8]' _cell_volume [1336.8984] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.0000 0.3036 0.6359 1 Ba Ba1 4 0.0000 0.0000 0.0000 1 Ba Ba2 4 0.0000 0.4326 0.2500 1 Hg Hg3 4 0.0000 0.0941 0.2500 1 I I4 8 0.0000 0.3479 0.0621 1 ]
OQMD
472415
LuMn2Ir
data_[Lu4Mn8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3171] _cell_length_b [6.3171] _cell_length_c [6.3171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LuMn2Ir] _chemical_formula_sum '[Lu4 Mn8 Ir4]' _cell_volume [252.0853] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.0000 1 Mn Mn1 8 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005488422
Mg3Te4
data_[Mg3Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.9642] _cell_length_b [5.9642] _cell_length_c [6.0408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Mg3Te4] _chemical_formula_sum '[Mg3 Te4]' _cell_volume [186.0947] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.5000 0.0000 1 Te Te1 2 0.0000 0.0000 0.2550 1 Te Te2 2 0.3333 0.6667 0.5000 1 ]
OQMD
1548835
Cs2RbNbBr6
data_[Cs8Rb4Nb4Br24] 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 Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.7108] _cell_length_b [11.7108] _cell_length_c [11.7108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2RbNbBr6] _chemical_formula_sum '[Cs8 Rb4 Nb4 Br24]' _cell_volume [1606.0655] _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 8 0.2500 0.2500 0.2500 1 Rb Rb1 4 0.0000 0.0000 0.5000 1 Nb Nb2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2258 1 ]
OQMD
494353
SrCaSn2
data_[Sr4Ca4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8808] _cell_length_b [7.8808] _cell_length_c [7.8808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrCaSn2] _chemical_formula_sum '[Sr4 Ca4 Sn8]' _cell_volume [489.4544] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Sn Sn2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005978493
Nb3V3Tc
data_[Nb9V9Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.4413] _cell_length_b [8.4413] _cell_length_c [5.6358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Nb3V3Tc] _chemical_formula_sum '[Nb9 V9 Tc3]' _cell_volume [347.7780] _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 [ Nb Nb0 9 0.1887 0.3775 0.0399 1 V V1 9 0.1705 0.3409 0.5636 1 Tc Tc2 3 0.0000 0.0000 0.7571 1 ]
ALEX_PBE
agm001358047
ThInNiPd
data_[Th4In4Ni4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8680] _cell_length_b [6.8680] _cell_length_c [6.8680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThInNiPd] _chemical_formula_sum '[Th4 In4 Ni4 Pd4]' _cell_volume [323.9546] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.2500 0.2500 0.7500 1 In In1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001923795
GdTmPuTh
data_[Gd4Tm4Pu4Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8573] _cell_length_b [7.8573] _cell_length_c [7.8573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdTmPuTh] _chemical_formula_sum '[Gd4 Tm4 Pu4 Th4]' _cell_volume [485.0785] _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 [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.2500 0.2500 0.2500 1 Pu Pu2 4 0.2500 0.2500 0.7500 1 Th Th3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003440747
Pm(Y2Ho)2
data_[Pm2Y8Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.0470] _cell_length_b [6.6390] _cell_length_c [11.6291] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0149] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pm(Y2Ho)2] _chemical_formula_sum '[Pm2 Y8 Ho4]' _cell_volume [452.9613] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0391 0.7500 0.8655 1 Y Y1 4 0.3418 0.0073 0.7098 1 Y Y2 2 0.1412 0.7500 0.1630 1 Y Y3 2 0.2725 0.2500 0.4199 1 Ho Ho4 2 0.1644 0.7500 0.4478 1 Ho Ho5 2 0.4014 0.2500 0.0100 1 ]
ALEX_PBE
agm004815880
Ba2TbYSe4
data_[Ba2Tb1Y1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4314] _cell_length_b [4.3032] _cell_length_c [7.7964] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6436] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ba2TbYSe4] _chemical_formula_sum '[Ba2 Tb1 Y1 Se4]' _cell_volume [236.2387] _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 0.5000 0.5000 1 Ba Ba1 1 0.5000 0.0000 0.5000 1 Tb Tb2 1 0.5000 0.5000 0.0000 1 Y Y3 1 0.0000 0.0000 0.0000 1 Se Se4 2 0.2374 0.5000 0.2127 1 Se Se5 2 0.2618 0.0000 0.7871 1 ]
ALEX_PBE
agm001186476
TmHfTa4
data_[Tm4Hf4Ta16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9405] _cell_length_b [7.9405] _cell_length_c [7.9405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmHfTa4] _chemical_formula_sum '[Tm4 Hf4 Ta16]' _cell_volume [500.6648] _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 0.7500 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Ta Ta2 16 0.1250 0.1250 0.1250 1 ]
ALEX_PBE
agm004186913
InFe2Re
data_[In2Fe4Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.1414] _cell_length_b [2.8714] _cell_length_c [4.5895] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5161] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [InFe2Re] _chemical_formula_sum '[In2 Fe4 Re2]' _cell_volume [115.4960] _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 0.0063 0.5000 0.5225 1 Fe Fe1 2 0.2670 0.0000 0.7647 1 Fe Fe2 2 0.4925 0.5000 0.0108 1 Re Re3 2 0.2342 0.5000 0.2020 1 ]
ALEX_SCAN
agm003166043
AlInAg2
data_[Al2In2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1797] _cell_length_b [2.9807] _cell_length_c [5.4193] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7524] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AlInAg2] _chemical_formula_sum '[Al2 In2 Ag4]' _cell_volume [144.6231] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 In In1 2 0.0000 0.5000 0.5000 1 Ag Ag2 4 0.2404 0.5000 0.2286 1 ]
OQMD
955365
CsTbPm
data_[Cs4Tb4Pm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8753] _cell_length_b [7.8753] _cell_length_c [7.8753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsTbPm] _chemical_formula_sum '[Cs4 Tb4 Pm4]' _cell_volume [488.4372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Tb Tb1 4 0.2500 0.2500 0.2500 1 Pm Pm2 4 0.2500 0.2500 0.7500 1 ]
OQMD
1721711
ScV2IrO6
data_[Sc4V8Ir4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8384] _cell_length_b [7.8384] _cell_length_c [7.8384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScV2IrO6] _chemical_formula_sum '[Sc4 V8 Ir4 O24]' _cell_volume [481.5893] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 V V1 8 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2450 1 ]
ALEX_PBE
agm003306166
Ho2Pa2Os3
data_[Ho4Pa4Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pa 1.5000 1.8000 1.0400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3186] _cell_length_b [4.7703] _cell_length_c [5.1617] _cell_angle_alpha [90.0000] _cell_angle_beta [94.4407] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho2Pa2Os3] _chemical_formula_sum '[Ho4 Pa4 Os6]' _cell_volume [326.9576] _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 4 0.0919 0.5000 0.3059 1 Pa Pa1 4 0.1583 0.0000 0.8399 1 Os Os2 4 0.2231 0.0000 0.3146 1 Os Os3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005607331
Ce3(Ga2Ag)2
data_[Ce6Ga8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7963] _cell_length_b [4.6727] _cell_length_c [8.7471] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4594] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3(Ga2Ag)2] _chemical_formula_sum '[Ce6 Ga8 Ag4]' _cell_volume [398.4159] _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 0.1730 0.5000 0.1624 1 Ce Ce1 2 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.0324 0.0000 0.8707 1 Ga Ga3 4 0.2372 0.5000 0.5702 1 Ag Ag4 4 0.1008 0.5000 0.7701 1 ]
ALEX_SCAN
agm004297762
PPt2Se
data_[P1Pt2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.8272] _cell_length_b [4.4758] _cell_length_c [4.9227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [PPt2Se] _chemical_formula_sum '[P1 Pt2 Se1]' _cell_volume [62.2922] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 1 0.0000 0.5000 0.0000 1 Pt Pt1 1 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.5000 0.0000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
MP
mp-542099
Cs4PbO4
data_[Cs16Pb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.0850] _cell_length_b [7.5585] _cell_length_c [11.9623] _cell_angle_alpha [90.0000] _cell_angle_beta [111.0830] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs4PbO4] _chemical_formula_sum '[Cs16 Pb4 O16]' _cell_volume [1019.5513] _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 0.0629 0.5848 0.7000 1 Cs Cs1 4 0.1553 0.1131 0.5831 1 Cs Cs2 4 0.3712 0.1645 0.3929 1 Cs Cs3 4 0.4216 0.6791 0.2892 1 Pb Pb4 4 0.2415 0.6241 0.4905 1 O O5 4 0.0754 0.7355 0.4734 1 O O6 4 0.2144 0.0168 0.8297 1 O O7 4 0.3111 0.0353 0.1470 1 O O8 4 0.3636 0.6666 0.0091 1 ]
ALEX_PBE
agm002648653
CdSnBr2
data_[Cd4Sn4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6948] _cell_length_b [7.6948] _cell_length_c [7.6948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdSnBr2] _chemical_formula_sum '[Cd4 Sn4 Br8]' _cell_volume [455.6082] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Br Br2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002220664
BaMgIn
data_[Ba4Mg4In4] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.6381] _cell_length_b [5.2446] _cell_length_c [8.5001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaMgIn] _chemical_formula_sum '[Ba4 Mg4 In4]' _cell_volume [385.0817] _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 0.0014 0.7500 0.6901 1 Mg Mg1 4 0.1654 0.7500 0.0808 1 In In2 4 0.1920 0.2500 0.9042 1 ]
ALEX_PBE
agm003422971
PrEr3Zn2
data_[Pr1Er3Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5512] _cell_length_b [3.5512] _cell_length_c [12.2954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrEr3Zn2] _chemical_formula_sum '[Pr1 Er3 Zn2]' _cell_volume [155.0608] _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 0.5000 1 Er Er1 2 0.5000 0.5000 0.2845 1 Er Er2 1 0.5000 0.5000 0.0000 1 Zn Zn3 2 0.0000 0.0000 0.1416 1 ]
ALEX_PBE
agm001961821
TmMgSc2
data_[Tm3Mg3Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3018] _cell_length_b [3.3018] _cell_length_c [32.5393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TmMgSc2] _chemical_formula_sum '[Tm3 Mg3 Sc6]' _cell_volume [307.2110] _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 Mg Mg1 3 -0.0000 -0.0000 0.5000 1 Sc Sc2 6 0.0000 0.0000 0.2483 1 ]
ALEX_SCAN
agm002845319
Li2CuAs
data_[Li8Cu4As4] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1464] _cell_length_b [7.1464] _cell_length_c [4.7480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Li2CuAs] _chemical_formula_sum '[Li8 Cu4 As4]' _cell_volume [242.4854] _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 0.2480 0.7500 0.1250 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001937258
Gd2YLu
data_[Gd6Y3Lu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Y 1.2200 1.8000 1.0400 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5500] _cell_length_b [3.5500] _cell_length_c [34.6260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Gd2YLu] _chemical_formula_sum '[Gd6 Y3 Lu3]' _cell_volume [377.9146] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 6 0.0000 0.0000 0.2487 1 Y Y1 3 0.0000 0.0000 0.0000 1 Lu Lu2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005660188
PuTh2N3
data_[Pu2Th4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6275] _cell_length_b [5.1000] _cell_length_c [10.8432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PuTh2N3] _chemical_formula_sum '[Pu2 Th4 N6]' _cell_volume [200.6014] _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 [ Pu Pu0 2 0.0000 0.0000 0.5000 1 Th Th1 4 0.0000 0.0000 0.1659 1 N N2 4 0.0000 0.5000 0.1641 1 N N3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005101070
SrTmPaO6
data_[Sr1Tm1Pa1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.9548] _cell_length_b [5.9548] _cell_length_c [4.7328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [SrTmPaO6] _chemical_formula_sum '[Sr1 Tm1 Pa1 O6]' _cell_volume [145.3383] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.3333 0.6667 0.5000 1 Tm Tm1 1 0.6667 0.3333 0.5000 1 Pa Pa2 1 0.0000 0.0000 0.0000 1 O O3 6 0.3244 0.0365 0.7458 1 ]
ALEX_PBE
agm002977266
Cd2FeNi2
data_[Cd4Fe2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.1168] _cell_length_b [6.1168] _cell_length_c [4.1468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cd2FeNi2] _chemical_formula_sum '[Cd4 Fe2 Ni4]' _cell_volume [155.1531] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.1731 0.6731 0.5000 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.1341 0.3659 0.0000 1 ]
ALEX_PBE
agm005684354
Sr5(MgCd6)2
data_[Sr10Mg4Cd24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.8714] _cell_length_b [7.9201] _cell_length_c [7.6504] _cell_angle_alpha [90.0000] _cell_angle_beta [92.8969] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr5(MgCd6)2] _chemical_formula_sum '[Sr10 Mg4 Cd24]' _cell_volume [1081.4740] _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 4 0.2042 0.5000 0.0426 1 Sr Sr1 4 0.2424 0.0000 0.4356 1 Sr Sr2 2 0.0000 0.0000 0.5000 1 Mg Mg3 4 0.0000 0.2908 0.0000 1 Cd Cd4 8 0.1058 0.3090 0.3453 1 Cd Cd5 8 0.1393 0.1936 0.7550 1 Cd Cd6 4 0.0465 0.5000 0.6868 1 Cd Cd7 4 0.1018 0.0000 0.0957 1 ]
JARVIS-DFT
JVASP-130535
SrSm3
data_[Sr1Sm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6925] _cell_length_b [3.6925] _cell_length_c [12.1731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SrSm3] _chemical_formula_sum '[Sr1 Sm3]' _cell_volume [143.7350] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Sm Sm1 2 0.3333 0.6667 0.2670 1 Sm Sm2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002935470
Na(AlPd)2
data_[Na2Al4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0367] _cell_length_b [4.0367] _cell_length_c [11.4731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na(AlPd)2] _chemical_formula_sum '[Na2 Al4 Pd4]' _cell_volume [186.9518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.5000 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.3807 1 ]
ALEX_PBE
agm005405698
Na6Nd
data_[Na12Nd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.2275] _cell_length_b [8.2275] _cell_length_c [8.2275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Na6Nd] _chemical_formula_sum '[Na12 Nd2]' _cell_volume [556.9331] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 12 0.0000 0.2500 0.5000 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006003083
La6Pr8Ho
data_[La18Pr24Ho3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.4143] _cell_length_b [9.4143] _cell_length_c [21.4163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La6Pr8Ho] _chemical_formula_sum '[La18 Pr24 Ho3]' _cell_volume [1643.8214] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0508 0.2471 0.7093 1 Pr Pr1 18 0.0801 0.5669 0.8060 1 Pr Pr2 6 0.0000 0.0000 0.4221 1 Ho Ho3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005209599
NdGaNiN
data_[Nd2Ga2Ni2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7232] _cell_length_b [3.7232] _cell_length_c [9.0988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NdGaNiN] _chemical_formula_sum '[Nd2 Ga2 Ni2 N2]' _cell_volume [126.1296] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.8595 1 Ga Ga1 2 0.0000 0.5000 0.3381 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.1206 1 ]
ALEX_PBE
agm001320497
NdYLuTl
data_[Nd4Y4Lu4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Lu 1.2700 1.7500 1.0010 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7863] _cell_length_b [7.7863] _cell_length_c [7.7863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdYLuTl] _chemical_formula_sum '[Nd4 Y4 Lu4 Tl4]' _cell_volume [472.0482] _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 0.2500 0.2500 0.2500 1 Y Y1 4 0.2500 0.2500 0.7500 1 Lu Lu2 4 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001444489
KBaRe2Rh
data_[K1Ba1Re2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6810] _cell_length_b [4.6810] _cell_length_c [5.4676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KBaRe2Rh] _chemical_formula_sum '[K1 Ba1 Re2 Rh1]' _cell_volume [119.8059] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Ba Ba1 1 0.0000 0.0000 0.5000 1 Re Re2 2 0.0000 0.5000 0.0000 1 Rh Rh3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005419371
Ta2As2P
data_[Ta4As4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5913] _cell_length_b [3.5913] _cell_length_c [13.5684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta2As2P] _chemical_formula_sum '[Ta4 As4 P2]' _cell_volume [175.0002] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.3986 1 As As1 4 0.0000 0.5000 0.2500 1 P P2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003944826
Zn2TcTe
data_[Zn4Tc2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0717] _cell_length_b [4.0717] _cell_length_c [8.2386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Zn2TcTe] _chemical_formula_sum '[Zn4 Tc2 Te2]' _cell_volume [136.5829] _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 [ Zn Zn0 2 0.0000 0.0000 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.7500 1 Tc Tc2 2 0.0000 0.5000 0.2500 1 Te Te3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004272881
KAgIr2
data_[K1Ag1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7262] _cell_length_b [5.2299] _cell_length_c [5.2532] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2301] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KAgIr2] _chemical_formula_sum '[K1 Ag1 Ir2]' _cell_volume [73.9302] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.0000 1 Ag Ag1 1 0.0000 0.5000 0.5000 1 Ir Ir2 2 0.1729 0.0000 0.2775 1 ]
ALEX_PBE
agm003563682
Na5In3Sn
data_[Na20In12Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.7667] _cell_length_b [11.1137] _cell_length_c [8.3792] _cell_angle_alpha [90.0000] _cell_angle_beta [115.8759] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na5In3Sn] _chemical_formula_sum '[Na20 In12 Sn4]' _cell_volume [1321.0522] _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 0.2134 0.2159 0.1694 1 Na Na1 4 0.0000 0.2648 0.5000 1 Na Na2 4 0.0531 0.5000 0.2288 1 Na Na3 4 0.2068 0.0000 0.5061 1 In In4 4 0.1183 0.5000 0.6272 1 In In5 4 0.1617 0.5000 0.9985 1 In In6 2 0.0000 0.0000 0.0000 1 In In7 2 0.0000 0.0000 0.5000 1 Sn Sn8 4 0.1372 0.0000 0.8523 1 ]
ALEX_PBE
agm001194794
Ti5P
data_[Ti10P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9107] _cell_length_b [12.9493] _cell_length_c [3.7224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ti5P] _chemical_formula_sum '[Ti10 P2]' _cell_volume [188.5062] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.1538 0.5000 1 Ti Ti1 4 0.0000 0.3356 0.0000 1 Ti Ti2 2 0.0000 0.5000 0.5000 1 P P3 2 0.0000 0.0000 0.0000 1 ]
OQMD
1213937
Sc(GeAu)2
data_[Sc2Ge4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0077] _cell_length_b [4.0077] _cell_length_c [12.2765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc(GeAu)2] _chemical_formula_sum '[Sc2 Ge4 Au4]' _cell_volume [197.1817] _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 Ge Ge1 4 0.0000 0.5000 0.2500 1 Au Au2 4 0.0000 0.0000 0.3931 1 ]
ALEX_PBE
agm005973999
Pu2SeS2
data_[Pu4Se2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1021] _cell_length_b [5.3542] _cell_length_c [12.8771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pu2SeS2] _chemical_formula_sum '[Pu4 Se2 S4]' _cell_volume [282.8247] _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 [ Pu Pu0 4 0.0000 0.5000 0.3395 1 Se Se1 2 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.0000 0.3002 1 ]
ALEX_PBE
agm004987924
CePm(Sm3Ho)2
data_[Ce2Pm2Sm12Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4061] _cell_length_b [6.8650] _cell_length_c [8.9462] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5022] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CePm(Sm3Ho)2] _chemical_formula_sum '[Ce2 Pm2 Sm12 Ho4]' _cell_volume [678.1997] _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 0.0000 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Sm Sm2 8 0.1703 0.2381 0.8022 1 Sm Sm3 4 0.1285 0.5000 0.4157 1 Ho Ho4 4 0.0902 0.0000 0.1636 1 ]
ALEX_PBE
agm003394969
Ti(GaAu)2
data_[Ti3Ga6Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3615] _cell_length_b [4.3615] _cell_length_c [15.6006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ti(GaAu)2] _chemical_formula_sum '[Ti3 Ga6 Au6]' _cell_volume [257.0117] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 -0.0000 -0.0000 0.0000 1 Ga Ga1 6 0.0000 0.0000 0.4059 1 Au Au2 6 0.0000 0.0000 0.2173 1 ]
ALEX_PBE
agm003716164
KTl3Ag
data_[K4Tl12Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.0329] _cell_length_b [4.8633] _cell_length_c [12.7764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [KTl3Ag] _chemical_formula_sum '[K4 Tl12 Ag4]' _cell_volume [623.4059] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1854 0.7500 0.5024 1 Tl Tl1 4 0.0643 0.7500 0.9095 1 Tl Tl2 4 0.1110 0.2500 0.7106 1 Tl Tl3 4 0.1436 0.2500 0.2926 1 Ag Ag4 4 0.1127 0.7500 0.1408 1 ]
OQMD
999792
CdCuMoIr
data_[Cd4Cu4Mo4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2532] _cell_length_b [6.2532] _cell_length_c [6.2532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdCuMoIr] _chemical_formula_sum '[Cd4 Cu4 Mo4 Ir4]' _cell_volume [244.5158] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2500 0.2500 0.7500 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1343554
S5I2
data_[S20I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.7479] _cell_length_b [6.0563] _cell_length_c [10.7692] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3327] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [S5I2] _chemical_formula_sum '[S20 I8]' _cell_volume [872.4975] _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 [ S S0 4 0.0595 0.2106 0.6558 1 S S1 4 0.2108 0.5859 0.0764 1 S S2 4 0.2908 0.0696 0.4730 1 S S3 4 0.2933 0.1064 0.0110 1 S S4 4 0.4865 0.5570 0.1305 1 I I5 4 0.0903 0.5769 0.3626 1 I I6 4 0.4171 0.5355 0.3070 1 ]
ALEX_PBE
agm003068502
BaH3Pd
data_[Ba2H6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.2373] _cell_length_b [4.9352] _cell_length_c [11.1496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [BaH3Pd] _chemical_formula_sum '[Ba2 H6 Pd2]' _cell_volume [178.1372] _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 0.8953 1 H H1 4 0.0000 0.1799 0.5790 1 Pd Pd2 2 0.5000 0.0000 0.5795 1 H H3 2 0.5000 0.0000 0.7391 1 ]
OQMD
1521094
Tm2In
data_[Tm6In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.8026] _cell_length_b [8.8026] _cell_length_c [3.6809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm2In] _chemical_formula_sum '[Tm6 In3]' _cell_volume [247.0086] _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 0.3772 0.5000 1 Tm Tm1 3 0.0000 0.7108 0.0000 1 In In2 2 0.3333 0.6667 0.0000 1 In In3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003703281
VMo12W7
data_[V3Mo36W21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.6556] _cell_length_b [9.6556] _cell_length_c [12.3669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [VMo12W7] _chemical_formula_sum '[V3 Mo36 W21]' _cell_volume [998.5003] _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 [ V V0 3 0.0000 0.0000 0.0000 1 Mo Mo1 18 0.0248 0.5678 0.7038 1 Mo Mo2 18 0.0503 0.4665 0.0885 1 W W3 18 0.0511 0.8659 0.8119 1 W W4 3 -0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002003114
Nb2AgN
data_[Nb6Ag3N3] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0748] _cell_length_b [3.0748] _cell_length_c [24.5493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nb2AgN] _chemical_formula_sum '[Nb6 Ag3 N3]' _cell_volume [201.0076] _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 [ Nb Nb0 6 0.0000 0.0000 0.1173 1 Ag Ag1 3 0.0000 0.0000 0.0000 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002414780
RbBeAg3
data_[Rb1Be1Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8684] _cell_length_b [4.8684] _cell_length_c [4.8684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbBeAg3] _chemical_formula_sum '[Rb1 Be1 Ag3]' _cell_volume [115.3876] _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 Be Be1 1 0.0000 0.0000 0.0000 1 Ag Ag2 3 0.0000 0.0000 0.5000 1 ]
OQMD
1612351
ErTiMo2C3
data_[Er2Ti2Mo4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.2380] _cell_length_b [3.2404] _cell_length_c [5.4407] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7691] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ErTiMo2C3] _chemical_formula_sum '[Er2 Ti2 Mo4 C6]' _cell_volume [182.6857] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.3843 0.0000 0.6944 1 Ti Ti1 2 0.1272 0.5000 0.3053 1 Mo Mo2 2 0.1403 0.0000 0.8406 1 Mo Mo3 2 0.3551 0.5000 0.1491 1 C C4 2 0.0091 0.0000 0.0367 1 C C5 2 0.2252 0.5000 0.7303 1 C C6 2 0.2587 0.0000 0.2437 1 ]
ALEX_PBE
agm004428059
Mg2IrPb
data_[Mg2Ir1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.2096] _cell_length_b [3.9443] _cell_length_c [6.3245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Mg2IrPb] _chemical_formula_sum '[Mg2 Ir1 Pb1]' _cell_volume [80.0658] _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 0.5000 0.2233 1 Mg Mg1 1 0.5000 0.0000 0.9646 1 Ir Ir2 1 0.0000 0.5000 0.7933 1 Pb Pb3 1 0.5000 0.0000 0.5188 1 ]
ALEX_PBE
agm005426921
ScZn4W
data_[Sc4Zn16W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1702] _cell_length_b [7.1702] _cell_length_c [7.1702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScZn4W] _chemical_formula_sum '[Sc4 Zn16 W4]' _cell_volume [368.6324] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.2500 1 Zn Zn1 16 0.1257 0.3743 0.8743 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004826070
AcCe(PrSe2)2
data_[Ac1Ce1Pr2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4523] _cell_length_b [4.2837] _cell_length_c [7.4921] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2097] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcCe(PrSe2)2] _chemical_formula_sum '[Ac1 Ce1 Pr2 Se4]' _cell_volume [225.8552] _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 0.0000 1 Ce Ce1 1 0.0000 0.5000 0.5000 1 Pr Pr2 1 0.5000 0.0000 0.5000 1 Pr Pr3 1 0.5000 0.5000 0.0000 1 Se Se4 2 0.2505 0.0000 0.7430 1 Se Se5 2 0.2563 0.5000 0.2596 1 ]
ALEX_PBE
agm005572336
Pm2Rh2O7
data_[Pm16Rh16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.3953] _cell_length_b [10.3953] _cell_length_c [10.3953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Pm2Rh2O7] _chemical_formula_sum '[Pm16 Rh16 O56]' _cell_volume [1123.3367] _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 [ Pm Pm0 16 0.1250 0.1250 0.6250 1 Rh Rh1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2080 1 O O3 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005944556
Na3Hg3Au
data_[Na12Hg12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4855] _cell_length_b [10.4585] _cell_length_c [6.5910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0580] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Hg3Au] _chemical_formula_sum '[Na12 Hg12 Au4]' _cell_volume [722.7832] _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 0.2493 0.2421 0.7605 1 Na Na1 4 0.0041 0.0000 0.7593 1 Hg Hg2 4 0.0000 0.3038 0.5000 1 Hg Hg3 4 0.0000 0.3422 0.0000 1 Hg Hg4 4 0.2282 0.5000 0.5176 1 Au Au5 4 0.2440 0.5000 0.9839 1 ]
ALEX_PBE
agm003550054
Rb3H4O
data_[Rb6H8O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [23.3105] _cell_length_b [4.0739] _cell_length_c [4.3867] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3659] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3H4O] _chemical_formula_sum '[Rb6 H8 O2]' _cell_volume [413.1466] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1568 0.0000 0.1831 1 Rb Rb1 2 0.0000 0.0000 0.5000 1 H H2 4 0.0436 0.5000 0.9293 1 H H3 4 0.0895 0.5000 0.8319 1 O O4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003865240
ZnCr2Mo
data_[Zn2Cr4Mo2] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6532] _cell_length_b [3.6532] _cell_length_c [8.0070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ZnCr2Mo] _chemical_formula_sum '[Zn2 Cr4 Mo2]' _cell_volume [106.8575] _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 [ Zn Zn0 2 0.0000 0.5000 0.7500 1 Cr Cr1 2 0.0000 0.0000 0.5000 1 Cr Cr2 2 0.0000 0.5000 0.2500 1 Mo Mo3 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004065524
Be2AlNi
data_[Be6Al3Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.5643] _cell_length_b [2.5643] _cell_length_c [22.7474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Be2AlNi] _chemical_formula_sum '[Be6 Al3 Ni3]' _cell_volume [129.5347] _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 [ Be Be0 6 0.0000 0.0000 0.2405 1 Al Al1 3 0.0000 0.0000 0.0000 1 Ni Ni2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
889077
SrInAs
data_[Sr4In4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2820] _cell_length_b [7.2820] _cell_length_c [7.2820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrInAs] _chemical_formula_sum '[Sr4 In4 As4]' _cell_volume [386.1410] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 In In1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002305668
PrPPd
data_[Pr1P1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.1759] _cell_length_b [4.1759] _cell_length_c [3.9585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PrPPd] _chemical_formula_sum '[Pr1 P1 Pd1]' _cell_volume [59.7800] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1 P P1 1 0.3333 0.6667 0.5000 1 Pd Pd2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm001823585
Th3Cd5Te12
data_[Th24Cd40Te96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.7757] _cell_length_b [17.7757] _cell_length_c [17.7757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Th3Cd5Te12] _chemical_formula_sum '[Th24 Cd40 Te96]' _cell_volume [5616.6753] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 24 0.0000 0.2500 0.1250 1 Cd Cd1 24 0.0000 0.2500 0.3750 1 Cd Cd2 16 0.0000 0.0000 0.0000 1 Te Te3 96 0.0200 0.5686 0.3467 1 ]
OQMD
1504482
La2Sm(Ni2Pt)3
data_[La6Sm3Ni18Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1537] _cell_length_b [5.1537] _cell_length_c [25.8250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2Sm(Ni2Pt)3] _chemical_formula_sum '[La6 Sm3 Ni18 Pt9]' _cell_volume [594.0255] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.1376 1 Sm Sm1 3 0.0000 0.0000 0.0000 1 Ni Ni2 18 0.0029 0.5014 0.9176 1 Pt Pt3 6 0.0000 0.0000 0.3326 1 Pt Pt4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002797064
CuBAu2
data_[Cu4B4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.5507] _cell_length_b [7.5507] _cell_length_c [4.3963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CuBAu2] _chemical_formula_sum '[Cu4 B4 Au8]' _cell_volume [250.6460] _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 [ Cu Cu0 4 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.5000 1 Au Au2 8 0.1245 0.2500 0.6250 1 ]
ALEX_PBE
agm002472207
YSn3F
data_[Y1Sn3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9320] _cell_length_b [4.9320] _cell_length_c [4.9320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YSn3F] _chemical_formula_sum '[Y1 Sn3 F1]' _cell_volume [119.9675] _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 Sn Sn1 3 0.0000 0.0000 0.5000 1 F F2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004929949
LiLa2CuPd6
data_[Li3La6Cu3Pd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6423] _cell_length_b [5.6423] _cell_length_c [24.2430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiLa2CuPd6] _chemical_formula_sum '[Li3 La6 Cu3 Pd18]' _cell_volume [668.3884] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 La La1 6 0.0000 0.0000 0.2070 1 Cu Cu2 3 -0.0000 -0.0000 0.5000 1 Pd Pd3 18 0.0052 0.5026 0.7539 1 ]
MP
mp-1219833
Pr3Si3Ni
data_[Pr6Si6Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.0111] _cell_length_b [4.3379] _cell_length_c [18.1232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Pr3Si3Ni] _chemical_formula_sum '[Pr6 Si6 Ni2]' _cell_volume [315.3392] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.9995 1 Pr Pr1 2 0.0000 0.5000 0.3184 1 Pr Pr2 2 0.0000 0.5000 0.6849 1 Si Si3 2 0.0000 0.0000 0.5585 1 Si Si4 2 0.0000 0.5000 0.1386 1 Si Si5 2 0.0000 0.5000 0.8668 1 Ni Ni6 2 0.0000 0.0000 0.4333 1 ]
MP
mp-997034
BaCuO2
data_[Ba4Cu4O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0208] _cell_length_b [16.6461] _cell_length_c [4.0957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaCuO2] _chemical_formula_sum '[Ba4 Cu4 O8]' _cell_volume [274.1290] _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 0.3364 0.2500 1 Cu Cu1 4 0.0000 0.0616 0.2500 1 O O2 4 0.0000 0.0518 0.7500 1 O O3 4 0.0000 0.1757 0.2500 1 ]
ALEX_PBE
agm004716811
Th8Si3Te4S
data_[Th24Si9Te12S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5261] _cell_length_b [8.5261] _cell_length_c [22.2333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th8Si3Te4S] _chemical_formula_sum '[Th24 Si9 Te12 S3]' _cell_volume [1399.7146] _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 [ Th Th0 18 0.0031 0.5015 0.7365 1 Th Th1 6 0.0000 0.0000 0.2628 1 Si Si2 9 0.0000 0.5000 0.0000 1 Te Te3 9 0.0000 0.5000 0.5000 1 Te Te4 3 -0.0000 -0.0000 0.5000 1 S S5 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm001945660
Ac2AsH
data_[Ac6As3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3135] _cell_length_b [4.3135] _cell_length_c [20.6743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2AsH] _chemical_formula_sum '[Ac6 As3 H3]' _cell_volume [333.1297] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.2550 1 As As1 3 -0.0000 -0.0000 0.5000 1 H H2 3 0.0000 0.0000 0.0000 1 ]
OQMD
1670836
Dy2HoSn3Pd2Rh
data_[Dy4Ho2Sn6Pd4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8254] _cell_length_b [13.2385] _cell_length_c [7.6481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Dy2HoSn3Pd2Rh] _chemical_formula_sum '[Dy4 Ho2 Sn6 Pd4 Rh2]' _cell_volume [387.3246] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.2013 0.2013 1 Ho Ho1 2 0.0000 0.0000 0.5979 1 Sn Sn2 4 0.5000 0.1298 0.8700 1 Sn Sn3 2 0.5000 0.0000 0.2596 1 Pd Pd4 4 0.5000 0.1661 0.5002 1 Rh Rh5 2 0.0000 0.0000 0.9994 1 ]
ALEX_PBE
agm001934459
Pu2RuN
data_[Pu6Ru3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4545] _cell_length_b [3.4545] _cell_length_c [20.6492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu2RuN] _chemical_formula_sum '[Pu6 Ru3 N3]' _cell_volume [213.4064] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 6 0.0000 0.0000 0.2357 1 Ru Ru1 3 0.0000 0.0000 0.0000 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002351471
Rb(PuAu)2
data_[Rb2Pu4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.3550] _cell_length_b [9.3550] _cell_length_c [3.1900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Rb(PuAu)2] _chemical_formula_sum '[Rb2 Pu4 Au4]' _cell_volume [279.1754] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.1207 0.6207 0.5000 1 Au Au2 4 0.1692 0.3308 0.0000 1 ]
MP
mp-753079
LiMn7(OF3)3
data_[Li1Mn7O3F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.3712] _cell_length_b [6.4192] _cell_length_c [6.4525] _cell_angle_alpha [89.8325] _cell_angle_beta [89.6094] _cell_angle_gamma [89.9377] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiMn7(OF3)3] _chemical_formula_sum '[Li1 Mn7 O3 F9]' _cell_volume [263.8887] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5093 0.4933 0.5105 1 Mn Mn1 1 0.0624 0.5643 0.2470 1 Mn Mn2 1 0.2419 0.9282 0.5433 1 Mn Mn3 1 0.4324 0.2611 0.0605 1 Mn Mn4 1 0.5671 0.7674 0.9483 1 Mn Mn5 1 0.7458 0.0383 0.4134 1 Mn Mn6 1 0.9576 0.4277 0.7566 1 Mn Mn7 1 0.9884 0.0272 0.0271 1 O O8 1 0.0299 0.8786 0.3151 1 O O9 1 0.1146 0.3302 0.0318 1 O O10 1 0.6612 0.0421 0.0970 1 F F11 1 0.2025 0.5685 0.5756 1 F F12 1 0.2891 0.9376 0.8726 1 F F13 1 0.4250 0.1925 0.4412 1 F F14 1 0.4409 0.5814 0.2013 1 F F15 1 0.5698 0.8097 0.5890 1 F F16 1 0.5954 0.4427 0.8179 1 F F17 1 0.8189 0.4093 0.4380 1 F F18 1 0.9009 0.7030 0.9304 1 F F19 1 0.9469 0.0971 0.6833 1 ]
ALEX_PBE
agm002723978
Cu2PCl
data_[Cu8P4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2640] _cell_length_b [6.2640] _cell_length_c [6.2640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cu2PCl] _chemical_formula_sum '[Cu8 P4 Cl4]' _cell_volume [245.7841] _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 [ Cu Cu0 8 0.2500 0.2500 0.2500 1 P P1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm005474905
Ag4TeRh
data_[Ag16Te4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5580] _cell_length_b [7.5580] _cell_length_c [7.5580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ag4TeRh] _chemical_formula_sum '[Ag16 Te4 Rh4]' _cell_volume [431.7353] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 16 0.1256 0.1256 0.8744 1 Te Te1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003109524
Y3PbN
data_[Y24Pb8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.7739] _cell_length_b [13.3577] _cell_length_c [6.2166] _cell_angle_alpha [90.0000] _cell_angle_beta [94.4587] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Y3PbN] _chemical_formula_sum '[Y24 Pb8 N8]' _cell_volume [974.7386] _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 [ Y Y0 8 0.1048 0.3366 0.5801 1 Y Y1 8 0.1131 0.0682 0.5976 1 Y Y2 8 0.1137 0.1945 0.0916 1 Pb Pb3 8 0.1674 0.4260 0.0610 1 N N4 4 0.0000 0.0623 0.2500 1 N N5 4 0.0000 0.2003 0.7500 1 ]
OQMD
950817
CeNpBi
data_[Ce4Np4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Np 1.3600 1.7500 1.0000 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2717] _cell_length_b [7.2717] _cell_length_c [7.2717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeNpBi] _chemical_formula_sum '[Ce4 Np4 Bi4]' _cell_volume [384.5064] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.2500 1 Np Np1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.2500 0.2500 0.7500 1 ]
OQMD
1758182
PrGa4(CuO4)3
data_[Pr2Ga8Cu6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.3417] _cell_length_b [7.3417] _cell_length_c [7.3417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [PrGa4(CuO4)3] _chemical_formula_sum '[Pr2 Ga8 Cu6 O24]' _cell_volume [395.7214] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Cu Cu2 6 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.1694 0.3114 1 ]
ALEX_PBE
agm002217448
Ir2Pb3
data_[Ir4Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.4743] _cell_length_b [4.4743] _cell_length_c [13.6674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ir2Pb3] _chemical_formula_sum '[Ir4 Pb6]' _cell_volume [236.9554] _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 [ Ir Ir0 4 0.3333 0.6667 0.3496 1 Pb Pb1 4 0.3333 0.6667 0.9290 1 Pb Pb2 2 0.0000 0.0000 0.2500 1 ]