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QE_TB
JQE-407390
CuBi
data_[Cu1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.0931] _cell_length_b [3.5136] _cell_length_c [4.1423] _cell_angle_alpha [87.4914] _cell_angle_beta [72.8947] _cell_angle_gamma [82.6113] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CuBi] _chemical_formula_sum '[Cu1 Bi1]' _cell_volume [42.6701] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0299 0.9300 0.8688 1 Bi Bi1 1 0.3106 0.4256 0.3443 1 ]
ALEX_PBE
agm004142221
ScCd2Fe
data_[Sc2Cd4Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2140] _cell_length_b [3.0998] _cell_length_c [11.9250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ScCd2Fe] _chemical_formula_sum '[Sc2 Cd4 Fe2]' _cell_volume [155.7727] _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 0.5000 0.0000 0.4157 1 Cd Cd1 2 0.0000 0.0000 0.0654 1 Cd Cd2 2 0.5000 0.0000 0.6874 1 Fe Fe3 2 0.0000 0.0000 0.8297 1 ]
ALEX_PBE
agm005203396
PuCdBiCl
data_[Pu2Cd2Bi2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6286] _cell_length_b [4.6286] _cell_length_c [9.8637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PuCdBiCl] _chemical_formula_sum '[Pu2 Cd2 Bi2 Cl2]' _cell_volume [211.3212] _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 0.5000 0.6896 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Bi Bi2 2 0.0000 0.5000 0.2070 1 Cl Cl3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004190225
MnSi2Pt
data_[Mn2Si4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.4228] _cell_length_b [3.0342] _cell_length_c [4.2426] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3215] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MnSi2Pt] _chemical_formula_sum '[Mn2 Si4 Pt2]' _cell_volume [104.5722] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.4876 0.0000 0.4081 1 Si Si1 2 0.0020 0.0000 0.9705 1 Si Si2 2 0.2546 0.5000 0.3166 1 Pt Pt3 2 0.2558 0.0000 0.8049 1 ]
ALEX_PBE
agm002626166
Zn3PbSe
data_[Zn3Pb1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0088] _cell_length_b [5.0088] _cell_length_c [5.0088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zn3PbSe] _chemical_formula_sum '[Zn3 Pb1 Se1]' _cell_volume [125.6596] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 3 0.0000 0.0000 0.5000 1 Pb Pb1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002648840
RbReBr2
data_[Rb4Re4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0224] _cell_length_b [8.0224] _cell_length_c [8.0224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbReBr2] _chemical_formula_sum '[Rb4 Re4 Br8]' _cell_volume [516.3096] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Re Re1 4 0.0000 0.0000 0.5000 1 Br Br2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm001515069
RbYTaH2
data_[Rb1Y1Ta1H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3024] _cell_length_b [4.3024] _cell_length_c [6.3763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbYTaH2] _chemical_formula_sum '[Rb1 Y1 Ta1 H2]' _cell_volume [118.0297] _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 0.0000 0.0000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Ta Ta2 1 0.5000 0.5000 0.5000 1 H H3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006107835
La4NdBi5
data_[La8Nd2Bi10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6908] _cell_length_b [6.6252] _cell_length_c [23.4193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La4NdBi5] _chemical_formula_sum '[La8 Nd2 Bi10]' _cell_volume [727.8154] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.1990 1 La La1 4 0.0000 0.0000 0.4005 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.0000 0.5000 0.2002 1 Bi Bi4 4 0.0000 0.5000 0.4017 1 Bi Bi5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004823359
Na2AcDySe4
data_[Na2Ac1Dy1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4550] _cell_length_b [4.3320] _cell_length_c [7.5252] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6852] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2AcDySe4] _chemical_formula_sum '[Na2 Ac1 Dy1 Se4]' _cell_volume [228.8247] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.0000 0.5000 1 Na Na1 1 0.5000 0.5000 0.0000 1 Ac Ac2 1 0.0000 0.0000 0.0000 1 Dy Dy3 1 0.0000 0.5000 0.5000 1 Se Se4 2 0.2317 0.0000 0.7284 1 Se Se5 2 0.2401 0.5000 0.2655 1 ]
ALEX_PBE
agm002959241
Sc(VB)2
data_[Sc2V4B4] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.0498] _cell_length_b [6.0498] _cell_length_c [3.0700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc(VB)2] _chemical_formula_sum '[Sc2 V4 B4]' _cell_volume [112.3611] _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 V V1 4 0.1718 0.6718 0.5000 1 B B2 4 0.1033 0.3967 0.0000 1 ]
ALEX_PBE
agm006073857
Pr12Er5Tm
data_[Pr24Er10Tm2] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [15.3882] _cell_length_b [15.5213] _cell_length_c [5.1746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr12Er5Tm] _chemical_formula_sum '[Pr24 Er10 Tm2]' _cell_volume [1235.9219] _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 8 0.1642 0.1667 0.0000 1 Pr Pr1 8 0.1643 0.3334 0.5000 1 Pr Pr2 4 0.1641 0.0000 0.5000 1 Pr Pr3 4 0.1644 0.5000 0.0000 1 Er Er4 4 0.0000 0.1665 0.5000 1 Er Er5 4 0.0000 0.3334 0.0000 1 Er Er6 2 0.0000 0.5000 0.5000 1 Tm Tm7 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001228868
Ho2TiTl
data_[Ho2Ti1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7893] _cell_length_b [4.7893] _cell_length_c [4.4085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho2TiTl] _chemical_formula_sum '[Ho2 Ti1 Tl1]' _cell_volume [101.1193] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.5000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003165225
Mn3Os
data_[Mn3Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.5806] _cell_length_b [2.5806] _cell_length_c [6.9657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn3Os] _chemical_formula_sum '[Mn3 Os1]' _cell_volume [46.3891] _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 2 0.0000 0.0000 0.2630 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Os Os2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002226652
ErNi7
data_[Er4Ni28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3443] _cell_length_b [7.3443] _cell_length_c [7.3443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErNi7] _chemical_formula_sum '[Er4 Ni28]' _cell_volume [396.1453] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.0000 1 Ni Ni1 24 0.0000 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003442576
Ce4AgHg2
data_[Ce8Ag2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0580] _cell_length_b [22.6874] _cell_length_c [3.0485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ce4AgHg2] _chemical_formula_sum '[Ce8 Ag2 Hg4]' _cell_volume [418.9824] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.2338 0.0000 1 Ce Ce1 4 0.0000 0.3461 0.5000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.1058 0.5000 1 ]
ALEX_PBE
agm005429613
Be2Ir
data_[Be2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7217] _cell_length_b [3.7217] _cell_length_c [2.7330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2Ir] _chemical_formula_sum '[Be2 Ir1]' _cell_volume [37.8562] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.0000 1 Ir Ir1 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005953631
Na3PuBr7
data_[Na6Pu2Br14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.2302] _cell_length_b [9.9074] _cell_length_c [7.3996] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0533] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Na3PuBr7] _chemical_formula_sum '[Na6 Pu2 Br14]' _cell_volume [847.4843] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.4990 0.2796 0.4863 1 Na Na1 2 0.3919 0.0000 0.8078 1 Pu Pu2 2 0.0008 0.0000 0.9989 1 Br Br3 4 0.1362 0.1978 0.2191 1 Br Br4 4 0.3620 0.3028 0.7668 1 Br Br5 2 0.1362 0.0000 0.7510 1 Br Br6 2 0.3634 0.5000 0.2327 1 Br Br7 2 0.4884 0.0000 0.5152 1 ]
MP
mp-667424
P2Os4C15O13F6
data_[P16Os32C120O104F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.4156] _cell_length_b [9.9165] _cell_length_c [29.9848] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8804] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [P2Os4C15O13F6] _chemical_formula_sum '[P16 Os32 C120 O104 F48]' _cell_volume [5436.3453] _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 [ P P0 8 0.1477 0.3510 0.8498 1 P P1 8 0.2261 0.4595 0.4143 1 Os Os2 8 0.0340 0.3791 0.8842 1 Os Os3 8 0.1092 0.3551 0.3975 1 Os Os4 8 0.2139 0.4447 0.3326 1 Os Os5 8 0.2318 0.1727 0.1086 1 C C6 8 0.0027 0.1952 0.8738 1 C C7 8 0.0112 0.4381 0.6755 1 C C8 8 0.0247 0.2895 0.3598 1 C C9 8 0.0491 0.4514 0.5895 1 C C10 8 0.0682 0.3428 0.4522 1 C C11 8 0.0859 0.3463 0.9441 1 C C12 8 0.1312 0.2190 0.8029 1 C C13 8 0.1317 0.1418 0.0826 1 C C14 8 0.1383 0.3600 0.2928 1 C C15 8 0.1496 0.1787 0.3999 1 C C16 8 0.1965 0.1475 0.5545 1 C C17 8 0.2009 0.3040 0.1501 1 C C18 8 0.2210 0.2084 0.6655 1 C C19 8 0.2336 0.0299 0.2112 1 C C20 8 0.2489 0.3012 0.0644 1 O O21 8 0.0165 0.0850 0.6331 1 O O22 8 0.0253 0.2437 0.1624 1 O O23 8 0.0401 0.4711 0.7100 1 O O24 8 0.0449 0.3344 0.4865 1 O O25 8 0.0718 0.1309 0.0660 1 O O26 8 0.0945 0.3074 0.2675 1 O O27 8 0.0981 0.4994 0.0748 1 O O28 8 0.1141 0.3238 0.9800 1 O O29 8 0.1679 0.0666 0.4001 1 O O30 8 0.1808 0.3829 0.1744 1 O O31 8 0.1811 0.2991 0.6662 1 O O32 8 0.2027 0.0765 0.2391 1 O O33 8 0.2402 0.1231 0.9636 1 F F34 8 0.0662 0.2417 0.7766 1 F F35 8 0.1280 0.0914 0.8197 1 F F36 8 0.1335 0.1452 0.5743 1 F F37 8 0.1800 0.0985 0.5120 1 F F38 8 0.1848 0.2203 0.7749 1 F F39 8 0.2154 0.2796 0.5510 1 ]
ALEX_PBE
agm005843520
Er2GaTc3
data_[Er6Ga3Tc9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3171] _cell_length_b [5.3171] _cell_length_c [13.4247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er2GaTc3] _chemical_formula_sum '[Er6 Ga3 Tc9]' _cell_volume [328.6902] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 6 0.0000 0.0000 0.3784 1 Ga Ga1 3 0.0000 0.0000 0.0000 1 Tc Tc2 9 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002148430
K2DyF6
data_[K8Dy4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7835] _cell_length_b [8.7835] _cell_length_c [8.7835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2DyF6] _chemical_formula_sum '[K8 Dy4 F24]' _cell_volume [677.6384] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 F F2 24 0.0000 0.0000 0.2445 1 ]
ALEX_PBE
agm002310651
PrRu8
data_[Pr2Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9625] _cell_length_b [8.2252] _cell_length_c [8.7063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PrRu8] _chemical_formula_sum '[Pr2 Ru16]' _cell_volume [283.7569] _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 Ru Ru1 8 0.0000 0.3249 0.3050 1 Ru Ru2 4 0.0000 0.0000 0.3524 1 Ru Ru3 4 0.0000 0.3438 0.0000 1 ]
MP
mp-972961
Sc2NiRh
data_[Sc8Ni4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4229] _cell_length_b [6.4229] _cell_length_c [6.4229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2NiRh] _chemical_formula_sum '[Sc8 Ni4 Rh4]' _cell_volume [264.9656] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002184520
HoScIr2
data_[Ho4Sc4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5557] _cell_length_b [6.5557] _cell_length_c [6.5557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoScIr2] _chemical_formula_sum '[Ho4 Sc4 Ir8]' _cell_volume [281.7393] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Ir Ir2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004719431
Cs4La3CdSe8
data_[Cs12La9Cd3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9009] _cell_length_b [8.9009] _cell_length_c [25.1596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs4La3CdSe8] _chemical_formula_sum '[Cs12 La9 Cd3 Se24]' _cell_volume [1726.2454] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 9 0.0000 0.5000 0.5000 1 Cs Cs1 3 -0.0000 -0.0000 0.5000 1 La La2 9 0.0000 0.5000 0.0000 1 Cd Cd3 3 -0.0000 -0.0000 0.0000 1 Se Se4 18 0.0065 0.5032 0.7296 1 Se Se5 6 0.0000 0.0000 0.2692 1 ]
ALEX_PBE
agm001642064
AlCu2HRu
data_[Al1Cu2H1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7214] _cell_length_b [3.7214] _cell_length_c [3.9164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlCu2HRu] _chemical_formula_sum '[Al1 Cu2 H1 Ru1]' _cell_volume [54.2356] _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 [ Al Al0 1 0.5000 0.5000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001452494
ZrZnMo2S
data_[Zr1Zn1Mo2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7847] _cell_length_b [4.7847] _cell_length_c [4.2436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrZnMo2S] _chemical_formula_sum '[Zr1 Zn1 Mo2 S1]' _cell_volume [97.1488] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004843551
PrDy2TmSb4
data_[Pr2Dy4Tm2Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.2502] _cell_length_b [6.2502] _cell_length_c [12.4894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PrDy2TmSb4] _chemical_formula_sum '[Pr2 Dy4 Tm2 Sb8]' _cell_volume [487.9012] _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 Dy Dy1 4 0.0000 0.5000 0.2500 1 Tm Tm2 2 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.0000 0.0000 0.2553 1 Sb Sb4 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003040624
RbTiB
data_[Rb2Ti2B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.8155] _cell_length_b [4.8155] _cell_length_c [5.5904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [RbTiB] _chemical_formula_sum '[Rb2 Ti2 B2]' _cell_volume [112.2682] _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 0.2994 1 Ti Ti1 2 0.3333 0.6667 0.4290 1 B B2 2 0.3333 0.6667 0.0216 1 ]
ALEX_PBE
agm003555316
Er4GeTe3
data_[Er8Ge2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.6356] _cell_length_b [12.1390] _cell_length_c [4.2538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er4GeTe3] _chemical_formula_sum '[Er8 Ge2 Te6]' _cell_volume [445.9138] _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 4 0.0000 0.2326 0.5000 1 Er Er1 4 0.2221 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 Te Te3 4 0.2500 0.2500 0.0000 1 Te Te4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003734698
TbYEr4
data_[Tb4Y4Er16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.7127] _cell_length_b [14.5537] _cell_length_c [6.4299] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1864] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TbYEr4] _chemical_formula_sum '[Tb4 Y4 Er16]' _cell_volume [765.2479] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0009 0.2500 1 Y Y1 4 0.0000 0.4139 0.7500 1 Er Er2 8 0.0933 0.1954 0.0334 1 Er Er3 8 0.2030 0.3695 0.3776 1 ]
ALEX_PBE
agm002467100
CoCu3F
data_[Co1Cu3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1248] _cell_length_b [4.1248] _cell_length_c [4.1248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CoCu3F] _chemical_formula_sum '[Co1 Cu3 F1]' _cell_volume [70.1773] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 Cu Cu1 3 0.0000 0.5000 0.5000 1 F F2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005657574
Ho2(BeCu)5
data_[Ho2Be5Cu5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8663] _cell_length_b [4.7468] _cell_length_c [8.6055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ho2(BeCu)5] _chemical_formula_sum '[Ho2 Be5 Cu5]' _cell_volume [157.9320] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.5000 1 Ho Ho1 1 0.0000 0.5000 0.0000 1 Be Be2 4 0.5000 0.2521 0.2551 1 Be Be3 1 0.5000 0.5000 0.5000 1 Cu Cu4 2 0.0000 0.0000 0.1829 1 Cu Cu5 2 0.0000 0.5000 0.3321 1 Cu Cu6 1 0.5000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001740590
FeBO2F
data_[Fe1B1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2858] _cell_length_b [3.2858] _cell_length_c [3.5271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeBO2F] _chemical_formula_sum '[Fe1 B1 O2 F1]' _cell_volume [38.0806] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 O O2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-386455
CrNiSe2
data_[Cr1Ni1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0420] _cell_length_b [3.0420] _cell_length_c [5.9785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrNiSe2] _chemical_formula_sum '[Cr1 Ni1 Se2]' _cell_volume [55.3231] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.6434 1 Ni Ni1 1 0.0000 0.0000 0.8710 1 Se Se2 1 0.0000 0.0000 0.4864 1 Se Se3 1 0.5000 0.5000 0.0093 1 ]
OQMD
752832
MgPb
data_[Mg4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.6207] _cell_length_b [5.7406] _cell_length_c [5.4718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [MgPb] _chemical_formula_sum '[Mg4 Pb4]' _cell_volume [207.9658] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.3741 0.0795 0.7500 1 Pb Pb1 4 0.1525 0.5645 0.7500 1 ]
ALEX_PBE
agm003689550
Ac12GaSn6
data_[Ac36Ga3Sn18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.6276] _cell_length_b [14.6276] _cell_length_c [13.3880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ac12GaSn6] _chemical_formula_sum '[Ac36 Ga3 Sn18]' _cell_volume [2480.8123] _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 18 0.0323 0.8295 0.3902 1 Ac Ac1 18 0.0564 0.8478 0.8848 1 Ga Ga2 3 0.0000 0.0000 0.0000 1 Sn Sn3 18 0.0456 0.7723 0.6463 1 ]
ALEX_PBE
agm004730318
Ac4Pr3ErS8
data_[Ac12Pr9Er3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3347] _cell_length_b [8.3347] _cell_length_c [20.5596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac4Pr3ErS8] _chemical_formula_sum '[Ac12 Pr9 Er3 S24]' _cell_volume [1236.8719] _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 9 0.0000 0.5000 0.5000 1 Ac Ac1 3 -0.0000 -0.0000 0.5000 1 Pr Pr2 9 0.0000 0.5000 0.0000 1 Er Er3 3 -0.0000 -0.0000 0.0000 1 S S4 18 0.0120 0.5060 0.7432 1 S S5 6 0.0000 0.0000 0.2540 1 ]
QE_TB
JQE-319351
CaPtO
data_[Ca1Pt1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.5053] _cell_length_b [3.5053] _cell_length_c [3.2164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CaPtO] _chemical_formula_sum '[Ca1 Pt1 O1]' _cell_volume [34.2252] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Pt Pt1 1 0.6667 0.3333 0.5000 1 O O2 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm004642832
Ce6PS2Cl3
data_[Ce12P2S4Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0063] _cell_length_b [12.1369] _cell_length_c [6.9672] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5827] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce6PS2Cl3] _chemical_formula_sum '[Ce12 P2 S4 Cl6]' _cell_volume [558.1874] _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 8 0.2468 0.1671 0.2386 1 Ce Ce1 4 0.2443 0.5000 0.2366 1 P P2 2 0.0000 0.0000 0.0000 1 S S3 4 0.0000 0.3328 0.0000 1 Cl Cl4 4 0.0000 0.1642 0.5000 1 Cl Cl5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002858411
CsGa2N
data_[Cs4Ga8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.2865] _cell_length_b [7.2865] _cell_length_c [7.6933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CsGa2N] _chemical_formula_sum '[Cs4 Ga8 N4]' _cell_volume [408.4565] _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 Ga Ga1 8 0.1048 0.7500 0.6250 1 N N2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001756152
TlBP2Cl
data_[Tl1B1P2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0458] _cell_length_b [4.0458] _cell_length_c [7.4977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlBP2Cl] _chemical_formula_sum '[Tl1 B1 P2 Cl1]' _cell_volume [122.7282] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006108748
Sc6IrPd5
data_[Sc12Ir2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.6915] _cell_length_b [14.0535] _cell_length_c [6.5234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sc6IrPd5] _chemical_formula_sum '[Sc12 Ir2 Pd10]' _cell_volume [430.1073] _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 8 0.0000 0.1634 0.2474 1 Sc Sc1 4 0.0000 0.5000 0.2444 1 Pd Pd2 4 0.0000 0.3313 0.0000 1 Pd Pd3 4 0.0000 0.3328 0.5000 1 Ir Ir4 2 0.0000 0.0000 0.0000 1 Pd Pd5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002560767
In3IrO
data_[In3Ir1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5263] _cell_length_b [4.5263] _cell_length_c [4.5263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [In3IrO] _chemical_formula_sum '[In3 Ir1 O1]' _cell_volume [92.7332] _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 [ In In0 3 0.0000 0.0000 0.5000 1 Ir Ir1 1 0.5000 0.5000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003782544
AlCu2Re
data_[Al1Cu2Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7355] _cell_length_b [3.3771] _cell_length_c [5.7152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AlCu2Re] _chemical_formula_sum '[Al1 Cu2 Re1]' _cell_volume [52.7976] _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 [ Al Al0 1 0.5000 0.5000 0.7650 1 Cu Cu1 1 0.0000 0.0000 0.0063 1 Re Re2 1 0.0000 0.0000 0.4973 1 Cu Cu3 1 0.5000 0.5000 0.2315 1 ]
ALEX_PBE
agm003291248
Ho7Tl3
data_[Ho14Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [10.4848] _cell_length_b [10.4848] _cell_length_c [6.3478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Ho7Tl3] _chemical_formula_sum '[Ho14 Tl6]' _cell_volume [604.3296] _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 6 0.0596 0.5298 0.1575 1 Ho Ho1 6 0.1286 0.2573 0.4110 1 Ho Ho2 2 0.3333 0.6667 0.5921 1 Tl Tl3 6 0.1915 0.3829 0.8702 1 ]
OQMD
1448767
ScSiNi
data_[Sc2Si2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.0404] _cell_length_b [4.0404] _cell_length_c [6.3275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [ScSiNi] _chemical_formula_sum '[Sc2 Si2 Ni2]' _cell_volume [89.4583] _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 0.2435 1 Si Si1 2 0.3333 0.6667 0.4756 1 Ni Ni2 2 0.3333 0.6667 0.0310 1 ]
ALEX_PBE
agm005993862
Ho2Zn5In
data_[Ho8Zn20In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3157] _cell_length_b [16.1706] _cell_length_c [9.0733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho2Zn5In] _chemical_formula_sum '[Ho8 Zn20 In4]' _cell_volume [633.2118] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.2984 0.7500 1 Ho Ho1 4 0.0000 0.5000 0.0000 1 Zn Zn2 8 0.0000 0.1531 0.0188 1 Zn Zn3 8 0.0000 0.3114 0.1088 1 Zn Zn4 4 0.0000 0.1101 0.7500 1 In In5 4 0.0000 0.0517 0.2500 1 ]
ALEX_PBE
agm001039201
SrNiPb
data_[Sr8Ni8Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.5864] _cell_length_b [12.4149] _cell_length_c [7.8184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [SrNiPb] _chemical_formula_sum '[Sr8 Ni8 Pb8]' _cell_volume [639.3018] _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 [ Sr Sr0 8 0.0000 0.1859 0.4006 1 Ni Ni1 8 0.0000 0.0875 0.0532 1 Pb Pb2 8 0.2500 0.0526 0.7500 1 ]
ALEX_PBE
agm005063395
KNbAlO4
data_[K4Nb4Al4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5036] _cell_length_b [8.5036] _cell_length_c [8.5036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KNbAlO4] _chemical_formula_sum '[K4 Nb4 Al4 O16]' _cell_volume [614.9123] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.7500 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 Al Al2 4 0.2500 0.2500 0.2500 1 O O3 16 0.1301 0.1301 0.3699 1 ]
OQMD
1537811
Sr(Tl2Ge)2
data_[Sr2Tl8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.5690] _cell_length_b [11.5964] _cell_length_c [4.1683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sr(Tl2Ge)2] _chemical_formula_sum '[Sr2 Tl8 Ge4]' _cell_volume [414.2039] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.3018 0.0000 1 Tl Tl2 4 0.1806 0.5000 0.5000 1 Ge Ge3 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE
agm004336146
LiIrRh2
data_[Li2Ir2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9036] _cell_length_b [4.3578] _cell_length_c [8.3803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LiIrRh2] _chemical_formula_sum '[Li2 Ir2 Rh4]' _cell_volume [106.0388] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.5000 0.2333 1 ]
ALEX_PBE
agm003888184
ZnCrSb2
data_[Zn2Cr2Sb4] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1474] _cell_length_b [3.8653] _cell_length_c [10.2239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ZnCrSb2] _chemical_formula_sum '[Zn2 Cr2 Sb4]' _cell_volume [163.9004] _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 0.2912 1 Cr Cr1 2 0.5000 0.0000 0.4568 1 Sb Sb2 2 0.0000 0.0000 0.0190 1 Sb Sb3 2 0.5000 0.0000 0.7386 1 ]
OQMD
1147148
MgB2Ir
data_[Mg4B8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.6345] _cell_length_b [5.6345] _cell_length_c [5.6345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgB2Ir] _chemical_formula_sum '[Mg4 B8 Ir4]' _cell_volume [178.8820] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 B B1 4 0.0000 0.0000 0.0000 1 B B2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005893653
Dy3ReC3
data_[Dy12Re4C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Re 1.9000 1.3500 0.7125 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.7115] _cell_length_b [10.4601] _cell_length_c [5.1521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Dy3ReC3] _chemical_formula_sum '[Dy12 Re4 C12]' _cell_volume [469.4746] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.2124 0.3817 0.2500 1 Dy Dy1 4 0.0000 0.1087 0.2500 1 Re Re2 4 0.0000 0.3086 0.7500 1 C C3 8 0.2072 0.3778 0.7500 1 C C4 4 0.0000 0.1235 0.7500 1 ]
ALEX_PBE
agm006067585
LaH7Pd5
data_[La1H7Pd5] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.6706] _cell_length_b [5.7132] _cell_length_c [5.7424] _cell_angle_alpha [61.0226] _cell_angle_beta [60.8800] _cell_angle_gamma [60.5950] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LaH7Pd5] _chemical_formula_sum '[La1 H7 Pd5]' _cell_volume [134.0149] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.9346 0.2801 0.9155 1 Pd Pd1 1 0.0471 0.8706 0.5439 1 H H2 1 0.1697 0.7912 0.8207 1 Pd Pd3 1 0.2082 0.5132 0.1594 1 H H4 1 0.2260 0.5502 0.4506 1 H H5 1 0.3262 0.1034 0.3410 1 H H6 1 0.4044 0.2933 0.9055 1 H H7 1 0.4753 0.7096 0.9800 1 Pd Pd8 1 0.4985 0.8851 0.6232 1 Pd Pd9 1 0.5681 0.9306 0.0686 1 Pd Pd10 1 0.5794 0.4055 0.5244 1 H H11 1 0.7391 0.0831 0.4444 1 H H12 1 0.8235 0.5840 0.2229 1 ]
ALEX_PBE
agm005960376
Tb5NdSm3
data_[Tb20Nd4Sm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [20.2581] _cell_length_b [6.1259] _cell_length_c [11.5795] _cell_angle_alpha [90.0000] _cell_angle_beta [121.7554] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tb5NdSm3] _chemical_formula_sum '[Tb20 Nd4 Sm12]' _cell_volume [1221.8814] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1390 0.3231 0.1410 1 Tb Tb1 8 0.1795 0.2005 0.8379 1 Tb Tb2 4 0.0000 0.4111 0.7500 1 Nd Nd3 4 0.0000 0.1050 0.2500 1 Sm Sm4 8 0.1828 0.2132 0.5387 1 Sm Sm5 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001612426
Ba2MgCdPd
data_[Ba2Mg1Cd1Pd1] 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 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1570] _cell_length_b [6.1570] _cell_length_c [5.1417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2MgCdPd] _chemical_formula_sum '[Ba2 Mg1 Cd1 Pd1]' _cell_volume [194.9137] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
MP
mp-694908
Sr3La7Ti3Mn7O30
data_[Sr3La7Ti3Mn7O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5795] _cell_length_b [7.9348] _cell_length_c [14.8360] _cell_angle_alpha [105.2869] _cell_angle_beta [100.5806] _cell_angle_gamma [90.7969] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Sr3La7Ti3Mn7O30] _chemical_formula_sum '[Sr3 La7 Ti3 Mn7 O30]' _cell_volume [621.4624] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5001 0.2474 0.0005 1 Sr Sr1 1 0.5018 0.7538 0.0010 1 Sr Sr2 1 0.9000 0.6526 0.7980 1 La La3 1 0.0991 0.3477 0.2002 1 La La4 1 0.1006 0.8530 0.2001 1 La La5 1 0.2992 0.0495 0.6013 1 La La6 1 0.3006 0.5531 0.6005 1 La La7 1 0.6985 0.9492 0.3985 1 La La8 1 0.7001 0.4512 0.4010 1 La La9 1 0.8979 0.1466 0.7990 1 Ti Ti10 1 0.0037 0.5009 0.0017 1 Ti Ti11 1 0.4030 0.4014 0.8024 1 Ti Ti12 1 0.9969 0.9991 0.9971 1 Mn Mn13 1 0.1989 0.7008 0.3997 1 Mn Mn14 1 0.2000 0.2007 0.4007 1 Mn Mn15 1 0.3968 0.9008 0.8007 1 Mn Mn16 1 0.5977 0.6013 0.2000 1 Mn Mn17 1 0.6023 0.0990 0.2001 1 Mn Mn18 1 0.7983 0.3017 0.5995 1 Mn Mn19 1 0.7993 0.7998 0.5990 1 O O20 1 0.0110 0.7599 0.0235 1 O O21 1 0.0423 0.7246 0.5127 1 O O22 1 0.0756 0.8905 0.7080 1 O O23 1 0.1304 0.3099 0.6875 1 O O24 1 0.1682 0.4641 0.8884 1 O O25 1 0.1863 0.4370 0.3742 1 O O26 1 0.2125 0.9632 0.4254 1 O O27 1 0.2227 0.9347 0.9144 1 O O28 1 0.2686 0.0844 0.1144 1 O O29 1 0.3085 0.5159 0.0883 1 O O30 1 0.3591 0.6769 0.2891 1 O O31 1 0.3880 0.6264 0.7730 1 O O32 1 0.4054 0.1675 0.8186 1 O O33 1 0.4399 0.1252 0.3127 1 O O34 1 0.4730 0.2891 0.5130 1 O O35 1 0.5260 0.7110 0.4857 1 O O36 1 0.5657 0.8739 0.6863 1 O O37 1 0.5909 0.8413 0.1819 1 O O38 1 0.6132 0.3630 0.2266 1 O O39 1 0.6342 0.3167 0.7119 1 O O40 1 0.6840 0.4778 0.9089 1 O O41 1 0.7282 0.9264 0.8927 1 O O42 1 0.7824 0.0739 0.0926 1 O O43 1 0.7852 0.0359 0.5728 1 O O44 1 0.8085 0.5601 0.6182 1 O O45 1 0.8460 0.5257 0.1110 1 O O46 1 0.8758 0.6879 0.3140 1 O O47 1 0.9263 0.1129 0.2884 1 O O48 1 0.9594 0.2748 0.4875 1 O O49 1 0.9878 0.2397 0.9773 1 ]
ALEX_PBE
agm004768051
Tl2AgMoO4
data_[Tl2Ag1Mo1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3659] _cell_length_b [5.5319] _cell_length_c [6.9221] _cell_angle_alpha [106.7281] _cell_angle_beta [90.6146] _cell_angle_gamma [114.8175] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Tl2AgMoO4] _chemical_formula_sum '[Tl2 Ag1 Mo1 O4]' _cell_volume [176.5467] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5149 0.9952 0.9534 1 Tl Tl1 1 0.7526 0.4659 0.6641 1 Ag Ag2 1 0.9433 0.0271 0.5455 1 Mo Mo3 1 0.2811 0.5481 0.2891 1 O O4 1 0.0169 0.3901 0.0725 1 O O5 1 0.1737 0.7380 0.5055 1 O O6 1 0.3332 0.2797 0.3596 1 O O7 1 0.5973 0.7817 0.2232 1 ]
ALEX_PBE
agm004738296
LaSm2DyY2
data_[La2Sm4Dy2Y4] 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 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.6290] _cell_length_b [18.1590] _cell_length_c [3.4120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [LaSm2DyY2] _chemical_formula_sum '[La2 Sm4 Dy2 Y4]' _cell_volume [410.7234] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.2221 0.8144 0.0000 1 Y Y2 4 0.2179 0.6481 0.5000 1 Dy Dy3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001009489
ThSeBr
data_[Th3Se3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.4065] _cell_length_b [5.4065] _cell_length_c [9.6123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ThSeBr] _chemical_formula_sum '[Th3 Se3 Br3]' _cell_volume [243.3294] _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 3 0.0000 0.0000 0.5388 1 Se Se1 3 0.0000 0.0000 0.2349 1 Br Br2 3 0.0000 0.0000 0.8512 1 ]
ALEX_PBE
agm004885203
PaTl(AgBr4)2
data_[Pa2Tl2Ag4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8034] _cell_length_b [8.8120] _cell_length_c [9.7368] _cell_angle_alpha [90.0000] _cell_angle_beta [93.8411] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PaTl(AgBr4)2] _chemical_formula_sum '[Pa2 Tl2 Ag4 Br16]' _cell_volume [924.8569] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.2222 0.5000 0.7450 1 Br Br3 8 0.0087 0.2166 0.1986 1 Br Br4 4 0.2000 0.5000 0.4905 1 Br Br5 4 0.2428 0.5000 0.0085 1 ]
ALEX_PBE
agm005762452
V14MoRu
data_[V14Mo1Ru1] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0102] _cell_length_b [6.0102] _cell_length_c [6.0152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [V14MoRu] _chemical_formula_sum '[V14 Mo1 Ru1]' _cell_volume [217.2887] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 8 0.2489 0.2489 0.2487 1 V V1 2 0.0000 0.5000 0.0000 1 V V2 2 0.0000 0.5000 0.5000 1 V V3 1 0.0000 0.0000 0.0000 1 V V4 1 0.5000 0.5000 0.0000 1 Mo Mo5 1 0.5000 0.5000 0.5000 1 Ru Ru6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006048330
PmNd15Ho4
data_[Pm1Nd15Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1654] _cell_length_b [5.1654] _cell_length_c [25.7259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmNd15Ho4] _chemical_formula_sum '[Pm1 Nd15 Ho4]' _cell_volume [686.4039] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.5000 0.1014 1 Nd Nd2 4 0.0000 0.5000 0.3008 1 Nd Nd3 2 0.0000 0.5000 0.5000 1 Nd Nd4 2 0.5000 0.5000 0.2015 1 Nd Nd5 2 0.5000 0.5000 0.4003 1 Nd Nd6 1 0.5000 0.5000 0.0000 1 Ho Ho7 2 0.0000 0.0000 0.2012 1 Ho Ho8 2 0.0000 0.0000 0.4004 1 ]
ALEX_PBE
agm005878104
Tb3Y12Cd
data_[Tb3Y12Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9930] _cell_length_b [4.9930] _cell_length_c [20.2256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb3Y12Cd] _chemical_formula_sum '[Tb3 Y12 Cd1]' _cell_volume [504.2157] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.2479 1 Tb Tb1 1 0.0000 0.0000 0.5000 1 Y Y2 4 0.0000 0.5000 0.1209 1 Y Y3 4 0.0000 0.5000 0.3732 1 Y Y4 2 0.5000 0.5000 0.2440 1 Y Y5 1 0.5000 0.5000 0.0000 1 Y Y6 1 0.5000 0.5000 0.5000 1 Cd Cd7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001410625
LaPrEuDy
data_[La4Pr4Eu4Dy4] 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 Eu 1.2000 1.8500 1.1985 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3452] _cell_length_b [8.3452] _cell_length_c [8.3452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaPrEuDy] _chemical_formula_sum '[La4 Pr4 Eu4 Dy4]' _cell_volume [581.1787] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1 Pr Pr1 4 0.2500 0.2500 0.7500 1 Eu Eu2 4 0.0000 0.0000 0.0000 1 Dy Dy3 4 0.0000 0.0000 0.5000 1 ]
MP
mp-1198971
KRb2GaF6
data_[K10Rb20Ga10F60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [14.0158] _cell_length_b [14.0158] _cell_length_c [9.0135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [KRb2GaF6] _chemical_formula_sum '[K10 Rb20 Ga10 F60]' _cell_volume [1770.6333] _cell_formula_units_Z [10] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.1060 0.7879 0.2728 1 K K1 8 0.0888 0.2675 0.0000 1 Rb Rb2 4 0.0000 0.5000 0.2500 1 K K3 2 0.0000 0.0000 0.5000 1 Ga Ga4 8 0.0954 0.3036 0.5000 1 Ga Ga5 2 0.0000 0.0000 0.0000 1 F F6 16 0.0962 0.3004 0.2836 1 F F7 8 0.0364 0.6541 0.5000 1 F F8 8 0.0515 0.1731 0.5000 1 F F9 8 0.0642 0.8772 0.0000 1 F F10 8 0.0674 0.6381 0.0000 1 F F11 8 0.2266 0.2575 0.5000 1 F F12 4 0.0000 0.0000 0.2134 1 ]
ALEX_PBE
agm005451213
Cu5Hg
data_[Cu10Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.4544] _cell_length_b [3.6496] _cell_length_c [5.5321] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9461] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cu5Hg] _chemical_formula_sum '[Cu10 Hg2]' _cell_volume [163.2824] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.1668 0.5000 0.8105 1 Cu Cu1 4 0.1743 0.5000 0.3522 1 Cu Cu2 2 0.0000 0.0000 0.5000 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004933186
Sr2InHg6Pd
data_[Sr8In4Hg24Pd4] 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 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7981] _cell_length_b [10.7981] _cell_length_c [10.7981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2InHg6Pd] _chemical_formula_sum '[Sr8 In4 Hg24 Pd4]' _cell_volume [1259.0315] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.0000 1 Hg Hg2 24 0.0000 0.0000 0.2565 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004955942
CsNa2NdBr6
data_[Cs3Na6Nd3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.7595] _cell_length_b [7.7595] _cell_length_c [21.4952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [CsNa2NdBr6] _chemical_formula_sum '[Cs3 Na6 Nd3 Br18]' _cell_volume [1120.8142] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.2066 1 Na Na1 3 0.0000 0.0000 0.4803 1 Na Na2 3 0.0000 0.0000 0.9984 1 Nd Nd3 3 0.0000 0.0000 0.6747 1 Br Br4 9 0.0014 0.3275 0.7419 1 Br Br5 9 0.0157 0.5668 0.2502 1 ]
ALEX_PBE
agm005613274
Dy2Ho7Er3
data_[Dy2Ho7Er3] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1271] _cell_length_b [5.4402] _cell_length_c [11.9108] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5394] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Dy2Ho7Er3] _chemical_formula_sum '[Dy2 Ho7 Er3]' _cell_volume [396.8779] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.1057 0.5000 0.7787 1 Ho Ho1 2 0.0629 0.0000 0.3208 1 Ho Ho2 2 0.2644 0.5000 0.0463 1 Ho Ho3 2 0.4133 0.5000 0.3325 1 Ho Ho4 1 0.5000 0.0000 0.5000 1 Er Er5 2 0.4465 0.0000 0.8395 1 Er Er6 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001248805
TbTl2Sb
data_[Tb1Tl2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6306] _cell_length_b [4.6306] _cell_length_c [5.1823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbTl2Sb] _chemical_formula_sum '[Tb1 Tl2 Sb1]' _cell_volume [111.1182] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
OQMD
561324
TmTi2B
data_[Tm4Ti8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ti 1.5400 1.4000 0.8517 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2790] _cell_length_b [6.2790] _cell_length_c [6.2790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmTi2B] _chemical_formula_sum '[Tm4 Ti8 B4]' _cell_volume [247.5492] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Ti Ti1 8 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003644475
Mg4GaAu5
data_[Mg4Ga1Au5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3676] _cell_length_b [3.3676] _cell_length_c [15.8855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg4GaAu5] _chemical_formula_sum '[Mg4 Ga1 Au5]' _cell_volume [180.1558] _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 2 0.0000 0.0000 0.1983 1 Mg Mg1 2 0.0000 0.0000 0.3994 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Au Au3 2 0.5000 0.5000 0.1004 1 Au Au4 2 0.5000 0.5000 0.2989 1 Au Au5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003345265
Nd2Ho3Er5
data_[Nd8Ho12Er20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [9.3493] _cell_length_b [21.6599] _cell_length_c [6.7430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Nd2Ho3Er5] _chemical_formula_sum '[Nd8 Ho12 Er20]' _cell_volume [1365.4908] _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 8 0.1028 0.3744 0.0000 1 Ho Ho1 8 0.2491 0.1260 0.0000 1 Ho Ho2 4 0.0000 0.5000 0.2500 1 Er Er3 8 0.0000 0.2481 0.2500 1 Er Er4 8 0.0871 0.1244 0.5000 1 Er Er5 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm004534690
K2Zn3InAu4
data_[K2Zn3In1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6604] _cell_length_b [4.6604] _cell_length_c [10.8927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [K2Zn3InAu4] _chemical_formula_sum '[K2 Zn3 In1 Au4]' _cell_volume [236.5851] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.2381 1 Zn Zn1 2 0.0000 0.5000 0.8804 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 In In3 1 0.0000 0.0000 0.5000 1 Au Au4 2 0.0000 0.5000 0.6399 1 Au Au5 1 0.0000 0.0000 0.0000 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005087205
LiCrNiF6
data_[Li2Cr2Ni2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.1605] _cell_length_b [5.1605] _cell_length_c [8.9700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [LiCrNiF6] _chemical_formula_sum '[Li2 Cr2 Ni2 F12]' _cell_volume [206.8732] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.3333 0.6667 0.7500 1 Ni Ni2 2 0.3333 0.6667 0.2500 1 F F3 12 0.0120 0.3518 0.6329 1 ]
ALEX_PBE
agm002289324
UMnOs2
data_[U2Mn2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1152] _cell_length_b [4.1152] _cell_length_c [7.5936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [UMnOs2] _chemical_formula_sum '[U2 Mn2 Os4]' _cell_volume [128.5980] _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 [ U U0 2 0.0000 0.0000 0.5000 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm002260264
CaHoPb2
data_[Ca4Ho4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6305] _cell_length_b [7.6305] _cell_length_c [7.6305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaHoPb2] _chemical_formula_sum '[Ca4 Ho4 Pb8]' _cell_volume [444.2830] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm004282473
LiTcSb2
data_[Li2Tc2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3678] _cell_length_b [3.3098] _cell_length_c [5.6500] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8188] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiTcSb2] _chemical_formula_sum '[Li2 Tc2 Sb4]' _cell_volume [153.7014] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Tc Tc1 2 0.0000 0.5000 0.5000 1 Sb Sb2 4 0.2368 0.0000 0.7261 1 ]
ALEX_PBE
agm004881002
BaThCr2O8
data_[Ba1Th1Cr2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Th 1.3000 1.8000 1.0800 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7952] _cell_length_b [5.7952] _cell_length_c [7.7721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaThCr2O8] _chemical_formula_sum '[Ba1 Th1 Cr2 O8]' _cell_volume [226.0520] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Th Th1 1 0.0000 0.0000 0.5000 1 Cr Cr2 2 0.3333 0.6667 0.7742 1 O O3 6 0.1692 0.3384 0.6988 1 O O4 2 0.3333 0.6667 0.9881 1 ]
ALEX_PBE
agm005645609
Ba4Sr9Ca2
data_[Ba8Sr18Ca4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [10.3744] _cell_length_b [11.7532] _cell_length_c [14.2837] _cell_angle_alpha [105.1532] _cell_angle_beta [94.3264] _cell_angle_gamma [101.1099] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ba4Sr9Ca2] _chemical_formula_sum '[Ba8 Sr18 Ca4]' _cell_volume [1634.9633] _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 0.3252 0.7192 0.4885 1 Ba Ba1 2 0.3296 0.1118 0.6803 1 Ba Ba2 2 0.3299 0.6164 0.1853 1 Ba Ba3 2 0.3307 0.5180 0.8824 1 Sr Sr4 2 0.0007 0.5602 0.6519 1 Sr Sr5 2 0.0011 0.3409 0.0453 1 Sr Sr6 2 0.0012 0.7576 0.2589 1 Sr Sr7 2 0.3269 0.8232 0.7902 1 Sr Sr8 2 0.3277 0.4113 0.5787 1 Sr Sr9 2 0.3297 0.0182 0.3822 1 Sr Sr10 2 0.3300 0.2086 0.9804 1 Sr Sr11 2 0.3300 0.9205 0.0868 1 Sr Sr12 2 0.3342 0.3094 0.2797 1 Ca Ca13 2 0.0019 0.0477 0.1491 1 Ca Ca14 2 0.0066 0.1404 0.4438 1 ]
ALEX_PBE
agm005043907
AcSi3TcRh
data_[Ac4Si12Tc4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.3078] _cell_length_b [12.1397] _cell_length_c [6.2900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcSi3TcRh] _chemical_formula_sum '[Ac4 Si12 Tc4 Rh4]' _cell_volume [481.6559] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.2501 0.7500 1 Si Si1 8 0.2069 0.0000 0.0000 1 Si Si2 4 0.0000 0.2874 0.2500 1 Tc Tc3 4 0.0000 0.4711 0.2500 1 Rh Rh4 4 0.0000 0.1032 0.2500 1 ]
ALEX_PBE
agm001828647
LiGd3
data_[Li1Gd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.5587] _cell_length_b [5.6371] _cell_length_c [5.9832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiGd3] _chemical_formula_sum '[Li1 Gd3]' _cell_volume [120.0270] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5938 1 Gd Gd1 1 0.0000 0.5000 0.2386 1 Gd Gd2 1 0.5000 0.0000 0.1010 1 Gd Gd3 1 0.5000 0.5000 0.7333 1 ]
ALEX_PBE
agm005464778
Cu2P
data_[Cu4P2] 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 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.4961] _cell_length_b [3.4961] _cell_length_c [7.9319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Cu2P] _chemical_formula_sum '[Cu4 P2]' _cell_volume [83.9600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.3333 0.6667 0.9059 1 P P1 2 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm003438444
Ca3Pd2Au
data_[Ca3Pd2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5616] _cell_length_b [3.5616] _cell_length_c [10.7557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca3Pd2Au] _chemical_formula_sum '[Ca3 Pd2 Au1]' _cell_volume [136.4345] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.3235 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 Pd Pd2 2 0.5000 0.5000 0.1627 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002007078
PmSc2Be
data_[Pm3Sc6Be3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2673] _cell_length_b [3.2673] _cell_length_c [32.8131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmSc2Be] _chemical_formula_sum '[Pm3 Sc6 Be3]' _cell_volume [303.3531] _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 [ Pm Pm0 3 -0.0000 -0.0000 0.5000 1 Sc Sc1 6 0.0000 0.0000 0.0828 1 Be Be2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004818672
SmY2NpP4
data_[Sm1Y2Np1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Np 1.3600 1.7500 1.0000 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9557] _cell_length_b [4.0148] _cell_length_c [6.9679] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3429] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SmY2NpP4] _chemical_formula_sum '[Sm1 Y2 Np1 P4]' _cell_volume [183.6022] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.5000 0.0000 0.5000 1 Y Y2 1 0.5000 0.5000 0.0000 1 Np Np3 1 0.0000 0.5000 0.5000 1 P P4 2 0.2471 0.0000 0.7433 1 P P5 2 0.2502 0.5000 0.2574 1 ]
OQMD
418046
Ba2MgMo
data_[Ba8Mg4Mo4] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2927] _cell_length_b [8.2927] _cell_length_c [8.2927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2MgMo] _chemical_formula_sum '[Ba8 Mg4 Mo4]' _cell_volume [570.2871] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004468809
CsAg
data_[Cs16Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.7588] _cell_length_b [11.0069] _cell_length_c [18.5353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [CsAg] _chemical_formula_sum '[Cs16 Ag16]' _cell_volume [1378.9049] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 16 0.0000 0.1711 0.5000 1 Ag Ag1 16 0.0000 0.0000 0.0763 1 ]
ALEX_PBE
agm004615383
Ca3Pr2TmTe6
data_[Ca6Pr4Tm2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7150] _cell_length_b [13.3342] _cell_length_c [7.8414] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1852] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3Pr2TmTe6] _chemical_formula_sum '[Ca6 Pr4 Tm2 Te12]' _cell_volume [761.8719] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.1713 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.5000 1 Pr Pr2 4 0.0000 0.3349 0.0000 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 Te Te4 8 0.2438 0.1608 0.2506 1 Te Te5 4 0.2358 0.0000 0.7467 1 ]
ALEX_PBE
agm004828199
Sm4Bi2AsS
data_[Sm4Bi2As1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4656] _cell_length_b [4.3194] _cell_length_c [7.5784] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1875] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sm4Bi2AsS] _chemical_formula_sum '[Sm4 Bi2 As1 S1]' _cell_volume [230.8076] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.2413 0.5000 0.2250 1 Sm Sm1 2 0.2575 0.0000 0.7743 1 Bi Bi2 1 0.0000 0.5000 0.5000 1 Bi Bi3 1 0.5000 0.0000 0.5000 1 As As4 1 0.5000 0.5000 0.0000 1 S S5 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002276911
GdAu5
data_[Gd4Au20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6860] _cell_length_b [7.6860] _cell_length_c [7.6860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdAu5] _chemical_formula_sum '[Gd4 Au20]' _cell_volume [454.0405] _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 Au Au1 16 0.1247 0.3753 0.1247 1 Au Au2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004306507
YTe2Os
data_[Y3Te6Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0806] _cell_length_b [4.0806] _cell_length_c [23.9868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [YTe2Os] _chemical_formula_sum '[Y3 Te6 Os3]' _cell_volume [345.9033] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.4906 1 Te Te1 3 0.0000 0.0000 0.0322 1 Te Te2 3 0.0000 0.0000 0.2363 1 Os Os3 3 0.0000 0.0000 0.7409 1 ]
ALEX_PBE
agm003883089
BeAgP2
data_[Be3Ag3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1855] _cell_length_b [3.1855] _cell_length_c [19.9543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeAgP2] _chemical_formula_sum '[Be3 Ag3 P6]' _cell_volume [175.3543] _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 3 0.0000 0.0000 0.0000 1 Ag Ag1 3 -0.0000 -0.0000 0.5000 1 P P2 6 0.0000 0.0000 0.2675 1 ]
ALEX_PBE
agm004679507
Nd3SbAs2Pd9
data_[Nd3Sb1As2Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.5473] _cell_length_b [6.5473] _cell_length_c [9.1546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Nd3SbAs2Pd9] _chemical_formula_sum '[Nd3 Sb1 As2 Pd9]' _cell_volume [339.8533] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.3333 0.6667 0.7178 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 As As3 2 0.3333 0.6667 0.1722 1 Pd Pd4 6 0.1436 0.2872 0.2772 1 Pd Pd5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005642458
Na4Tl5Ag2
data_[Na4Tl5Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [8.1939] _cell_length_b [3.3798] _cell_length_c [10.5598] _cell_angle_alpha [90.0000] _cell_angle_beta [93.7727] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na4Tl5Ag2] _chemical_formula_sum '[Na4 Tl5 Ag2]' _cell_volume [291.8056] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.2435 0.5000 0.5587 1 Na Na1 2 0.3306 0.5000 0.1238 1 Tl Tl2 2 0.0692 0.0000 0.3092 1 Tl Tl3 2 0.3198 0.0000 0.8377 1 Tl Tl4 1 0.0000 0.0000 0.0000 1 Ag Ag5 2 0.4404 0.0000 0.3685 1 ]
ALEX_PBE
agm001452774
NaCoOs2Br
data_[Na1Co1Os2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8017] _cell_length_b [4.8017] _cell_length_c [4.5343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaCoOs2Br] _chemical_formula_sum '[Na1 Co1 Os2 Br1]' _cell_volume [104.5426] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Co Co1 1 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002999296
Ba(NaCd)2
data_[Ba2Na4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.2191] _cell_length_b [9.2191] _cell_length_c [3.7447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba(NaCd)2] _chemical_formula_sum '[Ba2 Na4 Cd4]' _cell_volume [318.2709] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Na Na1 4 0.1184 0.3816 0.0000 1 Cd Cd2 4 0.1798 0.6798 0.5000 1 ]
ALEX_PBE
agm004555744
Na2Li2Hg2Pb
data_[Na6Li6Hg6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0638] _cell_length_b [5.0638] _cell_length_c [21.4966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2Li2Hg2Pb] _chemical_formula_sum '[Na6 Li6 Hg6 Pb3]' _cell_volume [477.3607] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.4244 1 Li Li1 6 0.0000 0.0000 0.2836 1 Hg Hg2 6 0.0000 0.0000 0.1480 1 Pb Pb3 3 0.0000 0.0000 0.0000 1 ]