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alldb_clean

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8.78k
ALEX_PBE
agm001635529
Sr2HgPRh
data_[Sr2Hg1P1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8608] _cell_length_b [5.8608] _cell_length_c [4.3625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2HgPRh] _chemical_formula_sum '[Sr2 Hg1 P1 Rh1]' _cell_volume [149.8499] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004395365
LiBeCr2
data_[Li2Be2Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2869] _cell_length_b [3.2869] _cell_length_c [7.9438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LiBeCr2] _chemical_formula_sum '[Li2 Be2 Cr4]' _cell_volume [85.8215] _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 Be Be1 2 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm001489409
RbReOs2Br
data_[Rb1Re1Os2Br1] 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 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 [4.8361] _cell_length_b [4.8361] _cell_length_c [5.0059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbReOs2Br] _chemical_formula_sum '[Rb1 Re1 Os2 Br1]' _cell_volume [117.0782] _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 Re Re1 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 ]
MP
mp-579102
Sm32O21
data_[Sm96O63] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [15.4947] _cell_length_b [15.4947] _cell_length_c [18.8627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Sm32O21] _chemical_formula_sum '[Sm96 O63]' _cell_volume [3921.9359] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 18 0.0044 0.2573 0.0021 1 Sm Sm1 18 0.0883 0.4138 0.1697 1 Sm Sm2 9 0.0002 0.5001 0.4994 1 Sm Sm3 9 0.0848 0.1697 0.1625 1 Sm Sm4 9 0.0888 0.1776 0.6677 1 Sm Sm5 9 0.1563 0.0781 0.8314 1 Sm Sm6 9 0.1684 0.0842 0.3349 1 Sm Sm7 9 0.1706 0.3411 0.3299 1 Sm Sm8 3 0.0000 0.0000 0.4915 1 Sm Sm9 3 0.0000 0.0000 0.9965 1 O O10 18 0.0010 0.2529 0.6258 1 O O11 18 0.0016 0.2516 0.1259 1 O O12 9 0.0843 0.1686 0.7896 1 O O13 9 0.1692 0.3384 0.9601 1 O O14 9 0.1701 0.0850 0.4567 1 ]
ALEX_PBE
agm001463319
NaFeSb2W
data_[Na1Fe1Sb2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8722] _cell_length_b [4.8722] _cell_length_c [4.8554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaFeSb2W] _chemical_formula_sum '[Na1 Fe1 Sb2 W1]' _cell_volume [115.2564] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 W W3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001408497
CaAcSmHo
data_[Ca4Ac4Sm4Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4202] _cell_length_b [8.4202] _cell_length_c [8.4202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaAcSmHo] _chemical_formula_sum '[Ca4 Ac4 Sm4 Ho4]' _cell_volume [596.9839] _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 Ac Ac1 4 0.2500 0.2500 0.2500 1 Sm Sm2 4 0.2500 0.2500 0.7500 1 Ho Ho3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004490157
Ca2La4Sn3Cl2
data_[Ca4La8Sn6Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.4323] _cell_length_b [5.4323] _cell_length_c [25.5190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2La4Sn3Cl2] _chemical_formula_sum '[Ca4 La8 Sn6 Cl4]' _cell_volume [753.0711] _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 0.0000 0.2874 1 La La1 8 0.0000 0.5000 0.0798 1 Sn Sn2 4 0.0000 0.0000 0.1648 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 Cl Cl4 4 0.0000 0.0000 0.3960 1 ]
ALEX_PBE
agm001405883
GdTmAlOs
data_[Gd4Tm4Al4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9674] _cell_length_b [6.9674] _cell_length_c [6.9674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdTmAlOs] _chemical_formula_sum '[Gd4 Tm4 Al4 Os4]' _cell_volume [338.2267] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Al Al2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm002255200
DyCo3B
data_[Dy1Co3B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8965] _cell_length_b [3.8965] _cell_length_c [3.8965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [DyCo3B] _chemical_formula_sum '[Dy1 Co3 B1]' _cell_volume [59.1595] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.5000 0.5000 0.5000 1 Co Co1 3 0.0000 0.0000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002484360
CdGeOs3
data_[Cd1Ge1Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5598] _cell_length_b [4.5598] _cell_length_c [4.5598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CdGeOs3] _chemical_formula_sum '[Cd1 Ge1 Os3]' _cell_volume [94.8050] _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 [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Os Os2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006064831
Tm4SiS2
data_[Tm16Si4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.2730] _cell_length_b [9.2730] _cell_length_c [7.3333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Tm4SiS2] _chemical_formula_sum '[Tm16 Si4 S8]' _cell_volume [630.5840] _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 16 0.0411 0.7037 0.9064 1 Si Si1 4 0.0000 0.0000 0.0000 1 S S2 8 0.2204 0.7500 0.6250 1 ]
ALEX_PBE
agm001933805
YHo2Ru
data_[Y3Ho6Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4936] _cell_length_b [3.4936] _cell_length_c [31.8498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YHo2Ru] _chemical_formula_sum '[Y3 Ho6 Ru3]' _cell_volume [336.6491] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.0000 1 Ho Ho1 6 0.0000 0.0000 0.1073 1 Ru Ru2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004887243
PuCu(BO4)2
data_[Pu2Cu2B4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.4334] _cell_length_b [6.4334] _cell_length_c [5.7527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PuCu(BO4)2] _chemical_formula_sum '[Pu2 Cu2 B4 O16]' _cell_volume [238.0920] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.0000 0.5000 0.7500 1 B B2 2 0.0000 0.0000 0.5000 1 B B3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.1758 0.6642 1 O O5 8 0.0000 0.3217 0.0902 1 ]
ALEX_PBE
agm003605331
VPdRh
data_[V4Pd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.8784] _cell_length_b [3.8418] _cell_length_c [6.1448] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0615] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [VPdRh] _chemical_formula_sum '[V4 Pd4 Rh4]' _cell_volume [188.2835] _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 [ V V0 2 0.1588 0.5000 0.6895 1 V V1 2 0.3887 0.0000 0.8939 1 Pd Pd2 2 0.4065 0.0000 0.2911 1 Pd Pd3 2 0.4416 0.5000 0.6550 1 Rh Rh4 2 0.1662 0.0000 0.4478 1 Rh Rh5 2 0.1858 0.5000 0.0765 1 ]
ALEX_PBE
agm001929344
Hg2ClO
data_[Hg6Cl3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8012] _cell_length_b [3.8012] _cell_length_c [19.3128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hg2ClO] _chemical_formula_sum '[Hg6 Cl3 O3]' _cell_volume [241.6630] _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 [ Hg Hg0 6 0.0000 0.0000 0.2706 1 Cl Cl1 3 -0.0000 -0.0000 0.5000 1 O O2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001047125
CaBiIr
data_[Ca4Bi4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5107] _cell_length_b [16.1262] _cell_length_c [4.3382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaBiIr] _chemical_formula_sum '[Ca4 Bi4 Ir4]' _cell_volume [315.5654] _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 0.0896 0.2500 1 Bi Bi1 4 0.0000 0.2937 0.2500 1 Ir Ir2 4 0.0000 0.4640 0.2500 1 ]
ALEX_PBE
agm003471547
TmTl2I5
data_[Tm2Tl4I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [8.4221] _cell_length_b [8.4221] _cell_length_c [13.3925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TmTl2I5] _chemical_formula_sum '[Tm2 Tl4 I10]' _cell_volume [949.9513] _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 [ Tm Tm0 2 0.0000 0.0000 0.0134 1 Tl Tl1 4 0.0000 0.5000 0.3270 1 I I2 8 0.2412 0.2412 0.9577 1 I I3 2 0.0000 0.0000 0.2244 1 ]
ALEX_SCAN
agm002787229
Al2CoW
data_[Al8Co4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.6957] _cell_length_b [6.6957] _cell_length_c [5.1091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Al2CoW] _chemical_formula_sum '[Al8 Co4 W4]' _cell_volume [229.0546] _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 [ Al Al0 8 0.2084 0.2500 0.6250 1 Co Co1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004745499
CeMg2InAu2
data_[Ce1Mg2In1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.7905] _cell_length_b [4.7905] _cell_length_c [6.6781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CeMg2InAu2] _chemical_formula_sum '[Ce1 Mg2 In1 Au2]' _cell_volume [132.7230] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.3333 0.6667 0.6890 1 In In2 1 0.0000 0.0000 0.5000 1 Au Au3 2 0.3333 0.6667 0.2393 1 ]
ALEX_PBE
agm005663126
Cr4Fe2Tc3
data_[Cr8Fe4Tc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8053] _cell_length_b [4.1552] _cell_length_c [6.4253] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0407] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cr4Fe2Tc3] _chemical_formula_sum '[Cr8 Fe4 Tc6]' _cell_volume [228.0640] _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 [ Cr Cr0 4 0.1096 0.0000 0.6624 1 Cr Cr1 4 0.1786 0.5000 0.0112 1 Fe Fe2 4 0.2296 0.0000 0.3381 1 Tc Tc3 4 0.0498 0.5000 0.3192 1 Tc Tc4 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-412154
VCuH
data_[V4Cu4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.3826] _cell_length_b [4.3826] _cell_length_c [4.3826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [VCuH] _chemical_formula_sum '[V4 Cu4 H4]' _cell_volume [84.1747] _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 [ V V0 4 0.2500 0.2500 0.7500 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 H H2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004881725
NaMgB2F8
data_[Na3Mg3B6F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.7674] _cell_length_b [4.7674] _cell_length_c [23.8859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [NaMgB2F8] _chemical_formula_sum '[Na3 Mg3 B6 F24]' _cell_volume [470.1415] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 -0.0000 0.0000 0.5000 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 B B2 6 0.0000 0.0000 0.2425 1 F F3 18 0.0003 0.7174 0.2616 1 F F4 6 0.0000 0.0000 0.1832 1 ]
OQMD
476013
TbLu2Te
data_[Tb4Lu8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Lu 1.2700 1.7500 1.0010 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6141] _cell_length_b [7.6141] _cell_length_c [7.6141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbLu2Te] _chemical_formula_sum '[Tb4 Lu8 Te4]' _cell_volume [441.4318] _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 0.0000 0.5000 1 Lu Lu1 8 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002297526
PuIn4Ni
data_[Pu4In16Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3800] _cell_length_b [16.6505] _cell_length_c [7.0020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PuIn4Ni] _chemical_formula_sum '[Pu4 In16 Ni4]' _cell_volume [510.6546] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.1179 0.2500 1 In In1 8 0.0000 0.3127 0.0438 1 In In2 4 0.0000 0.0730 0.7500 1 In In3 4 0.0000 0.5000 0.0000 1 Ni Ni4 4 0.0000 0.2240 0.7500 1 ]
ALEX_PBE
agm003616778
CaThN2
data_[Ca4Th4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.0271] _cell_length_b [5.0271] _cell_length_c [10.7222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CaThN2] _chemical_formula_sum '[Ca4 Th4 N8]' _cell_volume [270.9681] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Th Th1 4 0.0000 0.0000 0.0000 1 N N2 8 0.0000 0.0000 0.2290 1 ]
ALEX_PBE
agm004299366
MgBeRh2
data_[Mg2Be2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.5941] _cell_length_b [3.5941] _cell_length_c [8.3079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [MgBeRh2] _chemical_formula_sum '[Mg2 Be2 Rh4]' _cell_volume [107.3163] _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 [ Mg Mg0 2 0.0000 0.5000 0.7500 1 Be Be1 2 0.0000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 Rh Rh3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005444799
In5Se
data_[In5Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6081] _cell_length_b [3.6081] _cell_length_c [12.4035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [In5Se] _chemical_formula_sum '[In5 Se1]' _cell_volume [161.4746] _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 2 0.0000 0.0000 0.3286 1 In In1 2 0.5000 0.5000 0.1405 1 In In2 1 0.5000 0.5000 0.5000 1 Se Se3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002685554
Mn2TeH
data_[Mn8Te4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8365] _cell_length_b [5.8365] _cell_length_c [5.8365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn2TeH] _chemical_formula_sum '[Mn8 Te4 H4]' _cell_volume [198.8155] _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 [ Mn Mn0 8 0.2500 0.2500 0.2500 1 Te Te1 4 0.0000 0.0000 0.5000 1 H H2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1007619
Rb2Fe5
data_[Rb6Fe15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0500] _cell_length_b [4.0500] _cell_length_c [35.0757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Rb2Fe5] _chemical_formula_sum '[Rb6 Fe15]' _cell_volume [498.2611] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.2589 1 Rb Rb1 3 0.0000 0.0000 0.8197 1 Fe Fe2 3 0.0000 0.0000 0.0003 1 Fe Fe3 3 0.0000 0.0000 0.0655 1 Fe Fe4 3 0.0000 0.0000 0.3538 1 Fe Fe5 3 0.0000 0.0000 0.4182 1 Fe Fe6 3 0.0000 0.0000 0.7087 1 ]
ALEX_PBE
agm001348387
SmScGaAg
data_[Sm4Sc4Ga4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1166] _cell_length_b [7.1166] _cell_length_c [7.1166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmScGaAg] _chemical_formula_sum '[Sm4 Sc4 Ga4 Ag4]' _cell_volume [360.4251] _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 [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004828657
NaTb(SmS2)2
data_[Na1Tb1Sm2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9214] _cell_length_b [3.9790] _cell_length_c [6.9235] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1922] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaTb(SmS2)2] _chemical_formula_sum '[Na1 Tb1 Sm2 S4]' _cell_volume [180.0765] _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 Tb Tb1 1 0.0000 0.5000 0.5000 1 Sm Sm2 1 0.5000 0.0000 0.5000 1 Sm Sm3 1 0.5000 0.5000 0.0000 1 S S4 2 0.2439 0.0000 0.7464 1 S S5 2 0.2492 0.5000 0.2542 1 ]
ALEX_PBE
agm003290337
Pr3Y5
data_[Pr3Y5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6793] _cell_length_b [5.7999] _cell_length_c [12.7872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Pr3Y5] _chemical_formula_sum '[Pr3 Y5]' _cell_volume [272.8725] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.5000 0.7929 1 Pr Pr1 1 0.5000 0.0000 0.7128 1 Pr Pr2 1 0.5000 0.5000 0.5385 1 Y Y3 1 0.0000 0.0000 0.4521 1 Y Y4 1 0.0000 0.0000 0.9629 1 Y Y5 1 0.0000 0.5000 0.2891 1 Y Y6 1 0.5000 0.0000 0.2065 1 Y Y7 1 0.5000 0.5000 0.0451 1 ]
ALEX_PBE
agm004748207
PmGa2SiNi2
data_[Pm1Ga2Si1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3013] _cell_length_b [4.3013] _cell_length_c [5.5686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmGa2SiNi2] _chemical_formula_sum '[Pm1 Ga2 Si1 Ni2]' _cell_volume [103.0260] _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 0.5000 1 Ga Ga1 2 0.5000 0.5000 0.2617 1 Si Si2 1 0.0000 0.0000 0.0000 1 Ni Ni3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001649407
RbIn2TcSn
data_[Rb1In2Tc1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3393] _cell_length_b [5.3393] _cell_length_c [5.2040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbIn2TcSn] _chemical_formula_sum '[Rb1 In2 Tc1 Sn1]' _cell_volume [148.3574] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 Sn Sn3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002935754
Ba2NaBr2
data_[Ba4Na2Br4] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3245] _cell_length_b [5.3245] _cell_length_c [16.1195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2NaBr2] _chemical_formula_sum '[Ba4 Na2 Br4]' _cell_volume [456.9976] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3643 1 Na Na1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm002213729
SrGaPd2
data_[Sr3Ga3Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3410] _cell_length_b [4.3410] _cell_length_c [15.6764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrGaPd2] _chemical_formula_sum '[Sr3 Ga3 Pd6]' _cell_volume [255.8319] _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 [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Ga Ga1 3 -0.0000 -0.0000 0.5000 1 Pd Pd2 6 0.0000 0.0000 0.1998 1 ]
ALEX_PBE
agm005123031
LaTbTl2
data_[La3Tb3Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7257] _cell_length_b [3.7257] _cell_length_c [31.1034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaTbTl2] _chemical_formula_sum '[La3 Tb3 Tl6]' _cell_volume [373.8914] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.4988 1 La La1 3 0.0000 0.0000 0.6683 1 Tl Tl2 3 0.0000 0.0000 0.0868 1 Tl Tl3 3 0.0000 0.0000 0.2462 1 ]
ALEX_PBE
agm001386018
AcNdAlIr
data_[Ac4Nd4Al4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4747] _cell_length_b [7.4747] _cell_length_c [7.4747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcNdAlIr] _chemical_formula_sum '[Ac4 Nd4 Al4 Ir4]' _cell_volume [417.6232] _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 0.2500 0.2500 0.7500 1 Nd Nd1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1433949
Sc2MnVC6
data_[Sc8Mn4V4C24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5730] _cell_length_b [7.5730] _cell_length_c [7.5730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2MnVC6] _chemical_formula_sum '[Sc8 Mn4 V4 C24]' _cell_volume [434.3156] _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 Mn Mn1 4 0.0000 0.0000 0.0000 1 V V2 4 0.0000 0.0000 0.5000 1 C C3 24 0.0000 0.0000 0.2454 1 ]
ALEX_PBE
agm003530025
Er8AgAu2
data_[Er16Ag2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.6493] _cell_length_b [5.0649] _cell_length_c [6.8757] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0291] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er8AgAu2] _chemical_formula_sum '[Er16 Ag2 Au4]' _cell_volume [590.7412] _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 0.0306 0.0000 0.7739 1 Er Er1 4 0.0919 0.5000 0.4592 1 Er Er2 4 0.1677 0.5000 0.9715 1 Er Er3 4 0.2004 0.0000 0.3208 1 Ag Ag4 2 0.0000 0.5000 0.0000 1 Au Au5 4 0.1862 0.0000 0.7237 1 ]
ALEX_PBE
agm003415681
Pm2ThSn3
data_[Pm8Th4Sn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.8129] _cell_length_b [13.6055] _cell_length_c [7.7724] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7979] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pm2ThSn3] _chemical_formula_sum '[Pm8 Th4 Sn12]' _cell_volume [777.3678] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0836 0.2500 1 Pm Pm1 4 0.0000 0.2503 0.7500 1 Th Th2 4 0.0000 0.4168 0.2500 1 Sn Sn3 8 0.2489 0.0835 0.9989 1 Sn Sn4 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE
agm002836848
Be2HW
data_[Be16H8W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.5038] _cell_length_b [6.5038] _cell_length_c [6.5038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Be2HW] _chemical_formula_sum '[Be16 H8 W8]' _cell_volume [275.1041] _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 [ Be Be0 16 0.1250 0.1250 0.1250 1 H H1 8 0.0000 0.0000 0.0000 1 W W2 8 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003176217
ZnCoIr2
data_[Zn2Co2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7025] _cell_length_b [3.7025] _cell_length_c [7.4741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ZnCoIr2] _chemical_formula_sum '[Zn2 Co2 Ir4]' _cell_volume [102.4579] _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 0.0000 1 Co Co1 2 0.0000 0.5000 0.2500 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 Ir Ir3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm005091447
TlInHgCl6
data_[Tl1In1Hg1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.8799] _cell_length_b [6.8799] _cell_length_c [7.0113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [TlInHgCl6] _chemical_formula_sum '[Tl1 In1 Hg1 Cl6]' _cell_volume [287.4018] _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 0.6667 0.3333 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.3333 0.6667 0.5000 1 Cl Cl3 6 0.0283 0.3163 0.2872 1 ]
OQMD
391729
PaV2Cr
data_[Pa4V8Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2275] _cell_length_b [6.2275] _cell_length_c [6.2275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PaV2Cr] _chemical_formula_sum '[Pa4 V8 Cr4]' _cell_volume [241.5171] _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 [ Pa Pa0 4 0.0000 0.0000 0.0000 1 V V1 8 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003468246
Ce5GaGe2
data_[Ce20Ga4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.1788] _cell_length_b [9.4092] _cell_length_c [16.7109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ce5GaGe2] _chemical_formula_sum '[Ce20 Ga4 Ge8]' _cell_volume [814.2947] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.0000 0.0620 0.0731 1 Ce Ce1 8 0.0000 0.4081 0.1032 1 Ce Ce2 4 0.0000 0.2689 0.7500 1 Ga Ga3 4 0.0000 0.0574 0.2500 1 Ge Ge4 8 0.0000 0.2676 0.5712 1 ]
ALEX_SCAN
agm002211215
CaGd2F8
data_[Ca2Gd4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Gd 1.2000 1.8000 1.0750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.9218] _cell_length_b [10.1571] _cell_length_c [4.2905] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8532] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CaGd2F8] _chemical_formula_sum '[Ca2 Gd4 F16]' _cell_volume [290.1752] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0125 0.0000 0.8625 1 Gd Gd1 4 0.4982 0.1808 0.5023 1 F F2 4 0.0103 0.2309 0.0120 1 F F3 4 0.1983 0.1339 0.6078 1 F F4 4 0.3096 0.3678 0.4442 1 F F5 2 0.1318 0.5000 0.8056 1 F F6 2 0.3570 0.0000 0.1994 1 ]
ALEX_PBE
agm002362855
UNiF6
data_[U4Ni4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4029] _cell_length_b [8.4029] _cell_length_c [8.4029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [UNiF6] _chemical_formula_sum '[U4 Ni4 F24]' _cell_volume [593.3153] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 F F2 24 0.0000 0.0000 0.2398 1 ]
ALEX_PBE
agm003694889
Na(PrIn)6
data_[Na1Pr6In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.5223] _cell_length_b [6.5223] _cell_length_c [11.0944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Na(PrIn)6] _chemical_formula_sum '[Na1 Pr6 In6]' _cell_volume [408.7231] _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 Pr Pr1 2 0.0000 0.0000 0.3241 1 Pr Pr2 2 0.3333 0.6667 0.0000 1 Pr Pr3 2 0.3333 0.6667 0.5000 1 In In4 6 0.0000 0.5000 0.2477 1 ]
ALEX_PBE
agm005091919
KMnVCl6
data_[K1Mn1V1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.4424] _cell_length_b [6.4424] _cell_length_c [6.9790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [KMnVCl6] _chemical_formula_sum '[K1 Mn1 V1 Cl6]' _cell_volume [250.8556] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.6667 0.3333 0.5000 1 V V2 1 0.3333 0.6667 0.5000 1 Cl Cl3 6 0.0142 0.3778 0.6983 1 ]
ALEX_PBE
agm006045072
K(Mg3Cd4)2
data_[K3Mg18Cd24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.6801] _cell_length_b [8.6801] _cell_length_c [17.0151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [K(Mg3Cd4)2] _chemical_formula_sum '[K3 Mg18 Cd24]' _cell_volume [1110.2335] _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 [ K K0 3 0.0000 0.0000 0.0000 1 Mg Mg1 18 0.0126 0.7940 0.6315 1 Cd Cd2 18 0.0030 0.6753 0.1340 1 Cd Cd3 6 0.0000 0.0000 0.2249 1 ]
ALEX_SCAN
agm002208404
LuGa2Cu
data_[Lu4Ga8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1778] _cell_length_b [9.7781] _cell_length_c [6.4346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LuGa2Cu] _chemical_formula_sum '[Lu4 Ga8 Cu4]' _cell_volume [262.8601] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0845 0.2500 1 Ga Ga1 8 0.0000 0.3713 0.0510 1 Cu Cu2 4 0.0000 0.2042 0.7500 1 ]
OQMD
548112
EuBi2Sb
data_[Eu4Bi8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8566] _cell_length_b [7.8566] _cell_length_c [7.8566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuBi2Sb] _chemical_formula_sum '[Eu4 Bi8 Sb4]' _cell_volume [484.9515] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.0000 0.5000 1 Bi Bi1 8 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004266986
Sc2ReOs
data_[Sc2Re1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.9129] _cell_length_b [4.4703] _cell_length_c [5.3772] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0628] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Sc2ReOs] _chemical_formula_sum '[Sc2 Re1 Os1]' _cell_volume [68.2065] _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 [ Sc Sc0 1 0.0052 0.0000 0.9923 1 Sc Sc1 1 0.7394 0.5000 0.2591 1 Re Re2 1 0.2665 0.5000 0.7328 1 Os Os3 1 0.4889 0.0000 0.5158 1 ]
ALEX_PBE
agm004600045
CeSm3(YSe3)2
data_[Ce2Sm6Y4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1735] _cell_length_b [12.4648] _cell_length_c [7.1922] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5777] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeSm3(YSe3)2] _chemical_formula_sum '[Ce2 Sm6 Y4 Se12]' _cell_volume [605.9182] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.1658 0.5000 1 Sm Sm2 2 0.0000 0.5000 0.5000 1 Y Y3 4 0.0000 0.3327 0.0000 1 Se Se4 8 0.2488 0.3308 0.7542 1 Se Se5 4 0.2426 0.5000 0.2443 1 ]
ALEX_PBE
agm002913849
Sn2HgC2
data_[Sn4Hg2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7628] _cell_length_b [4.7628] _cell_length_c [8.5036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sn2HgC2] _chemical_formula_sum '[Sn4 Hg2 C4]' _cell_volume [192.9006] _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 [ Sn Sn0 4 0.0000 0.5000 0.2500 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 C C2 4 0.0000 0.0000 0.4229 1 ]
ALEX_PBE
agm003666311
Tm4SnPd7
data_[Tm8Sn2Pd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7495] _cell_length_b [5.1361] _cell_length_c [10.2486] _cell_angle_alpha [90.0000] _cell_angle_beta [118.8609] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm4SnPd7] _chemical_formula_sum '[Tm8 Sn2 Pd14]' _cell_volume [495.5549] _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 [ Tm Tm0 4 0.0900 0.5000 0.7821 1 Tm Tm1 4 0.2130 0.0000 0.6374 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0754 0.0000 0.3123 1 Pd Pd4 4 0.1336 0.5000 0.5220 1 Pd Pd5 4 0.2112 0.0000 0.9114 1 Pd Pd6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004826591
TbHo(NpSe2)2
data_[Tb1Ho1Np2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Np 1.3600 1.7500 1.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0376] _cell_length_b [4.0898] _cell_length_c [7.1293] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5785] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TbHo(NpSe2)2] _chemical_formula_sum '[Tb1 Ho1 Np2 Se4]' _cell_volume [193.3359] _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 0.0000 0.0000 0.0000 1 Ho Ho1 1 0.0000 0.5000 0.5000 1 Np Np2 1 0.5000 0.0000 0.5000 1 Np Np3 1 0.5000 0.5000 0.0000 1 Se Se4 2 0.2459 0.0000 0.7480 1 Se Se5 2 0.2472 0.5000 0.2515 1 ]
ALEX_PBE
agm005116395
Ca2AgN
data_[Ca6Ag3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6188] _cell_length_b [3.6188] _cell_length_c [22.3495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ca2AgN] _chemical_formula_sum '[Ca6 Ag3 N3]' _cell_volume [253.4750] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.0563 1 Ca Ca1 3 0.0000 0.0000 0.2774 1 Ag Ag2 3 0.0000 0.0000 0.5003 1 N N3 3 0.0000 0.0000 0.6660 1 ]
ALEX_PBE
agm005829777
CeYSe3
data_[Ce4Y4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7561] _cell_length_b [4.1498] _cell_length_c [16.0337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CeYSe3] _chemical_formula_sum '[Ce4 Y4 Se12]' _cell_volume [516.0657] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1369 0.2500 0.2026 1 Y Y1 4 0.2312 0.7500 0.4569 1 Se Se2 4 0.0085 0.2500 0.3940 1 Se Se3 4 0.1230 0.7500 0.0640 1 Se Se4 4 0.1515 0.2500 0.7823 1 ]
ALEX_SCAN
agm004020546
Fe2PW
data_[Fe2P1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9495] _cell_length_b [3.9354] _cell_length_c [4.1175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Fe2PW] _chemical_formula_sum '[Fe2 P1 W1]' _cell_volume [47.7940] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.5000 0.0000 1 Fe Fe1 1 0.5000 0.0000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 W W3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005909744
LiLa4Dy
data_[Li1La4Dy1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7197] _cell_length_b [3.7197] _cell_length_c [14.4894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiLa4Dy] _chemical_formula_sum '[Li1 La4 Dy1]' _cell_volume [200.4831] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 La La1 2 0.0000 0.0000 0.3474 1 La La2 2 0.5000 0.5000 0.1736 1 Dy Dy3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001014717
GaSiCl
data_[Ga2Si2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.8228] _cell_length_b [4.1154] _cell_length_c [10.2251] _cell_angle_alpha [85.6345] _cell_angle_beta [84.3783] _cell_angle_gamma [73.2637] _symmetry_Int_Tables_number [2] _chemical_formula_structural [GaSiCl] _chemical_formula_sum '[Ga2 Si2 Cl2]' _cell_volume [153.1146] _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 [ Ga Ga0 2 0.1991 0.2018 0.4206 1 Si Si1 2 0.4263 0.3886 0.6407 1 Cl Cl2 2 0.2983 0.2953 0.8412 1 ]
ALEX_PBE
agm003354187
Pm2Y3S8
data_[Pm4Y6S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.8448] _cell_length_b [8.0266] _cell_length_c [6.7535] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1071] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2Y3S8] _chemical_formula_sum '[Pm4 Y6 S16]' _cell_volume [704.7491] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2355 0.5000 0.6573 1 Y Y1 4 0.0000 0.2623 0.0000 1 Y Y2 2 0.0000 0.0000 0.5000 1 S S3 8 0.1219 0.2319 0.4123 1 S S4 4 0.1144 0.0000 0.9264 1 S S5 4 0.1200 0.5000 0.9226 1 ]
ALEX_PBE
agm001328188
ErScCdOs
data_[Er4Sc4Cd4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8703] _cell_length_b [6.8703] _cell_length_c [6.8703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErScCdOs] _chemical_formula_sum '[Er4 Sc4 Cd4 Os4]' _cell_volume [324.2795] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
MP
mp-17113
Sm2Ru2O7
data_[Sm16Ru16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.3580] _cell_length_b [10.3580] _cell_length_c [10.3580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sm2Ru2O7] _chemical_formula_sum '[Sm16 Ru16 O56]' _cell_volume [1111.2882] _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 [ Sm Sm0 16 0.1250 0.1250 0.1250 1 Ru Ru1 16 0.1250 0.1250 0.6250 1 O O2 48 0.0000 0.0000 0.2937 1 O O3 8 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005875151
Cr(PtRh4)3
data_[Cr1Pt3Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8514] _cell_length_b [3.8514] _cell_length_c [15.4421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cr(PtRh4)3] _chemical_formula_sum '[Cr1 Pt3 Rh12]' _cell_volume [229.0591] _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 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.0000 0.5000 0.1193 1 Rh Rh2 4 0.0000 0.5000 0.3742 1 Pt Pt3 2 0.0000 0.0000 0.2490 1 Rh Rh4 2 0.5000 0.5000 0.2468 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 Rh Rh6 1 0.5000 0.5000 0.0000 1 Rh Rh7 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003502825
Y(Ho3Tl)2
data_[Y2Ho12Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.2485] _cell_length_b [6.2485] _cell_length_c [15.2244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Y(Ho3Tl)2] _chemical_formula_sum '[Y2 Ho12 Tl4]' _cell_volume [594.4245] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.5000 1 Ho Ho1 8 0.1763 0.8237 0.9134 1 Ho Ho2 4 0.0000 0.5000 0.2500 1 Tl Tl3 4 0.0000 0.0000 0.2884 1 ]
QE_TB
JQE-318069
NaCaTl
data_[Na1Ca1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3947] _cell_length_b [3.3947] _cell_length_c [7.2858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [NaCaTl] _chemical_formula_sum '[Na1 Ca1 Tl1]' _cell_volume [72.7119] _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 0.3333 0.6667 0.3676 1 Ca Ca1 1 0.0000 0.0000 0.9637 1 Tl Tl2 1 0.6667 0.3333 0.6686 1 ]
ALEX_PBE
agm003689730
Nd12In6Sn
data_[Nd36In18Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.5511] _cell_length_b [14.5511] _cell_length_c [9.9084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Nd12In6Sn] _chemical_formula_sum '[Nd36 In18 Sn3]' _cell_volume [1816.8668] _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 [ Nd Nd0 18 0.0521 0.7926 0.9110 1 Nd Nd1 18 0.0557 0.8638 0.2539 1 In In2 18 0.0685 0.8319 0.5735 1 Sn Sn3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001227253
TbEr2Th
data_[Tb1Er2Th1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0167] _cell_length_b [5.0167] _cell_length_c [4.9655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbEr2Th] _chemical_formula_sum '[Tb1 Er2 Th1]' _cell_volume [124.9709] _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 0.0000 0.0000 0.5000 1 Er Er1 2 0.0000 0.5000 0.0000 1 Th Th2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003286285
Er2Ag13
data_[Er6Ag39] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3997] _cell_length_b [7.3997] _cell_length_c [19.6199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er2Ag13] _chemical_formula_sum '[Er6 Ag39]' _cell_volume [930.3704] _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 0.3346 1 Ag Ag1 18 0.0777 0.5389 0.7291 1 Ag Ag2 18 0.0777 0.5389 0.8750 1 Ag Ag3 3 -0.0000 -0.0000 0.5000 1 ]
MP
mp-1186882
Rb3Zr
data_[Rb12Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.8332] _cell_length_b [9.8332] _cell_length_c [9.8332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb3Zr] _chemical_formula_sum '[Rb12 Zr4]' _cell_volume [950.7784] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Rb Rb1 4 0.0000 0.0000 0.5000 1 Zr Zr2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002516721
LiMgCr3
data_[Li1Mg1Cr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0936] _cell_length_b [4.0936] _cell_length_c [4.0936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiMgCr3] _chemical_formula_sum '[Li1 Mg1 Cr3]' _cell_volume [68.5976] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Cr Cr2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003504696
Ti6GaN2
data_[Ti12Ga2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2671] _cell_length_b [4.0929] _cell_length_c [7.2674] _cell_angle_alpha [90.0000] _cell_angle_beta [119.2852] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti6GaN2] _chemical_formula_sum '[Ti12 Ga2 N4]' _cell_volume [266.3641] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0257 0.0000 0.6864 1 Ti Ti1 4 0.1699 0.5000 0.0724 1 Ti Ti2 4 0.1965 0.5000 0.5792 1 Ga Ga3 2 0.0000 0.0000 0.0000 1 N N4 4 0.1835 0.0000 0.5877 1 ]
OQMD
560671
Rb2HfW
data_[Rb8Hf4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1974] _cell_length_b [8.1974] _cell_length_c [8.1974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2HfW] _chemical_formula_sum '[Rb8 Hf4 W4]' _cell_volume [550.8489] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003175556
Y2CdTe
data_[Y6Cd3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0840] _cell_length_b [4.0840] _cell_length_c [23.1803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y2CdTe] _chemical_formula_sum '[Y6 Cd3 Te3]' _cell_volume [334.8288] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.2483 1 Cd Cd1 3 0.0000 0.0000 0.0000 1 Te Te2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004419073
Tl2TeP
data_[Tl2Te1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8965] _cell_length_b [3.8965] _cell_length_c [7.6316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Tl2TeP] _chemical_formula_sum '[Tl2 Te1 P1]' _cell_volume [115.8665] _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 0.0000 0.0000 0.2630 1 Tl Tl1 1 0.5000 0.5000 0.9766 1 Te Te2 1 0.0000 0.0000 0.6767 1 P P3 1 0.5000 0.5000 0.5837 1 ]
ALEX_PBE
agm004589060
CsLi2Ca2Cl7
data_[Cs2Li4Ca4Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.4257] _cell_length_b [5.4257] _cell_length_c [21.8729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CsLi2Ca2Cl7] _chemical_formula_sum '[Cs2 Li4 Ca4 Cl14]' _cell_volume [643.8861] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Li Li1 4 0.0000 0.5000 0.2500 1 Ca Ca2 4 0.0000 0.0000 0.3754 1 Cl Cl3 8 0.0000 0.5000 0.1277 1 Cl Cl4 4 0.0000 0.0000 0.2520 1 Cl Cl5 2 0.0000 0.0000 0.5000 1 ]
OQMD
716001
TiZn2Si
data_[Ti4Zn8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2045] _cell_length_b [6.2045] _cell_length_c [6.2045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiZn2Si] _chemical_formula_sum '[Ti4 Zn8 Si4]' _cell_volume [238.8448] _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 [ Ti Ti0 4 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Si Si3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001261102
EuThPt
data_[Eu1Th1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Th 1.3000 1.8000 1.0800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7711] _cell_length_b [4.7711] _cell_length_c [4.2756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [EuThPt] _chemical_formula_sum '[Eu1 Th1 Pt1]' _cell_volume [84.2888] _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 [ Eu Eu0 1 0.3333 0.6667 0.7033 1 Th Th1 1 0.6667 0.3333 0.2525 1 Pt Pt2 1 0.0000 0.0000 0.0443 1 ]
ALEX_PBE
agm004989772
AcYTe2O
data_[Ac2Y2Te4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3524] _cell_length_b [4.3524] _cell_length_c [15.8175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [AcYTe2O] _chemical_formula_sum '[Ac2 Y2 Te4 O2]' _cell_volume [299.6410] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.5780 1 Y Y1 2 0.0000 0.5000 0.1205 1 Te Te2 2 0.0000 0.5000 0.3007 1 Te Te3 2 0.0000 0.5000 0.9127 1 O O4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002248649
NdAl3Ge2
data_[Nd1Al3Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.6253] _cell_length_b [5.6253] _cell_length_c [4.4157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NdAl3Ge2] _chemical_formula_sum '[Nd1 Al3 Ge2]' _cell_volume [121.0103] _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 1 0.0000 0.0000 0.0000 1 Al Al1 3 0.0000 0.5000 0.5000 1 Ge Ge2 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm005941726
Tb2CeZn9
data_[Tb6Ce3Zn27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4574] _cell_length_b [5.4574] _cell_length_c [25.9374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2CeZn9] _chemical_formula_sum '[Tb6 Ce3 Zn27]' _cell_volume [668.9971] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.1406 1 Ce Ce1 3 0.0000 0.0000 0.0000 1 Zn Zn2 18 0.0060 0.5030 0.9173 1 Zn Zn3 6 0.0000 0.0000 0.3349 1 Zn Zn4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004497464
Rb2Mg3PaF12
data_[Rb6Mg9Pa3F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5036] _cell_length_b [7.5036] _cell_length_c [17.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2Mg3PaF12] _chemical_formula_sum '[Rb6 Mg9 Pa3 F36]' _cell_volume [844.2280] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0000 0.0000 0.3932 1 Mg Mg1 9 0.0000 0.5000 0.5000 1 Pa Pa2 3 0.0000 0.0000 0.0000 1 F F3 18 0.0068 0.5034 0.6188 1 F F4 18 0.0849 0.5424 0.8201 1 ]
ALEX_PBE
agm005059847
ZrTiAgS4
data_[Zr4Ti4Ag4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.3380] _cell_length_b [7.6173] _cell_length_c [10.5432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [ZrTiAgS4] _chemical_formula_sum '[Zr4 Ti4 Ag4 S16]' _cell_volume [589.3250] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.2500 0.8627 1 S S3 8 0.0000 0.0295 0.2554 1 S S4 8 0.2381 0.7500 0.5138 1 ]
ALEX_PBE
agm003756782
Li4TlN
data_[Li16Tl4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.4324] _cell_length_b [13.1401] _cell_length_c [5.4716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Li4TlN] _chemical_formula_sum '[Li16 Tl4 N4]' _cell_volume [390.5750] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0000 0.1430 0.4214 1 Li Li1 8 0.2500 0.0216 0.7500 1 Tl Tl2 4 0.0000 0.2500 0.9289 1 N N3 4 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-635191
Na2Cl
data_[Na2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9799] _cell_length_b [4.8648] _cell_length_c [4.4496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Na2Cl] _chemical_formula_sum '[Na2 Cl1]' _cell_volume [86.1513] _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 0.0000 0.2000 0.0000 1 Cl Cl1 1 0.0000 0.0000 0.4000 1 ]
ALEX_SCAN
agm002373785
BaGeAu2
data_[Ba2Ge2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.6551] _cell_length_b [7.0705] _cell_length_c [6.1668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [BaGeAu2] _chemical_formula_sum '[Ba2 Ge2 Au4]' _cell_volume [202.9769] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.8733 1 Ge Ge1 2 0.0000 0.0000 0.6204 1 Au Au2 4 0.0000 0.2944 0.3623 1 ]
OQMD
1461181
CuB4Pt
data_[Cu1B4Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.0267] _cell_length_b [3.0267] _cell_length_c [7.0140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CuB4Pt] _chemical_formula_sum '[Cu1 B4 Pt1]' _cell_volume [55.6472] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 B B1 4 0.3333 0.6667 0.2406 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001131777
Ac2HN
data_[Ac2H1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3988] _cell_length_b [3.3988] _cell_length_c [6.7855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac2HN] _chemical_formula_sum '[Ac2 H1 N1]' _cell_volume [78.3851] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.2320 1 H H1 1 0.5000 0.5000 0.5000 1 N N2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004981938
AcLa6Er2Tm
data_[Ac4La24Er8Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.5030] _cell_length_b [15.5322] _cell_length_c [9.8585] _cell_angle_alpha [90.0000] _cell_angle_beta [96.7170] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcLa6Er2Tm] _chemical_formula_sum '[Ac4 La24 Er8 Tm4]' _cell_volume [1445.1518] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0636 0.1794 0.9480 1 La La1 8 0.0965 0.3910 0.1198 1 La La2 8 0.2246 0.2245 0.3120 1 Ac Ac3 4 0.0000 0.0276 0.2500 1 Er Er4 8 0.2431 0.4495 0.4526 1 Tm Tm5 4 0.0000 0.4133 0.7500 1 ]
ALEX_PBE
agm002718721
AsPt2O
data_[As4Pt8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0368] _cell_length_b [6.0368] _cell_length_c [6.0368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AsPt2O] _chemical_formula_sum '[As4 Pt8 O4]' _cell_volume [219.9983] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.0000 0.0000 0.0000 1 Pt Pt1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004113584
ScPt2Rh
data_[Sc1Pt2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9017] _cell_length_b [4.4657] _cell_length_c [4.7334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ScPt2Rh] _chemical_formula_sum '[Sc1 Pt2 Rh1]' _cell_volume [61.3373] _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 [ Sc Sc0 1 0.5000 0.5000 0.2031 1 Pt Pt1 1 0.0000 0.0000 0.0458 1 Pt Pt2 1 0.0000 0.5000 0.6891 1 Rh Rh3 1 0.5000 0.0000 0.5620 1 ]
ALEX_PBE
agm005963948
Ho2ZrSc4
data_[Ho6Zr3Sc12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.3656] _cell_length_b [3.3656] _cell_length_c [55.6048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ho2ZrSc4] _chemical_formula_sum '[Ho6 Zr3 Sc12]' _cell_volume [545.4689] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.0000 0.8568 1 Ho Ho1 3 0.0000 0.0000 0.9548 1 Zr Zr2 3 0.0000 0.0000 0.0498 1 Sc Sc3 3 0.0000 0.0000 0.1410 1 Sc Sc4 3 0.0000 0.0000 0.2393 1 Sc Sc5 3 0.0000 0.0000 0.6719 1 Sc Sc6 3 0.0000 0.0000 0.7615 1 ]
ALEX_PBE
agm005769068
Sr(Ac3Dy)2
data_[Sr1Ac6Dy2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [6.6674] _cell_length_b [6.6674] _cell_length_c [12.3146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Sr(Ac3Dy)2] _chemical_formula_sum '[Sr1 Ac6 Dy2]' _cell_volume [474.0945] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ac Ac1 6 0.0000 0.3299 0.2731 1 Dy Dy2 2 0.3333 0.6667 0.5000 1 ]
ALEX_SCAN
agm002215468
ThGe2Ru
data_[Th2Ge4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.4644] _cell_length_b [4.3336] _cell_length_c [8.3420] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4947] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ThGe2Ru] _chemical_formula_sum '[Th2 Ge4 Ru2]' _cell_volume [156.2532] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.3863 0.7500 0.7958 1 Ge Ge1 2 0.0747 0.7500 0.0899 1 Ge Ge2 2 0.3246 0.2500 0.5009 1 Ru Ru3 2 0.1100 0.7500 0.3862 1 ]
ALEX_PBE
agm004936445
K2CdNiBr6
data_[K12Cd6Ni6Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5147] _cell_length_b [7.5147] _cell_length_c [38.7100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2CdNiBr6] _chemical_formula_sum '[K12 Cd6 Ni6 Br36]' _cell_volume [1893.1145] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.0000 0.0000 0.1203 1 K K1 6 0.0000 0.0000 0.3015 1 Cd Cd2 6 0.0000 0.0000 0.4153 1 Ni Ni3 3 -0.0000 -0.0000 0.5000 1 Ni Ni4 3 0.0000 0.0000 0.0000 1 Br Br5 18 0.0092 0.5046 0.1277 1 Br Br6 18 0.0139 0.5069 0.7056 1 ]
ALEX_PBE
agm004561123
LaTb2(Pr2Nd)2
data_[La2Tb4Pr8Nd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5873] _cell_length_b [5.2139] _cell_length_c [8.2075] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3268] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaTb2(Pr2Nd)2] _chemical_formula_sum '[La2 Tb4 Pr8 Nd4]' _cell_volume [633.1931] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1106 0.0000 0.6648 1 La La1 2 0.0000 0.0000 0.0000 1 Pr Pr2 4 0.0547 0.5000 0.3346 1 Pr Pr3 4 0.2228 0.0000 0.3339 1 Nd Nd4 4 0.1678 0.5000 0.9992 1 ]
ALEX_PBE
agm004923711
K2NpTlO6
data_[K8Np4Tl4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Np 1.3600 1.7500 1.0000 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6071] _cell_length_b [8.6071] _cell_length_c [8.6071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2NpTlO6] _chemical_formula_sum '[K8 Np4 Tl4 O24]' _cell_volume [637.6260] _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 Np Np1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2652 1 ]