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alldb_clean

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8.78k
ALEX_SCAN
agm001776663
InPOsS2
data_[In1P1Os1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7916] _cell_length_b [4.7916] _cell_length_c [4.9112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InPOsS2] _chemical_formula_sum '[In1 P1 Os1 S2]' _cell_volume [112.7563] _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 1 0.0000 0.0000 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.5000 0.5000 0.5000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001959518
CaTm2Ir
data_[Ca3Tm6Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0253] _cell_length_b [4.0253] _cell_length_c [27.6734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaTm2Ir] _chemical_formula_sum '[Ca3 Tm6 Ir3]' _cell_volume [388.3158] _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 0.5000 1 Tm Tm1 6 0.0000 0.0000 0.2822 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004981295
CaPm2Pr6Dy
data_[Ca4Pm8Pr24Dy4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4169] _cell_length_b [15.6828] _cell_length_c [9.8660] _cell_angle_alpha [90.0000] _cell_angle_beta [96.4986] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaPm2Pr6Dy] _chemical_formula_sum '[Ca4 Pm8 Pr24 Dy4]' _cell_volume [1447.6850] _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 0.0256 0.7500 1 Pr Pr1 8 0.0591 0.1881 0.4452 1 Pr Pr2 8 0.1046 0.3949 0.6174 1 Pr Pr3 8 0.2119 0.2278 0.8154 1 Pm Pm4 8 0.2482 0.4456 0.9548 1 Dy Dy5 4 0.0000 0.4088 0.2500 1 ]
ALEX_PBE
agm006011619
Sr4Li2Ga
data_[Sr12Li6Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7235] _cell_length_b [5.7235] _cell_length_c [28.1633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr4Li2Ga] _chemical_formula_sum '[Sr12 Li6 Ga3]' _cell_volume [798.9717] _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 6 0.0000 0.0000 0.1225 1 Sr Sr1 6 0.0000 0.0000 0.3726 1 Li Li2 6 0.0000 0.0000 0.2543 1 Ga Ga3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001664474
BaLa2CoAg
data_[Ba1La2Co1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2509] _cell_length_b [5.2509] _cell_length_c [5.5732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaLa2CoAg] _chemical_formula_sum '[Ba1 La2 Co1 Ag1]' _cell_volume [153.6623] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 La La1 2 0.0000 0.5000 0.0000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Ag Ag3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003415371
Na3CdHg2
data_[Na3Cd1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5698] _cell_length_b [3.5698] _cell_length_c [12.3585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na3CdHg2] _chemical_formula_sum '[Na3 Cd1 Hg2]' _cell_volume [157.4881] _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 0.5000 0.5000 0.3283 1 Na Na1 1 0.5000 0.5000 0.0000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 Hg Hg3 2 0.0000 0.0000 0.1649 1 ]
ALEX_PBE
agm004652700
PrDy3(TmP3)2
data_[Pr2Dy6Tm4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9674] _cell_length_b [12.0672] _cell_length_c [6.9688] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4749] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrDy3(TmP3)2] _chemical_formula_sum '[Pr2 Dy6 Tm4 P12]' _cell_volume [552.3972] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.1651 0.5000 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Tm Tm3 4 0.0000 0.3328 0.0000 1 P P4 8 0.2452 0.3292 0.7482 1 P P5 4 0.2419 0.5000 0.2508 1 ]
ALEX_PBE
agm001149455
Dy2BeIn
data_[Dy2Be1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5173] _cell_length_b [3.5173] _cell_length_c [7.4473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy2BeIn] _chemical_formula_sum '[Dy2 Be1 In1]' _cell_volume [92.1322] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.2184 1 Be Be1 1 0.5000 0.5000 0.0000 1 In In2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002132084
SnBRuRh
data_[Sn2B2Ru2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9164] _cell_length_b [2.9889] _cell_length_c [13.0941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SnBRuRh] _chemical_formula_sum '[Sn2 B2 Ru2 Rh2]' _cell_volume [114.1393] _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 2 0.0000 0.5000 0.6249 1 B B1 2 0.0000 0.0000 0.3897 1 Ru Ru2 2 0.0000 0.0000 0.9474 1 Rh Rh3 2 0.0000 0.5000 0.2631 1 ]
ALEX_PBE
agm001657001
LaMg2AlRu
data_[La1Mg2Al1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9582] _cell_length_b [4.9582] _cell_length_c [4.7866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaMg2AlRu] _chemical_formula_sum '[La1 Mg2 Al1 Ru1]' _cell_volume [117.6707] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Al Al2 1 0.0000 0.0000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005978476
Tb2YMg4
data_[Tb4Y2Mg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3762] _cell_length_b [5.3762] _cell_length_c [14.5284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb2YMg4] _chemical_formula_sum '[Tb4 Y2 Mg8]' _cell_volume [419.9244] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.2510 1 Y Y1 2 0.0000 0.0000 0.0000 1 Mg Mg2 8 0.0000 0.5000 0.1172 1 ]
OQMD
324444
CrGe3
data_[Cr2Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.3675] _cell_length_b [5.3675] _cell_length_c [4.6027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CrGe3] _chemical_formula_sum '[Cr2 Ge6]' _cell_volume [114.8362] _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 2 0.3333 0.6667 0.7500 1 Ge Ge1 6 0.1737 0.3475 0.2500 1 ]
ALEX_PBE
agm003349631
Pr2(Mg2Cd)3
data_[Pr2Mg6Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.3749] _cell_length_b [8.3749] _cell_length_c [4.7052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pr2(Mg2Cd)3] _chemical_formula_sum '[Pr2 Mg6 Cd3]' _cell_volume [285.8059] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.3333 0.6667 0.0000 1 Mg Mg1 3 0.0000 0.2630 0.5000 1 Mg Mg2 3 0.0000 0.7922 0.0000 1 Cd Cd3 3 0.0000 0.5948 0.5000 1 ]
ALEX_PBE
agm005422537
Li2Cl
data_[Li4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.9441] _cell_length_b [6.2175] _cell_length_c [3.4504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Li2Cl] _chemical_formula_sum '[Li4 Cl2]' _cell_volume [127.5181] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2400 0.6599 0.0000 1 Cl Cl1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001668146
CaBeGaAu2
data_[Ca1Be1Ga1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6545] _cell_length_b [4.6545] _cell_length_c [4.4303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaBeGaAu2] _chemical_formula_sum '[Ca1 Be1 Ga1 Au2]' _cell_volume [95.9823] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004918486
In4AgBiSe8
data_[In12Ag3Bi3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.2479] _cell_length_b [8.2479] _cell_length_c [20.2161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [In4AgBiSe8] _chemical_formula_sum '[In12 Ag3 Bi3 Se24]' _cell_volume [1190.9973] _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 [ In In0 9 0.1752 0.3503 0.8320 1 In In1 3 0.0000 0.0000 0.6241 1 Ag Ag2 3 0.0000 0.0000 0.3732 1 Bi Bi3 3 0.0000 0.0000 0.0063 1 Se Se4 9 0.0107 0.5053 0.7568 1 Se Se5 9 0.1741 0.3482 0.5758 1 Se Se6 3 0.0000 0.0000 0.2427 1 Se Se7 3 0.0000 0.0000 0.7597 1 ]
ALEX_PBE
agm002089889
KRbTl
data_[K2Rb2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.4078] _cell_length_b [5.4129] _cell_length_c [8.7702] _cell_angle_alpha [90.0000] _cell_angle_beta [94.2175] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KRbTl] _chemical_formula_sum '[K2 Rb2 Tl2]' _cell_volume [350.7134] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0981 0.7500 0.7988 1 K K1 2 0.3837 0.7500 0.3248 1 Tl Tl2 2 0.4073 0.2500 0.0385 1 ]
ALEX_PBE
agm001976484
AcTb2Fe
data_[Ac3Tb6Fe3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7097] _cell_length_b [3.7097] _cell_length_c [31.9856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcTb2Fe] _chemical_formula_sum '[Ac3 Tb6 Fe3]' _cell_volume [381.2015] _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 0.1155 1 Ac Ac1 3 0.0000 0.0000 0.0000 1 Fe Fe2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004780168
Na2PuThTe4
data_[Na2Pu1Th1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7974] _cell_length_b [4.5106] _cell_length_c [8.0100] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9075] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2PuThTe4] _chemical_formula_sum '[Na2 Pu1 Th1 Te4]' _cell_volume [266.5184] _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 0.5000 0.5000 1 Na Na1 1 0.5000 0.0000 0.5000 1 Pu Pu2 1 0.5000 0.5000 0.0000 1 Th Th3 1 0.0000 0.0000 0.0000 1 Te Te4 2 0.2447 0.5000 0.2409 1 Te Te5 2 0.2512 0.0000 0.7622 1 ]
ALEX_PBE
agm001690943
BeGaSCl2
data_[Be1Ga1S1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3152] _cell_length_b [4.3152] _cell_length_c [5.0234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeGaSCl2] _chemical_formula_sum '[Be1 Ga1 S1 Cl2]' _cell_volume [93.5378] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005200227
ErThSbTe
data_[Er1Th1Sb1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4202] _cell_length_b [4.4202] _cell_length_c [6.2697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErThSbTe] _chemical_formula_sum '[Er1 Th1 Sb1 Te1]' _cell_volume [122.4990] _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 [ Er Er0 1 0.5000 0.5000 0.0000 1 Th Th1 1 0.0000 0.0000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 Te Te3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001806008
CaNiSbTe2
data_[Ca1Ni1Sb1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4425] _cell_length_b [5.4425] _cell_length_c [4.7156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaNiSbTe2] _chemical_formula_sum '[Ca1 Ni1 Sb1 Te2]' _cell_volume [139.6780] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001724814
LaYIN2
data_[La1Y1I1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5615] _cell_length_b [4.5615] _cell_length_c [5.6966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaYIN2] _chemical_formula_sum '[La1 Y1 I1 N2]' _cell_volume [118.5297] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004133178
CaAlFe2
data_[Ca2Al2Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9632] _cell_length_b [4.7532] _cell_length_c [9.5043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaAlFe2] _chemical_formula_sum '[Ca2 Al2 Fe4]' _cell_volume [133.8653] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.7414 1 Al Al1 2 0.0000 0.0000 0.5345 1 Fe Fe2 2 0.0000 0.0000 0.9591 1 Fe Fe3 2 0.0000 0.5000 0.2650 1 ]
OQMD
1714055
BaTb2TmO6
data_[Ba1Tb2Tm1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2001] _cell_length_b [4.2001] _cell_length_c [8.8643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaTb2TmO6] _chemical_formula_sum '[Ba1 Tb2 Tm1 O6]' _cell_volume [156.3724] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Tb Tb1 2 0.5000 0.5000 0.2422 1 Tm Tm2 1 0.0000 0.0000 0.0000 1 O O3 4 0.0000 0.5000 0.1819 1 O O4 1 0.5000 0.5000 0.0000 1 O O5 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002231306
Cs2NaNbOF5
data_[Cs4Na2Nb2O2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [6.2986] _cell_length_b [6.2986] _cell_length_c [8.7294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Cs2NaNbOF5] _chemical_formula_sum '[Cs4 Na2 Nb2 O2 F10]' _cell_volume [346.3202] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2521 1 Na Na1 2 0.0000 0.0000 0.4989 1 Nb Nb2 2 0.0000 0.0000 0.0189 1 O O3 2 0.0000 0.0000 0.2254 1 F F4 8 0.2339 0.2339 0.9950 1 F F5 2 0.0000 0.0000 0.7728 1 ]
ALEX_PBE
agm004540325
Ac2Pr(SeO)2
data_[Ac4Pr2Se4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5842] _cell_length_b [4.5842] _cell_length_c [16.3206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac2Pr(SeO)2] _chemical_formula_sum '[Ac4 Pr2 Se4 O4]' _cell_volume [342.9811] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.3703 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.1803 1 O O3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006186572
Zr4P
data_[Zr4P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9158] _cell_length_b [4.9158] _cell_length_c [4.9158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zr4P] _chemical_formula_sum '[Zr4 P1]' _cell_volume [118.7887] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.5000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003492774
Y6Ru2Pt
data_[Y12Ru4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6263] _cell_length_b [7.4223] _cell_length_c [11.4916] _cell_angle_alpha [90.0000] _cell_angle_beta [123.4326] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Y6Ru2Pt] _chemical_formula_sum '[Y12 Ru4 Pt2]' _cell_volume [471.6637] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0750 0.0540 0.2389 1 Y Y1 4 0.2260 0.6748 0.0757 1 Y Y2 4 0.3938 0.1670 0.0684 1 Ru Ru3 4 0.3027 0.1174 0.7671 1 Pt Pt4 2 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm003119946
RbAlO2
data_[Rb4Al4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0529] _cell_length_b [3.1077] _cell_length_c [7.7113] _cell_angle_alpha [90.0000] _cell_angle_beta [122.4854] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbAlO2] _chemical_formula_sum '[Rb4 Al4 O8]' _cell_volume [263.8547] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1844 0.0000 0.2246 1 Al Al1 4 0.0424 0.0000 0.6882 1 O O2 4 0.0738 0.5000 0.8314 1 O O3 4 0.1099 0.0000 0.5361 1 ]
ALEX_PBE
agm004761172
Rb2NaTaO4
data_[Rb4Na2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.0904] _cell_length_b [7.0904] _cell_length_c [6.3453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Rb2NaTaO4] _chemical_formula_sum '[Rb4 Na2 Ta2 O8]' _cell_volume [319.0052] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.0000 1 Na Na1 2 0.0000 0.0000 0.0000 1 Ta Ta2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1479 0.1479 0.3177 1 ]
ALEX_PBE
agm001391460
TaNbReOs
data_[Ta4Nb4Re4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3918] _cell_length_b [6.3918] _cell_length_c [6.3918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaNbReOs] _chemical_formula_sum '[Ta4 Nb4 Re4 Os4]' _cell_volume [261.1372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.2500 0.2500 0.7500 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001338383
UCrTcSn
data_[U4Cr4Tc4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5993] _cell_length_b [6.5993] _cell_length_c [6.5993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [UCrTcSn] _chemical_formula_sum '[U4 Cr4 Tc4 Sn4]' _cell_volume [287.4060] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003461651
Pa(Be2B)2
data_[Pa2Be8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.3715] _cell_length_b [12.4132] _cell_length_c [3.3658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pa(Be2B)2] _chemical_formula_sum '[Pa2 Be8 B4]' _cell_volume [140.8633] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Be Be1 4 0.0000 0.1914 0.5000 1 Be Be2 4 0.0000 0.3119 0.0000 1 B B3 4 0.0000 0.3856 0.5000 1 ]
ALEX_PBE
agm005218911
As3Pd4Pb
data_[As6Pd8Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8653] _cell_length_b [12.2841] _cell_length_c [6.3528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [As3Pd4Pb] _chemical_formula_sum '[As6 Pd8 Pb2]' _cell_volume [301.6415] _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 [ As As0 4 0.0000 0.2905 0.6722 1 As As1 2 0.0000 0.5000 0.3108 1 Pd Pd2 4 0.0000 0.1239 0.9281 1 Pd Pd3 4 0.0000 0.3422 0.0656 1 Pb Pb4 2 0.0000 0.0000 0.3533 1 ]
ALEX_PBE
agm004458405
RbIr
data_[Rb8Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [10.0451] _cell_length_b [10.0451] _cell_length_c [10.0451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [RbIr] _chemical_formula_sum '[Rb8 Ir8]' _cell_volume [1013.5911] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2122 0.2122 0.2122 1 Ir Ir1 8 0.0899 0.0899 0.9101 1 ]
MP
mp-1096351
NbVRe2
data_[Nb2V2Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [8.7785] _cell_length_b [10.6801] _cell_length_c [14.4825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NbVRe2] _chemical_formula_sum '[Nb2 V2 Re4]' _cell_volume [1357.8139] _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 [ Nb Nb0 2 0.0000 0.5000 0.5000 1 V V1 2 0.0000 0.0000 0.0000 1 Re Re2 4 0.2425 0.0000 0.0000 1 ]
MP
mp-1188409
LiH2N
data_[Li4H8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [4.9327] _cell_length_b [3.6824] _cell_length_c [5.5187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiH2N] _chemical_formula_sum '[Li4 H8 N4]' _cell_volume [100.2436] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0875 0.2500 0.6440 1 H H1 4 0.0000 0.0000 0.0000 1 H H2 4 0.2070 0.2500 0.2040 1 N N3 4 0.1980 0.2500 0.0161 1 ]
ALEX_PBE
agm003916394
Te3W
data_[Te6W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3599] _cell_length_b [4.8954] _cell_length_c [13.0520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Te3W] _chemical_formula_sum '[Te6 W2]' _cell_volume [214.6798] _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 [ Te Te0 4 0.0000 0.0000 0.3293 1 Te Te1 2 0.0000 0.5000 0.5000 1 W W2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005627245
Re3(Tc2Os)2
data_[Re6Tc8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7890] _cell_length_b [7.0758] _cell_length_c [8.5450] _cell_angle_alpha [108.0518] _cell_angle_beta [106.1975] _cell_angle_gamma [90.0782] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Re3(Tc2Os)2] _chemical_formula_sum '[Re6 Tc8 Os4]' _cell_volume [263.1514] _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 [ Tc Tc0 2 0.0030 0.0892 0.1718 1 Re Re1 2 0.1093 0.6923 0.0535 1 Tc Tc2 2 0.1095 0.8589 0.3875 1 Re Re3 2 0.2218 0.6377 0.6107 1 Tc Tc4 2 0.3346 0.4195 0.8343 1 Tc Tc5 2 0.4414 0.1912 0.0519 1 Re Re6 2 0.4428 0.0281 0.7211 1 Os Os7 2 0.2235 0.4747 0.2793 1 Os Os8 2 0.3324 0.2472 0.4983 1 ]
ALEX_PBE
agm005414207
Os4Ru
data_[Os8Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [6.0900] _cell_length_b [6.0900] _cell_length_c [3.8450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Os4Ru] _chemical_formula_sum '[Os8 Ru2]' _cell_volume [142.6059] _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 [ Os Os0 8 0.0977 0.6992 0.5000 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 ]
OQMD
392776
PaV2Tc
data_[Pa4V8Tc4] 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 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3419] _cell_length_b [6.3419] _cell_length_c [6.3419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PaV2Tc] _chemical_formula_sum '[Pa4 V8 Tc4]' _cell_volume [255.0686] _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 0.5000 1 V V1 8 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003438053
Ca3Zn2Au
data_[Ca3Zn2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6381] _cell_length_b [3.6381] _cell_length_c [11.1447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca3Zn2Au] _chemical_formula_sum '[Ca3 Zn2 Au1]' _cell_volume [147.5095] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.3375 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 Zn Zn2 2 0.5000 0.5000 0.1664 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001319405
LiYPaRe
data_[Li4Y4Pa4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Pa 1.5000 1.8000 1.0400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9586] _cell_length_b [6.9586] _cell_length_c [6.9586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiYPaRe] _chemical_formula_sum '[Li4 Y4 Pa4 Re4]' _cell_volume [336.9474] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.2500 0.2500 0.7500 1 Pa Pa2 4 0.2500 0.2500 0.2500 1 Re Re3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005816402
NbBrCl4
data_[Nb2Br2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.3453] _cell_length_b [5.9009] _cell_length_c [7.0114] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6977] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NbBrCl4] _chemical_formula_sum '[Nb2 Br2 Cl8]' _cell_volume [370.3512] _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 [ Nb Nb0 2 0.5000 0.0000 0.5000 1 Br Br1 2 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.2791 0.7002 0.9207 1 Cl Cl3 4 0.3872 0.2456 0.2042 1 ]
ALEX_PBE
agm003432026
Ce3AgPt2
data_[Ce6Ag2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1708] _cell_length_b [5.5773] _cell_length_c [16.6024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce3AgPt2] _chemical_formula_sum '[Ce6 Ag2 Pt4]' _cell_volume [293.5995] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.1812 1 Ce Ce1 2 0.0000 0.5000 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.3459 1 ]
ALEX_PBE
agm004241326
InHg2Rh
data_[In3Hg6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.3343] _cell_length_b [3.3343] _cell_length_c [26.8467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [InHg2Rh] _chemical_formula_sum '[In3 Hg6 Rh3]' _cell_volume [258.4770] _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 [ In In0 3 0.0000 0.0000 0.5102 1 Hg Hg1 3 0.0000 0.0000 0.7509 1 Hg Hg2 3 0.0000 0.0000 0.9916 1 Rh Rh3 3 0.0000 0.0000 0.2473 1 ]
MP
mp-18002
KLi3GeO4
data_[K4Li12Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9298] _cell_length_b [7.5779] _cell_length_c [10.0512] _cell_angle_alpha [83.6046] _cell_angle_beta [76.5380] _cell_angle_gamma [79.7627] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KLi3GeO4] _chemical_formula_sum '[K4 Li12 Ge4 O16]' _cell_volume [431.0998] _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 2 0.4582 0.3599 0.8722 1 K K1 2 0.4961 0.1171 0.6168 1 Li Li2 2 0.0222 0.1767 0.8868 1 Li Li3 2 0.0365 0.9271 0.6278 1 Li Li4 2 0.0707 0.4523 0.1239 1 Li Li5 2 0.3052 0.3245 0.3539 1 Li Li6 2 0.3069 0.5568 0.6044 1 Li Li7 2 0.3132 0.0505 0.1034 1 Ge Ge8 2 0.0587 0.7095 0.3655 1 Ge Ge9 2 0.3339 0.7935 0.8518 1 O O10 2 0.1045 0.3954 0.7225 1 O O11 2 0.1176 0.1741 0.4917 1 O O12 2 0.1371 0.6623 0.9647 1 O O13 2 0.1540 0.8900 0.2435 1 O O14 2 0.3062 0.0126 0.9100 1 O O15 2 0.3102 0.5662 0.4066 1 O O16 2 0.3214 0.7888 0.6762 1 O O17 2 0.3618 0.2956 0.1502 1 ]
ALEX_PBE
agm002490701
TaMnH3
data_[Ta1Mn1H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.3124] _cell_length_b [3.3124] _cell_length_c [3.3124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaMnH3] _chemical_formula_sum '[Ta1 Mn1 H3]' _cell_volume [36.3451] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 H H2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002067766
HfHgGe
data_[Hf4Hg4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8982] _cell_length_b [16.9034] _cell_length_c [3.8405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HfHgGe] _chemical_formula_sum '[Hf4 Hg4 Ge4]' _cell_volume [253.0637] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.4229 0.2500 1 Hg Hg1 4 0.0000 0.2835 0.7500 1 Ge Ge2 4 0.0000 0.0640 0.2500 1 ]
QE_TB
JQE-62754
TiAlRu2
data_[Ti1Al1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0299] _cell_length_b [3.0299] _cell_length_c [5.3105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TiAlRu2] _chemical_formula_sum '[Ti1 Al1 Ru2]' _cell_volume [48.7510] _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 [ Ti Ti0 1 0.5000 0.5000 0.6160 1 Al Al1 1 0.0000 0.0000 0.8971 1 Ru Ru2 1 0.0000 0.0000 0.4109 1 Ru Ru3 1 0.5000 0.5000 0.0860 1 ]
ALEX_PBE
agm005067201
LiAgRhF5
data_[Li4Ag4Rh4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.8060] _cell_length_b [9.5384] _cell_length_c [7.3959] _cell_angle_alpha [90.0000] _cell_angle_beta [112.2412] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiAgRhF5] _chemical_formula_sum '[Li4 Ag4 Rh4 F20]' _cell_volume [444.4079] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.3108 0.2500 1 Ag Ag1 4 0.0000 0.3482 0.7500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 F F3 8 0.1156 0.1884 0.1144 1 F F4 8 0.1969 0.4387 0.4260 1 F F5 4 0.0000 0.0843 0.7500 1 ]
ALEX_PBE
agm001617112
LiZr2HPd
data_[Li1Zr2H1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4387] _cell_length_b [4.4387] _cell_length_c [3.8261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZr2HPd] _chemical_formula_sum '[Li1 Zr2 H1 Pd1]' _cell_volume [75.3841] _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 0.5000 1 Zr Zr1 2 0.0000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003703344
Pr12SmTl7
data_[Pr36Sm3Tl21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.0200] _cell_length_b [14.0200] _cell_length_c [12.3100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr12SmTl7] _chemical_formula_sum '[Pr36 Sm3 Tl21]' _cell_volume [2095.4877] _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 [ Pr Pr0 18 0.0186 0.4402 0.2607 1 Pr Pr1 18 0.0643 0.1896 0.3155 1 Sm Sm2 3 0.0000 0.0000 0.0000 1 Tl Tl3 18 0.0965 0.2151 0.8606 1 Tl Tl4 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004805385
LiPr(HoPd2)2
data_[Li3Pr3Ho6Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8359] _cell_length_b [4.8359] _cell_length_c [24.7056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiPr(HoPd2)2] _chemical_formula_sum '[Li3 Pr3 Ho6 Pd12]' _cell_volume [500.3534] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 Ho Ho2 6 0.0000 0.0000 0.2374 1 Pd Pd3 6 0.0000 0.0000 0.1230 1 Pd Pd4 6 0.0000 0.0000 0.3902 1 ]
ALEX_PBE
agm004511232
Ba2ZnGe4Pd3
data_[Ba2Zn1Ge4Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5294] _cell_length_b [4.5294] _cell_length_c [10.5654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2ZnGe4Pd3] _chemical_formula_sum '[Ba2 Zn1 Ge4 Pd3]' _cell_volume [216.7560] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7508 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.3716 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 Ge Ge4 1 0.5000 0.5000 0.0000 1 Pd Pd5 2 0.0000 0.5000 0.1217 1 Pd Pd6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005880125
SrTb2Tl9
data_[Sr1Tb2Tl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8443] _cell_length_b [4.8443] _cell_length_c [14.5244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTb2Tl9] _chemical_formula_sum '[Sr1 Tb2 Tl9]' _cell_volume [340.8485] _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 Tb Tb1 2 0.0000 0.0000 0.3422 1 Tl Tl2 4 0.0000 0.5000 0.1756 1 Tl Tl3 2 0.0000 0.5000 0.5000 1 Tl Tl4 2 0.5000 0.5000 0.3346 1 Tl Tl5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002475709
SrFe3Ag
data_[Sr1Fe3Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7560] _cell_length_b [4.7560] _cell_length_c [4.7560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrFe3Ag] _chemical_formula_sum '[Sr1 Fe3 Ag1]' _cell_volume [107.5793] _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 Fe Fe1 3 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003913291
ZrAlCl2
data_[Zr2Al2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.8570] _cell_length_b [3.2682] _cell_length_c [9.5202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ZrAlCl2] _chemical_formula_sum '[Zr2 Al2 Cl4]' _cell_volume [151.1206] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.5000 0.0000 0.6847 1 Al Al1 2 0.0000 0.0000 0.2938 1 Cl Cl2 2 0.0000 0.0000 0.5561 1 Cl Cl3 2 0.5000 0.0000 0.9742 1 ]
ALEX_PBE
agm002583746
AuSCl3
data_[Au1S1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8536] _cell_length_b [4.8536] _cell_length_c [4.8536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AuSCl3] _chemical_formula_sum '[Au1 S1 Cl3]' _cell_volume [114.3397] _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 [ Au Au0 1 0.5000 0.5000 0.5000 1 S S1 1 0.0000 0.0000 0.0000 1 Cl Cl2 3 0.0000 0.0000 0.5000 1 ]
OQMD
1561711
LaGd(AgPb)2
data_[La1Gd1Ag2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.8854] _cell_length_b [4.8854] _cell_length_c [7.6674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LaGd(AgPb)2] _chemical_formula_sum '[La1 Gd1 Ag2 Pb2]' _cell_volume [158.4839] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.4881 1 Gd Gd1 1 0.0000 0.0000 0.9897 1 Ag Ag2 1 0.3333 0.6667 0.6953 1 Ag Ag3 1 0.6667 0.3333 0.1734 1 Pb Pb4 1 0.3333 0.6667 0.2632 1 Pb Pb5 1 0.6667 0.3333 0.7762 1 ]
ALEX_PBE
agm005748477
Tb2CoSi
data_[Tb4Co2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9829] _cell_length_b [4.1044] _cell_length_c [10.3654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tb2CoSi] _chemical_formula_sum '[Tb4 Co2 Si2]' _cell_volume [169.4496] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.9825 1 Tb Tb1 2 0.5000 0.0000 0.2641 1 Co Co2 2 0.0000 0.0000 0.6907 1 Si Si3 2 0.5000 0.0000 0.5619 1 ]
OQMD
1097801
LaMgAsO
data_[La2Mg2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.5911] _cell_length_b [6.4309] _cell_length_c [6.1291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [LaMgAsO] _chemical_formula_sum '[La2 Mg2 As2 O2]' _cell_volume [180.9593] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.2584 0.9217 1 Mg Mg1 2 0.5000 0.1199 0.5396 1 As As2 2 0.0000 0.2671 0.4202 1 O O3 2 0.5000 0.1515 0.8725 1 ]
ALEX_PBE
agm002495857
ReTe3H
data_[Re1Te3H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5530] _cell_length_b [4.5530] _cell_length_c [4.5530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ReTe3H] _chemical_formula_sum '[Re1 Te3 H1]' _cell_volume [94.3840] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.5000 0.5000 0.5000 1 Te Te1 3 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005973631
TmTh3In4
data_[Tm1Th3In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5203] _cell_length_b [3.5203] _cell_length_c [18.0127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmTh3In4] _chemical_formula_sum '[Tm1 Th3 In4]' _cell_volume [223.2232] _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 [ Tm Tm0 1 0.5000 0.5000 0.0000 1 Th Th1 2 0.5000 0.5000 0.2428 1 Th Th2 1 0.5000 0.5000 0.5000 1 In In3 2 0.0000 0.0000 0.1153 1 In In4 2 0.0000 0.0000 0.3716 1 ]
ALEX_PBE
agm004872368
RbZn2SiTe4
data_[Rb4Zn8Si4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [10.4567] _cell_length_b [10.6580] _cell_length_c [9.7059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [RbZn2SiTe4] _chemical_formula_sum '[Rb4 Zn8 Si4 Te16]' _cell_volume [1081.7007] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0037 1 Zn Zn1 8 0.2500 0.2500 0.2568 1 Si Si2 4 0.0000 0.0000 0.4964 1 Te Te3 8 0.0000 0.1933 0.6520 1 Te Te4 8 0.1984 0.0000 0.3412 1 ]
ALEX_PBE
agm003075856
NbHRu3
data_[Nb2H2Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.5614] _cell_length_b [5.6709] _cell_length_c [4.8606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0365] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NbHRu3] _chemical_formula_sum '[Nb2 H2 Ru6]' _cell_volume [125.7312] _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 [ Nb Nb0 2 0.2624 0.7500 0.3166 1 Ru Ru1 4 0.2554 0.0122 0.8384 1 H H2 2 0.1015 0.7500 0.6968 1 Ru Ru3 2 0.2821 0.2500 0.3239 1 ]
ALEX_PBE
agm005628008
Sm3PS2
data_[Sm12P4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.0080] _cell_length_b [12.1282] _cell_length_c [7.0190] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5489] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sm3PS2] _chemical_formula_sum '[Sm12 P4 S8]' _cell_volume [562.1873] _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 8 0.2432 0.4194 0.0015 1 Sm Sm1 4 0.2500 0.2500 0.5000 1 P P2 4 0.0000 0.4158 0.2500 1 S S3 4 0.0000 0.0834 0.2500 1 S S4 4 0.0000 0.2497 0.7500 1 ]
ALEX_PBE
agm004840380
Ce2ErNpAs4
data_[Ce2Er1Np1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Np 1.3600 1.7500 1.0000 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1783] _cell_length_b [4.1581] _cell_length_c [7.2079] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4799] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ce2ErNpAs4] _chemical_formula_sum '[Ce2 Er1 Np1 As4]' _cell_volume [202.8260] _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 0.5000 0.0000 0.5000 1 Ce Ce1 1 0.5000 0.5000 0.0000 1 Er Er2 1 0.0000 0.0000 0.0000 1 Np Np3 1 0.0000 0.5000 0.5000 1 As As4 2 0.2424 0.0000 0.7481 1 As As5 2 0.2429 0.5000 0.2474 1 ]
OQMD
1499418
Sm4C2I2Cl3
data_[Sm8C4I4Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1717] _cell_length_b [3.8824] _cell_length_c [8.0420] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7464] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm4C2I2Cl3] _chemical_formula_sum '[Sm8 C4 I4 Cl6]' _cell_volume [586.0584] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0027 0.0000 0.7950 1 Sm Sm1 4 0.1560 0.5000 0.0800 1 C C2 4 0.0375 0.5000 0.0185 1 I I3 4 0.1627 0.0000 0.3804 1 Cl Cl4 4 0.1728 0.0000 0.8381 1 Cl Cl5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002260962
CaMn2Ir
data_[Ca4Mn8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2418] _cell_length_b [10.5691] _cell_length_c [7.1887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaMn2Ir] _chemical_formula_sum '[Ca4 Mn8 Ir4]' _cell_volume [322.2851] _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 0.0629 0.2500 1 Mn Mn1 8 0.0000 0.3318 0.0598 1 Ir Ir2 4 0.0000 0.2126 0.7500 1 ]
ALEX_SCAN
agm002293249
Rb2NaTiCl6
data_[Rb8Na4Ti4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1679] _cell_length_b [10.1679] _cell_length_c [10.1679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2NaTiCl6] _chemical_formula_sum '[Rb8 Na4 Ti4 Cl24]' _cell_volume [1051.2082] _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 Na Na1 4 0.0000 0.0000 0.0000 1 Ti Ti2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2643 1 ]
ALEX_PBE
agm003416804
Pu2TiGe3
data_[Pu8Ti4Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.1558] _cell_length_b [5.7605] _cell_length_c [5.5025] _cell_angle_alpha [90.0000] _cell_angle_beta [98.6984] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pu2TiGe3] _chemical_formula_sum '[Pu8 Ti4 Ge12]' _cell_volume [474.8716] _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 8 0.1719 0.3746 0.1040 1 Ti Ti1 4 0.0000 0.1281 0.2500 1 Ge Ge2 8 0.1439 0.1249 0.5895 1 Ge Ge3 4 0.0000 0.3694 0.7500 1 ]
ALEX_PBE
agm003545280
Nd3SmAu3
data_[Nd12Sm4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7856] _cell_length_b [11.0254] _cell_length_c [7.4097] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3447] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3SmAu3] _chemical_formula_sum '[Nd12 Sm4 Au12]' _cell_volume [799.2127] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.1773 0.5000 1 Nd Nd1 4 0.0000 0.2549 0.0000 1 Nd Nd2 4 0.1468 0.5000 0.3676 1 Sm Sm3 4 0.2437 0.5000 0.8695 1 Au Au4 8 0.2424 0.2537 0.7265 1 Au Au5 4 0.0662 0.0000 0.8125 1 ]
ALEX_PBE
agm003725677
PaAsRh3
data_[Pa4As4Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4866] _cell_length_b [3.9658] _cell_length_c [10.2484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PaAsRh3] _chemical_formula_sum '[Pa4 As4 Rh12]' _cell_volume [344.9225] _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 0.1855 0.7500 0.9971 1 As As1 4 0.1037 0.7500 0.6492 1 Rh Rh2 4 0.0652 0.7500 0.4126 1 Rh Rh3 4 0.1157 0.2500 0.1989 1 Rh Rh4 4 0.1320 0.2500 0.8186 1 ]
ALEX_PBE
agm003448656
Dy4MgSc2
data_[Dy8Mg2Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4350] _cell_length_b [6.6452] _cell_length_c [11.4399] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8222] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Dy4MgSc2] _chemical_formula_sum '[Dy8 Mg2 Sc4]' _cell_volume [401.2078] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.3571 0.5079 0.2096 1 Dy Dy1 2 0.0617 0.2500 0.6369 1 Dy Dy2 2 0.2106 0.7500 0.9306 1 Mg Mg3 2 0.0821 0.7500 0.6534 1 Sc Sc4 2 0.2162 0.2500 0.9258 1 Sc Sc5 2 0.4853 0.2500 0.4861 1 ]
ALEX_SCAN
agm002647692
BeMo2Pt
data_[Be4Mo8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0781] _cell_length_b [6.0781] _cell_length_c [6.0781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BeMo2Pt] _chemical_formula_sum '[Be4 Mo8 Pt4]' _cell_volume [224.5501] _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 [ Be Be0 4 0.0000 0.0000 0.0000 1 Mo Mo1 8 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005630099
Th2TeAu
data_[Th8Te4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.2508] _cell_length_b [6.2508] _cell_length_c [12.4079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Th2TeAu] _chemical_formula_sum '[Th8 Te4 Au4]' _cell_volume [484.8116] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.0000 0.0000 0.2387 1 Te Te1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001177374
KPrSn4
data_[K4Pr4Sn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9454] _cell_length_b [8.9454] _cell_length_c [8.9454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KPrSn4] _chemical_formula_sum '[K4 Pr4 Sn16]' _cell_volume [715.8062] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.7500 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 Sn Sn2 16 0.1258 0.1258 0.3742 1 ]
MP
mp-23302
RbI
data_[Rb1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4875] _cell_length_b [4.4875] _cell_length_c [4.4875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbI] _chemical_formula_sum '[Rb1 I1]' _cell_volume [90.3703] _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 I I1 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001368384
ScZnInRh
data_[Sc4Zn4In4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5417] _cell_length_b [6.5417] _cell_length_c [6.5417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScZnInRh] _chemical_formula_sum '[Sc4 Zn4 In4 Rh4]' _cell_volume [279.9400] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003413019
Dy2Ga3Au
data_[Dy16Ga24Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.3482] _cell_length_b [8.8541] _cell_length_c [15.4237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Dy2Ga3Au] _chemical_formula_sum '[Dy16 Ga24 Au8]' _cell_volume [1003.4852] _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 [ Dy Dy0 8 0.2427 0.0000 0.5000 1 Dy Dy1 8 0.2500 0.2500 0.2500 1 Ga Ga2 16 0.0000 0.2473 0.0821 1 Ga Ga3 8 0.0000 0.0000 0.1628 1 Au Au4 8 0.0000 0.0000 0.3308 1 ]
ALEX_SCAN
agm003177390
CuNiIr2
data_[Cu2Ni2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6735] _cell_length_b [3.6735] _cell_length_c [7.4254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CuNiIr2] _chemical_formula_sum '[Cu2 Ni2 Ir4]' _cell_volume [100.2023] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.5000 0.2500 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 Ir Ir3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm003413501
Na2Tl3Pd
data_[Na4Tl6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5961] _cell_length_b [5.5727] _cell_length_c [17.0428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Na2Tl3Pd] _chemical_formula_sum '[Na4 Tl6 Pd2]' _cell_volume [341.5368] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.2902 1 Tl Tl1 4 0.0000 0.5000 0.3751 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 Pd Pd3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003411718
Dy2CoGe3
data_[Dy2Co1Ge3] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0156] _cell_length_b [4.2060] _cell_length_c [7.0744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Dy2CoGe3] _chemical_formula_sum '[Dy2 Co1 Ge3]' _cell_volume [119.4826] _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 0.0000 0.4979 1 Dy Dy1 1 0.5000 0.5000 0.0183 1 Co Co2 1 0.0000 0.5000 0.3169 1 Ge Ge3 1 0.0000 0.0000 0.1891 1 Ge Ge4 1 0.0000 0.0000 0.8365 1 Ge Ge5 1 0.0000 0.5000 0.6412 1 ]
ALEX_PBE
agm001690206
TiNbPCl2
data_[Ti1Nb1P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5773] _cell_length_b [4.5773] _cell_length_c [5.1001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiNbPCl2] _chemical_formula_sum '[Ti1 Nb1 P1 Cl2]' _cell_volume [106.8581] _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 [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005639064
Sc2IrO6
data_[Sc4Ir2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.7770] _cell_length_b [4.7770] _cell_length_c [9.4720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Sc2IrO6] _chemical_formula_sum '[Sc4 Ir2 O12]' _cell_volume [216.1470] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.3297 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1935 0.1935 0.1546 1 O O3 4 0.2149 0.2149 0.5000 1 ]
ALEX_PBE
agm002870590
PdPt2O
data_[Pd4Pt8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.8576] _cell_length_b [4.8576] _cell_length_c [12.4671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [PdPt2O] _chemical_formula_sum '[Pd4 Pt8 O4]' _cell_volume [294.1749] _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 [ Pd Pd0 4 0.0000 0.0000 0.0000 1 Pt Pt1 8 0.0789 0.2500 0.6250 1 O O2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001215397
Gd2MnTl
data_[Gd2Mn1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8306] _cell_length_b [4.8306] _cell_length_c [4.3413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Gd2MnTl] _chemical_formula_sum '[Gd2 Mn1 Tl1]' _cell_volume [101.3032] _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 [ Gd Gd0 2 0.0000 0.5000 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Tl Tl2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003360023
Th4P2Se5
data_[Th8P4Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1712] _cell_length_b [8.0202] _cell_length_c [20.1878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Th4P2Se5] _chemical_formula_sum '[Th8 P4 Se10]' _cell_volume [675.3562] _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 4 0.0000 0.0000 0.3519 1 Th Th1 4 0.0000 0.2590 0.0000 1 P P2 4 0.0000 0.0000 0.2187 1 Se Se3 8 0.0000 0.2384 0.1441 1 Se Se4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003394794
Ca(PmRh)2
data_[Ca2Pm4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.5684] _cell_length_b [4.4495] _cell_length_c [10.7325] _cell_angle_alpha [90.0000] _cell_angle_beta [98.6102] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ca(PmRh)2] _chemical_formula_sum '[Ca2 Pm4 Rh4]' _cell_volume [262.9163] _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 0.0610 0.2500 0.2862 1 Pm Pm1 2 0.2662 0.7500 0.0338 1 Pm Pm2 2 0.3853 0.2500 0.6151 1 Rh Rh3 2 0.1550 0.7500 0.4695 1 Rh Rh4 2 0.1992 0.2500 0.8651 1 ]
ALEX_PBE
agm001197749
Tb2ThAl
data_[Tb2Th1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8106] _cell_length_b [4.8106] _cell_length_c [4.7880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2ThAl] _chemical_formula_sum '[Tb2 Th1 Al1]' _cell_volume [110.8049] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.0000 1 Th Th1 1 0.5000 0.5000 0.5000 1 Al Al2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006077899
Li3Zn4Co
data_[Li6Zn8Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1695] _cell_length_b [4.1695] _cell_length_c [12.4890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li3Zn4Co] _chemical_formula_sum '[Li6 Zn8 Co2]' _cell_volume [217.1215] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.2573 1 Li Li1 2 0.0000 0.0000 0.0000 1 Zn Zn2 8 0.0000 0.5000 0.1147 1 Co Co3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004599427
La6C3ClF2
data_[La12C6Cl2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.4111] _cell_length_b [3.8326] _cell_length_c [8.0492] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3341] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6C3ClF2] _chemical_formula_sum '[La12 C6 Cl2 F4]' _cell_volume [512.7297] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0062 0.0000 0.7219 1 La La1 4 0.1594 0.5000 0.6027 1 La La2 4 0.1778 0.5000 0.0681 1 C C3 4 0.1664 0.0000 0.8313 1 C C4 2 0.0000 0.5000 0.5000 1 Cl Cl5 2 0.0000 0.5000 0.0000 1 F F6 4 0.1750 0.0000 0.3457 1 ]
ALEX_PBE
agm003482803
Tb6SmTh2
data_[Tb6Sm1Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.5786] _cell_length_b [3.5786] _cell_length_c [26.4908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Tb6SmTh2] _chemical_formula_sum '[Tb6 Sm1 Th2]' _cell_volume [293.8053] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.2188 1 Tb Tb1 2 0.0000 0.0000 0.4369 1 Tb Tb2 2 0.3333 0.6667 0.8893 1 Sm Sm3 1 0.0000 0.0000 0.0000 1 Th Th4 2 0.3333 0.6667 0.3300 1 ]
MP
mp-768988
Li4Bi2O5
data_[Li16Bi8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [13.9115] _cell_length_b [5.3748] _cell_length_c [8.8437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [52] _chemical_formula_structural [Li4Bi2O5] _chemical_formula_sum '[Li16 Bi8 O20]' _cell_volume [661.2574] _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 0.0351 0.0597 0.6387 1 Li Li1 4 0.2477 0.7500 0.7500 1 Li Li2 4 0.2500 0.0000 0.4632 1 Bi Bi3 8 0.1182 0.5306 0.4471 1 O O4 8 0.0376 0.0588 0.8586 1 O O5 8 0.1182 0.5734 0.0272 1 O O6 4 0.2500 0.0000 0.8914 1 ]
ALEX_PBE
agm002420565
Be3IrCl
data_[Be3Ir1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9706] _cell_length_b [3.9706] _cell_length_c [3.9706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Be3IrCl] _chemical_formula_sum '[Be3 Ir1 Cl1]' _cell_volume [62.5970] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 3 0.0000 0.5000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002887278
ScTlI2
data_[Sc4Tl4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [10.2404] _cell_length_b [10.2404] _cell_length_c [6.2153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ScTlI2] _chemical_formula_sum '[Sc4 Tl4 I8]' _cell_volume [651.7669] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 I I2 8 0.1100 0.2500 0.6250 1 ]
ALEX_PBE
agm004943782
LiAc2Hg6Pd
data_[Li2Ac4Hg12Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1689] _cell_length_b [10.2709] _cell_length_c [7.1058] _cell_angle_alpha [90.0000] _cell_angle_beta [133.9756] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiAc2Hg6Pd] _chemical_formula_sum '[Li2 Ac4 Hg12 Pd2]' _cell_volume [534.0875] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Ac Ac1 4 0.0000 0.2152 0.5000 1 Hg Hg2 4 0.0000 0.2603 0.0000 1 Hg Hg3 4 0.2012 0.5000 0.9197 1 Hg Hg4 4 0.2179 0.5000 0.4804 1 Pd Pd5 2 0.0000 0.0000 0.0000 1 ]
OQMD
469257
K2FePd
data_[K8Fe4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8161] _cell_length_b [7.8161] _cell_length_c [7.8161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2FePd] _chemical_formula_sum '[K8 Fe4 Pd4]' _cell_volume [477.5029] _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 Fe Fe1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]