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OQMD
492082
AcSn2Pb
data_[Ac4Sn8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8302] _cell_length_b [7.8302] _cell_length_c [7.8302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcSn2Pb] _chemical_formula_sum '[Ac4 Sn8 Pb4]' _cell_volume [480.0770] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005490538
Sb3Te
data_[Sb6Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.4558] _cell_length_b [6.3677] _cell_length_c [8.5738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Sb3Te] _chemical_formula_sum '[Sb6 Te2]' _cell_volume [243.2655] _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 [ Sb Sb0 4 0.0000 0.2641 0.1148 1 Sb Sb1 2 0.0000 0.5000 0.6389 1 Te Te2 2 0.0000 0.0000 0.5969 1 ]
ALEX_PBE
agm006128800
Tb12SnRh6
data_[Tb24Sn2Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.9251] _cell_length_b [9.9251] _cell_length_c [9.9251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Tb12SnRh6] _chemical_formula_sum '[Tb24 Sn2 Rh12]' _cell_volume [977.7117] _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 24 0.0000 0.3012 0.1894 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Rh Rh2 12 0.0000 0.1302 0.5000 1 ]
ALEX_PBE
agm004702767
Sr3SmPa3N8
data_[Sr9Sm3Pa9N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.1941] _cell_length_b [7.1941] _cell_length_c [18.0585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr3SmPa3N8] _chemical_formula_sum '[Sr9 Sm3 Pa9 N24]' _cell_volume [809.4111] _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 9 0.0000 0.5000 0.0000 1 Sm Sm1 3 0.0000 0.0000 0.5000 1 Pa Pa2 9 0.0000 0.5000 0.5000 1 N N3 18 0.0148 0.5074 0.7724 1 N N4 6 0.0000 0.0000 0.2365 1 ]
ALEX_SCAN
agm003152213
YInHg
data_[Y2In2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.7487] _cell_length_b [4.7487] _cell_length_c [7.3477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [YInHg] _chemical_formula_sum '[Y2 In2 Hg2]' _cell_volume [143.4923] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.2041 1 In In1 2 0.3333 0.6667 0.9235 1 Hg Hg2 2 0.3333 0.6667 0.5130 1 ]
ALEX_PBE
agm001057326
SrBiI
data_[Sr4Bi4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.3947] _cell_length_b [4.9453] _cell_length_c [12.0354] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0018] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SrBiI] _chemical_formula_sum '[Sr4 Bi4 I4]' _cell_volume [559.0691] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.1547 0.5000 0.0231 1 Sr Sr1 2 0.3724 0.0000 0.5829 1 Bi Bi2 2 0.0147 0.0000 0.7856 1 Bi Bi3 2 0.3321 0.0000 0.8580 1 I I4 2 0.1895 0.5000 0.4630 1 I I5 2 0.4848 0.5000 0.1582 1 ]
ALEX_PBE
agm001635338
Sr2AgHgH
data_[Sr2Ag1Hg1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5156] _cell_length_b [5.5156] _cell_length_c [4.0560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2AgHgH] _chemical_formula_sum '[Sr2 Ag1 Hg1 H1]' _cell_volume [123.3894] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002180623
CeCdRh4
data_[Ce4Cd4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3680] _cell_length_b [7.3680] _cell_length_c [7.3680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeCdRh4] _chemical_formula_sum '[Ce4 Cd4 Rh16]' _cell_volume [399.9831] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 Rh Rh2 16 0.1244 0.1244 0.6244 1 ]
ALEX_PBE
agm001061489
CeCrP
data_[Ce2Cr2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9960] _cell_length_b [3.9960] _cell_length_c [6.7431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CeCrP] _chemical_formula_sum '[Ce2 Cr2 P2]' _cell_volume [107.6706] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.1758 1 Cr Cr1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.6910 1 ]
ALEX_PBE
agm001970280
LuInPb2
data_[Lu3In3Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4507] _cell_length_b [3.4507] _cell_length_c [35.9011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LuInPb2] _chemical_formula_sum '[Lu3 In3 Pb6]' _cell_volume [370.2046] _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 [ Lu Lu0 3 0.0000 0.0000 0.0000 1 In In1 3 -0.0000 -0.0000 0.5000 1 Pb Pb2 6 0.0000 0.0000 0.0877 1 ]
ALEX_PBE
agm004510220
Ca2NiGe3Pd4
data_[Ca2Ni1Ge3Pd4] 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 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 [4.1856] _cell_length_b [4.1856] _cell_length_c [10.6395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2NiGe3Pd4] _chemical_formula_sum '[Ca2 Ni1 Ge3 Pd4]' _cell_volume [186.3960] _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 0.5000 0.2403 1 Ni Ni1 1 0.5000 0.5000 0.0000 1 Ge Ge2 2 0.0000 0.5000 0.6339 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 Pd Pd4 2 0.0000 0.5000 0.8644 1 Pd Pd5 1 0.0000 0.0000 0.5000 1 Pd Pd6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001562596
K2NbIrCl
data_[K2Nb1Ir1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.7490] _cell_length_b [6.7490] _cell_length_c [4.7401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2NbIrCl] _chemical_formula_sum '[K2 Nb1 Ir1 Cl1]' _cell_volume [215.9109] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004659370
Sm2Dy3Ho6Th
data_[Sm4Dy6Ho12Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1619] _cell_length_b [10.6617] _cell_length_c [11.7433] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0631] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm2Dy3Ho6Th] _chemical_formula_sum '[Sm4 Dy6 Ho12 Th2]' _cell_volume [759.6299] _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 0.0000 0.3334 0.0000 1 Dy Dy1 4 0.0000 0.1672 0.5000 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Ho Ho3 8 0.2494 0.1649 0.2506 1 Ho Ho4 4 0.2451 0.0000 0.7493 1 Th Th5 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003196763
K2Cl
data_[K8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4367] _cell_length_b [18.4306] _cell_length_c [6.3935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [K2Cl] _chemical_formula_sum '[K8 Cl4]' _cell_volume [522.8114] _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 0.0000 0.0741 0.2500 1 K K1 4 0.0000 0.3137 0.2500 1 Cl Cl2 4 0.0000 0.3033 0.7500 1 ]
ALEX_PBE
agm004722134
Dy8As3PSe4
data_[Dy24As9P3Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1567] _cell_length_b [8.1567] _cell_length_c [20.1429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy8As3PSe4] _chemical_formula_sum '[Dy24 As9 P3 Se12]' _cell_volume [1160.6107] _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 [ Dy Dy0 18 0.0057 0.5029 0.7447 1 Dy Dy1 6 0.0000 0.0000 0.2540 1 As As2 9 0.0000 0.5000 0.0000 1 P P3 3 -0.0000 -0.0000 0.0000 1 Se Se4 9 0.0000 0.5000 0.5000 1 Se Se5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004710832
La8TcGe3Br4
data_[La24Tc3Ge9Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7640] _cell_length_b [8.7640] _cell_length_c [22.4331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8TcGe3Br4] _chemical_formula_sum '[La24 Tc3 Ge9 Br12]' _cell_volume [1492.1928] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0179 0.5089 0.7357 1 La La1 6 0.0000 0.0000 0.2601 1 Tc Tc2 3 -0.0000 -0.0000 0.0000 1 Ge Ge3 9 0.0000 0.5000 0.0000 1 Br Br4 9 0.0000 0.5000 0.5000 1 Br Br5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003891657
TaTeRu
data_[Ta2Te2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.1632] _cell_length_b [3.1610] _cell_length_c [3.1694] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1056] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TaTeRu] _chemical_formula_sum '[Ta2 Te2 Ru2]' _cell_volume [119.9659] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.3566 0.0000 0.2895 1 Te Te1 2 0.1706 0.5000 0.8320 1 Ru Ru2 2 0.4728 0.5000 0.8785 1 ]
ALEX_SCAN
agm003160353
KAuSe
data_[K1Au1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.4150] _cell_length_b [4.4150] _cell_length_c [4.7461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [KAuSe] _chemical_formula_sum '[K1 Au1 Se1]' _cell_volume [80.1180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.6667 0.3333 0.0000 1 Au Au1 1 0.3333 0.6667 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002289221
CeMn
data_[Ce2Mn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.2643] _cell_length_b [3.3975] _cell_length_c [4.1233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [CeMn] _chemical_formula_sum '[Ce2 Mn2]' _cell_volume [73.7470] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.2500 0.5000 0.2751 1 Mn Mn1 2 0.2500 0.0000 0.9073 1 ]
ALEX_PBE
agm003678476
Ac5DyPb6
data_[Ac10Dy2Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3423] _cell_length_b [15.4883] _cell_length_c [9.1149] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8328] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac5DyPb6] _chemical_formula_sum '[Ac10 Dy2 Pb12]' _cell_volume [873.0076] _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 0.3223 0.5000 1 Ac Ac1 4 0.0000 0.3412 0.0000 1 Ac Ac2 2 0.0000 0.0000 0.5000 1 Dy Dy3 2 0.0000 0.0000 0.0000 1 Pb Pb4 8 0.0157 0.1587 0.2362 1 Pb Pb5 4 0.0524 0.5000 0.7434 1 ]
ALEX_PBE
agm002259404
RbNpCO3F
data_[Rb1Np1C1O3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Np 1.3600 1.7500 1.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.3074] _cell_length_b [5.3074] _cell_length_c [4.9582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [RbNpCO3F] _chemical_formula_sum '[Rb1 Np1 C1 O3 F1]' _cell_volume [120.9548] _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 0.5000 1 Np Np1 1 0.3333 0.6667 0.0000 1 C C2 1 0.6667 0.3333 0.0000 1 O O3 3 0.3827 0.1914 0.0000 1 F F4 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm004531985
Pu2Be3NiP4
data_[Pu2Be3Ni1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0004] _cell_length_b [4.0004] _cell_length_c [8.7300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pu2Be3NiP4] _chemical_formula_sum '[Pu2 Be3 Ni1 P4]' _cell_volume [139.7096] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.5000 0.7656 1 Be Be1 2 0.0000 0.5000 0.1131 1 Be Be2 1 0.0000 0.0000 0.5000 1 Ni Ni3 1 0.5000 0.5000 0.5000 1 P P4 2 0.0000 0.5000 0.3629 1 P P5 1 0.0000 0.0000 0.0000 1 P P6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005124186
TbHoSb2
data_[Tb3Ho3Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3507] _cell_length_b [4.3507] _cell_length_c [22.2768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbHoSb2] _chemical_formula_sum '[Tb3 Ho3 Sb6]' _cell_volume [365.1822] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.5019 1 Ho Ho1 3 0.0000 0.0000 0.3312 1 Sb Sb2 3 0.0000 0.0000 0.7480 1 Sb Sb3 3 0.0000 0.0000 0.9189 1 ]
ALEX_SCAN
agm004369829
LiTaTl2
data_[Li4Ta4Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9490] _cell_length_b [6.9490] _cell_length_c [6.9490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTaTl2] _chemical_formula_sum '[Li4 Ta4 Tl8]' _cell_volume [335.5537] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001012623
AcGaSi
data_[Ac8Ga8Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [6.3959] _cell_length_b [11.1898] _cell_length_c [8.8497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [AcGaSi] _chemical_formula_sum '[Ac8 Ga8 Si8]' _cell_volume [633.3623] _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 [ Ac Ac0 8 0.0000 0.0000 0.9734 1 Ga Ga1 8 0.0000 0.0000 0.6038 1 Si Si2 8 0.0000 0.0000 0.3293 1 ]
ALEX_PBE
agm005459114
Re2Pb
data_[Re8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.0488] _cell_length_b [14.6717] _cell_length_c [4.7163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Re2Pb] _chemical_formula_sum '[Re8 Pb4]' _cell_volume [210.9669] _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 [ Re Re0 4 0.0000 0.2115 0.7500 1 Re Re1 4 0.0000 0.4473 0.2500 1 Pb Pb2 4 0.0000 0.1126 0.2500 1 ]
ALEX_PBE
agm006040437
In(Ag4Se3)2
data_[In2Ag16Se12] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [8.1507] _cell_length_b [7.9813] _cell_length_c [11.0245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [In(Ag4Se3)2] _chemical_formula_sum '[In2 Ag16 Se12]' _cell_volume [717.1796] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.2546 0.0156 1 Ag Ag1 4 0.1936 0.5262 0.7642 1 Ag Ag2 4 0.2043 0.1099 0.3730 1 Ag Ag3 4 0.2367 0.1695 0.6422 1 Ag Ag4 2 0.0000 0.6240 0.5356 1 Ag Ag5 2 0.0000 0.6966 0.9712 1 Se Se6 4 0.2352 0.7594 0.3896 1 Se Se7 2 0.0000 0.0126 0.1756 1 Se Se8 2 0.0000 0.2896 0.5164 1 Se Se9 2 0.0000 0.5096 0.1610 1 Se Se10 2 0.0000 0.7999 0.7501 1 ]
ALEX_PBE
agm005725400
Mg3AlIn2
data_[Mg6Al2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4631] _cell_length_b [13.6005] _cell_length_c [4.3475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Mg3AlIn2] _chemical_formula_sum '[Mg6 Al2 In4]' _cell_volume [263.8905] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.1630 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.5000 1 Al Al2 2 0.0000 0.0000 0.0000 1 In In3 4 0.0000 0.3390 0.0000 1 ]
ALEX_SCAN
agm002261508
NdCdSn
data_[Nd2Cd2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.8593] _cell_length_b [4.8593] _cell_length_c [7.4133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NdCdSn] _chemical_formula_sum '[Nd2 Cd2 Sn2]' _cell_volume [151.5956] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Cd Cd1 2 0.3333 0.6667 0.2500 1 Sn Sn2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm003489800
Pr2Ga6Ir
data_[Pr4Ga12Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.0061] _cell_length_b [11.6791] _cell_length_c [4.4188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr2Ga6Ir] _chemical_formula_sum '[Pr4 Ga12 Ir2]' _cell_volume [361.5689] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.2165 0.5000 1 Ga Ga1 8 0.2003 0.3666 0.0000 1 Ga Ga2 4 0.2454 0.5000 0.5000 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001921176
ZrPaTaMo
data_[Zr4Pa4Ta4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8701] _cell_length_b [6.8701] _cell_length_c [6.8701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrPaTaMo] _chemical_formula_sum '[Zr4 Pa4 Ta4 Mo4]' _cell_volume [324.2498] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Pa Pa2 4 0.2500 0.2500 0.2500 1 Mo Mo3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004707938
RbV4(HgO4)3
data_[Rb3V12Hg9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [12.4197] _cell_length_b [12.4197] _cell_length_c [6.9909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [RbV4(HgO4)3] _chemical_formula_sum '[Rb3 V12 Hg9 O36]' _cell_volume [933.8658] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.0000 1 V V1 9 0.0000 0.4241 0.5000 1 V V2 3 0.0000 0.0000 0.5000 1 Hg Hg3 9 0.0000 0.5671 0.0000 1 O O4 18 0.0597 0.4606 0.7998 1 O O5 9 0.0000 0.5657 0.5000 1 O O6 9 0.0000 0.8610 0.5000 1 ]
ALEX_PBE
agm003858357
RuPtPb2
data_[Ru1Pt1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2708] _cell_length_b [3.2708] _cell_length_c [8.4075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [RuPtPb2] _chemical_formula_sum '[Ru1 Pt1 Pb2]' _cell_volume [89.9434] _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 [ Ru Ru0 1 0.5000 0.5000 0.7056 1 Pt Pt1 1 0.0000 0.0000 0.5428 1 Pb Pb2 1 0.0000 0.0000 0.9346 1 Pb Pb3 1 0.5000 0.5000 0.3170 1 ]
ALEX_PBE
agm006000219
NbV3Tc4
data_[Nb1V3Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0708] _cell_length_b [3.0708] _cell_length_c [12.3030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbV3Tc4] _chemical_formula_sum '[Nb1 V3 Tc4]' _cell_volume [116.0119] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.0000 1 V V1 2 0.5000 0.5000 0.2559 1 V V2 1 0.5000 0.5000 0.5000 1 Tc Tc3 2 0.0000 0.0000 0.1348 1 Tc Tc4 2 0.0000 0.0000 0.3780 1 ]
OQMD
520996
GdCrGa2
data_[Gd4Cr4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6903] _cell_length_b [6.6903] _cell_length_c [6.6903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdCrGa2] _chemical_formula_sum '[Gd4 Cr4 Ga8]' _cell_volume [299.4556] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Ga Ga2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001118213
Na2CaBr
data_[Na2Ca1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7144] _cell_length_b [3.7144] _cell_length_c [9.7297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2CaBr] _chemical_formula_sum '[Na2 Ca1 Br1]' _cell_volume [134.2382] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.1825 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 Br Br2 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002471948
Rb3TeF
data_[Rb3Te1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4682] _cell_length_b [5.4682] _cell_length_c [5.4682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3TeF] _chemical_formula_sum '[Rb3 Te1 F1]' _cell_volume [163.5029] _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 3 0.0000 0.5000 0.5000 1 Te Te1 1 0.0000 0.0000 0.0000 1 F F2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004954836
Li2SnHgBr6
data_[Li6Sn3Hg3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.1366] _cell_length_b [7.1366] _cell_length_c [19.5432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Li2SnHgBr6] _chemical_formula_sum '[Li6 Sn3 Hg3 Br18]' _cell_volume [861.9947] _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 0.0136 1 Li Li1 3 0.0000 0.0000 0.5066 1 Sn Sn2 3 0.0000 0.0000 0.8178 1 Hg Hg3 3 0.0000 0.0000 0.3146 1 Br Br4 9 0.0246 0.3398 0.5866 1 Br Br5 9 0.0447 0.6984 0.0834 1 ]
ALEX_PBE
agm003491539
Er6Mg2Os
data_[Er12Mg4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.4718] _cell_length_b [8.4899] _cell_length_c [11.0540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er6Mg2Os] _chemical_formula_sum '[Er12 Mg4 Os2]' _cell_volume [513.5184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.0000 0.2684 0.1547 1 Er Er1 4 0.0000 0.3237 0.5000 1 Mg Mg2 4 0.0000 0.0000 0.3596 1 Os Os3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003448502
Nb2Pd4Au
data_[Nb4Pd8Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4229] _cell_length_b [6.8223] _cell_length_c [7.3656] _cell_angle_alpha [65.0057] _cell_angle_beta [69.7934] _cell_angle_gamma [75.8430] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Nb2Pd4Au] _chemical_formula_sum '[Nb4 Pd8 Au2]' _cell_volume [230.2185] _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 1 0.0063 0.3014 0.4680 1 Nb Nb1 1 0.2864 0.4275 0.0376 1 Nb Nb2 1 0.4506 0.9879 0.3361 1 Nb Nb3 1 0.5387 0.3912 0.3517 1 Pd Pd4 1 0.0969 0.6735 0.4895 1 Pd Pd5 1 0.2436 0.2489 0.7713 1 Pd Pd6 1 0.5699 0.5750 0.6164 1 Pd Pd7 1 0.6670 0.9689 0.6309 1 Pd Pd8 1 0.7078 0.1538 0.9143 1 Pd Pd9 1 0.8112 0.5236 0.9261 1 Pd Pd10 1 0.8677 0.7143 0.1849 1 Pd Pd11 1 0.9717 0.1024 0.2118 1 Au Au12 1 0.1367 0.8665 0.7532 1 Au Au13 1 0.3952 0.8151 0.0583 1 ]
ALEX_PBE
agm006111970
La12Pr6Tm
data_[La36Pr18Tm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [13.6746] _cell_length_b [13.6746] _cell_length_c [13.1275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La12Pr6Tm] _chemical_formula_sum '[La36 Pr18 Tm3]' _cell_volume [2125.9039] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0000 0.2613 0.0000 1 La La1 18 0.0559 0.5279 0.1113 1 Pr Pr2 18 0.0889 0.1777 0.7705 1 Tm Tm3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003433700
La2InNi3
data_[La16In8Ni24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [8.1889] _cell_length_b [8.9101] _cell_length_c [14.4859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [La2InNi3] _chemical_formula_sum '[La16 In8 Ni24]' _cell_volume [1056.9428] _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 [ La La0 8 0.2301 0.0000 0.0000 1 La La1 8 0.2500 0.2500 0.2500 1 In In2 8 0.0000 0.0000 0.3353 1 Ni Ni3 16 0.0000 0.2405 0.0823 1 Ni Ni4 8 0.0000 0.0000 0.1564 1 ]
ALEX_SCAN
agm003158140
Fe2Tc
data_[Fe4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.5512] _cell_length_b [3.5785] _cell_length_c [7.5696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Fe2Tc] _chemical_formula_sum '[Fe4 Tc2]' _cell_volume [69.1065] _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 [ Fe Fe0 4 0.0000 0.5000 0.3307 1 Tc Tc1 2 0.0000 0.5000 0.0000 1 ]
OQMD
1619773
Ca2Mg4CuAg
data_[Ca4Mg8Cu2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.2357] _cell_length_b [3.4073] _cell_length_c [22.3322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ca2Mg4CuAg] _chemical_formula_sum '[Ca4 Mg8 Cu2 Ag2]' _cell_volume [550.5823] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.4155 1 Ca Ca1 2 0.0000 0.0000 0.5813 1 Mg Mg2 4 0.2900 0.0000 0.3060 1 Mg Mg3 4 0.3007 0.0000 0.6933 1 Cu Cu4 2 0.0000 0.0000 0.8036 1 Ag Ag5 2 0.0000 0.0000 0.2009 1 ]
ALEX_PBE
agm002912342
Y(BeSn)2
data_[Y2Be4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4131] _cell_length_b [4.4131] _cell_length_c [10.0073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y(BeSn)2] _chemical_formula_sum '[Y2 Be4 Sn4]' _cell_volume [194.9001] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Be Be1 4 0.0000 0.0000 0.3952 1 Sn Sn2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm006012025
Er(GaRh2)2
data_[Er2Ga4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.2038] _cell_length_b [6.2038] _cell_length_c [6.0448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Er(GaRh2)2] _chemical_formula_sum '[Er2 Ga4 Rh8]' _cell_volume [232.6448] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.5000 0.0000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001933874
PaSnRu2
data_[Pa3Sn3Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4918] _cell_length_b [3.4918] _cell_length_c [22.8106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaSnRu2] _chemical_formula_sum '[Pa3 Sn3 Ru6]' _cell_volume [240.8552] _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 [ Pa Pa0 3 -0.0000 -0.0000 0.5000 1 Sn Sn1 3 0.0000 0.0000 0.0000 1 Ru Ru2 6 0.0000 0.0000 0.2424 1 ]
ALEX_PBE
agm002407349
Rb3BCl
data_[Rb3B1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.2324] _cell_length_b [6.2324] _cell_length_c [6.2324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3BCl] _chemical_formula_sum '[Rb3 B1 Cl1]' _cell_volume [242.0824] _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 3 0.0000 0.0000 0.5000 1 B B1 1 0.5000 0.5000 0.5000 1 Cl Cl2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005702278
Ac3Mg7Au4
data_[Ac6Mg14Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.4140] _cell_length_b [4.5523] _cell_length_c [10.7471] _cell_angle_alpha [90.0000] _cell_angle_beta [123.9133] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3Mg7Au4] _chemical_formula_sum '[Ac6 Mg14 Au8]' _cell_volume [707.0272] _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 0.1944 0.5000 0.7037 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0099 0.5000 0.2993 1 Mg Mg3 4 0.1625 0.0000 0.4280 1 Mg Mg4 4 0.1779 0.5000 0.0138 1 Mg Mg5 2 0.0000 0.0000 0.5000 1 Au Au6 4 0.1156 0.0000 0.8314 1 Au Au7 4 0.1588 0.5000 0.2661 1 ]
ALEX_PBE
agm002927425
K(CaCd)2
data_[K2Ca4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2486] _cell_length_b [5.2486] _cell_length_c [13.8167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K(CaCd)2] _chemical_formula_sum '[K2 Ca4 Cd4]' _cell_volume [380.6133] _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 [ K K0 2 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.5000 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.3956 1 ]
ALEX_PBE
agm001962984
Ta2VN
data_[Ta6V3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8996] _cell_length_b [2.8996] _cell_length_c [24.0290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ta2VN] _chemical_formula_sum '[Ta6 V3 N3]' _cell_volume [174.9556] _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 [ Ta Ta0 6 0.0000 0.0000 0.1075 1 V V1 3 0.0000 0.0000 0.0000 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004257177
Si2AgSe
data_[Si4Ag2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0948] _cell_length_b [3.7766] _cell_length_c [3.7801] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1246] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Si2AgSe] _chemical_formula_sum '[Si4 Ag2 Se2]' _cell_volume [152.1540] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.2458 0.5000 0.7639 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001803011
SnTe2HN
data_[Sn1Te2H1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3436] _cell_length_b [4.3436] _cell_length_c [5.5813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SnTe2HN] _chemical_formula_sum '[Sn1 Te2 H1 N1]' _cell_volume [105.3015] _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 [ Sn Sn0 1 0.5000 0.5000 0.5000 1 Te Te1 2 0.0000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002548489
Na3TaTl
data_[Na3Ta1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6099] _cell_length_b [5.6099] _cell_length_c [5.6099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Na3TaTl] _chemical_formula_sum '[Na3 Ta1 Tl1]' _cell_volume [176.5453] _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 3 0.0000 0.0000 0.5000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 Tl Tl2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006108677
Tb4MnBr5
data_[Tb8Mn2Br10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mn 1.5500 1.4000 0.6483 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.1667] _cell_length_b [3.8512] _cell_length_c [9.1275] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4618] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb4MnBr5] _chemical_formula_sum '[Tb8 Mn2 Br10]' _cell_volume [618.3549] _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 0.0007 0.0000 0.2330 1 Tb Tb1 4 0.1360 0.5000 0.0701 1 Mn Mn2 2 0.0000 0.5000 0.0000 1 Br Br3 4 0.1672 0.0000 0.3185 1 Br Br4 4 0.1700 0.0000 0.8505 1 Br Br5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004628487
Ca2Pm3YSe6
data_[Ca4Pm6Y2Se12] 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 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1813] _cell_length_b [12.4543] _cell_length_c [7.3109] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1877] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Pm3YSe6] _chemical_formula_sum '[Ca4 Pm6 Y2 Se12]' _cell_volume [617.5483] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.3335 0.0000 1 Pm Pm1 4 0.0000 0.1706 0.5000 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Y Y3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2457 0.1655 0.2405 1 Se Se5 4 0.2488 0.0000 0.7538 1 ]
OQMD
389813
Pr2TaTi
data_[Pr8Ta4Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3497] _cell_length_b [7.3497] _cell_length_c [7.3497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pr2TaTi] _chemical_formula_sum '[Pr8 Ta4 Ti4]' _cell_volume [397.0122] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2500 0.2500 0.2500 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Ti Ti2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001284728
LiHoGeRu
data_[Li4Ho4Ge4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4403] _cell_length_b [6.4403] _cell_length_c [6.4403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiHoGeRu] _chemical_formula_sum '[Li4 Ho4 Ge4 Ru4]' _cell_volume [267.1222] _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 0.5000 1 Ho Ho1 4 0.2500 0.2500 0.7500 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004136656
TlPtPb
data_[Tl2Pt2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4486] _cell_length_b [3.4486] _cell_length_c [12.5626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TlPtPb] _chemical_formula_sum '[Tl2 Pt2 Pb2]' _cell_volume [149.4093] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.3073 1 Pt Pt1 2 0.0000 0.0000 0.6617 1 Pb Pb2 2 0.0000 0.0000 0.0310 1 ]
ALEX_PBE
agm003715576
CsCN3
data_[Cs4C4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0862] _cell_length_b [4.5669] _cell_length_c [11.2553] _cell_angle_alpha [90.0000] _cell_angle_beta [97.5113] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsCN3] _chemical_formula_sum '[Cs4 C4 N12]' _cell_volume [666.8835] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1379 0.0000 0.1186 1 C C1 4 0.0440 0.5000 0.8543 1 N N2 4 0.1279 0.5000 0.9083 1 N N3 4 0.1284 0.5000 0.5222 1 N N4 4 0.1903 0.5000 0.6000 1 ]
ALEX_PBE
agm004317396
InOs2Se
data_[In2Os4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9901] _cell_length_b [4.5998] _cell_length_c [9.9049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [InOs2Se] _chemical_formula_sum '[In2 Os4 Se2]' _cell_volume [136.2321] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.2465 1 Os Os1 2 0.0000 0.0000 0.7566 1 Os Os2 2 0.0000 0.5000 0.0270 1 Se Se3 2 0.0000 0.5000 0.4699 1 ]
OQMD
751731
MgBi
data_[Mg10Bi10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.5218] _cell_length_b [16.6452] _cell_length_c [5.8353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MgBi] _chemical_formula_sum '[Mg10 Bi10]' _cell_volume [536.3261] _cell_formula_units_Z [10] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.2000 0.2149 1 Mg Mg1 4 0.5000 0.1971 0.8524 1 Mg Mg2 2 0.5000 0.0000 0.8494 1 Bi Bi3 4 0.0000 0.1162 0.7326 1 Bi Bi4 4 0.5000 0.1203 0.3418 1 Bi Bi5 2 0.0000 0.0000 0.1987 1 ]
ALEX_PBE
agm002334334
TmCrAs
data_[Tm3Cr3As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9397] _cell_length_b [6.9397] _cell_length_c [3.8902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TmCrAs] _chemical_formula_sum '[Tm3 Cr3 As3]' _cell_volume [162.2490] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 3 0.0000 0.4066 0.5000 1 Cr Cr1 3 0.0000 0.7689 0.0000 1 As As2 2 0.3333 0.6667 0.0000 1 As As3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002843851
KSrI2
data_[K4Sr4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.9615] _cell_length_b [7.9615] _cell_length_c [15.3496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KSrI2] _chemical_formula_sum '[K4 Sr4 I8]' _cell_volume [972.9508] _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 0.0000 0.0000 0.5000 1 Sr Sr1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2243 0.2500 0.1250 1 ]
ALEX_PBE
agm004883173
SrHf(AsS4)2
data_[Sr1Hf1As2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.1663] _cell_length_b [6.1663] _cell_length_c [8.8199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [SrHf(AsS4)2] _chemical_formula_sum '[Sr1 Hf1 As2 S8]' _cell_volume [290.4311] _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 Hf Hf1 1 0.0000 0.0000 0.5000 1 As As2 2 0.3333 0.6667 0.7454 1 S S3 6 0.0144 0.6841 0.3218 1 S S4 2 0.3333 0.6667 0.9866 1 ]
ALEX_PBE
agm002583003
ZnRuS3
data_[Zn1Ru1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6288] _cell_length_b [4.6288] _cell_length_c [4.6288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnRuS3] _chemical_formula_sum '[Zn1 Ru1 S3]' _cell_volume [99.1787] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Ru Ru1 1 0.0000 0.0000 0.0000 1 S S2 3 0.0000 0.0000 0.5000 1 ]
OQMD
1734007
NaCaZrH6
data_[Na4Ca4Zr4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6438] _cell_length_b [7.6438] _cell_length_c [7.6438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaCaZrH6] _chemical_formula_sum '[Na4 Ca4 Zr4 H24]' _cell_volume [446.6098] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Zr Zr2 4 0.2500 0.2500 0.2500 1 H H3 24 0.0100 0.2500 0.7500 1 ]
ALEX_PBE
agm004810164
Er4SiGeTe2
data_[Er4Si1Ge1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2704] _cell_length_b [4.2016] _cell_length_c [7.4378] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0057] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Er4SiGeTe2] _chemical_formula_sum '[Er4 Si1 Ge1 Te2]' _cell_volume [214.8166] _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 2 0.2402 0.5000 0.2180 1 Er Er1 2 0.2622 0.0000 0.7825 1 Si Si2 1 0.5000 0.5000 0.0000 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 Te Te4 1 0.0000 0.5000 0.5000 1 Te Te5 1 0.5000 0.0000 0.5000 1 ]
OQMD
1743007
BaEr2CdO5
data_[Ba2Er4Cd2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9905] _cell_length_b [5.7694] _cell_length_c [11.7433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaEr2CdO5] _chemical_formula_sum '[Ba2 Er4 Cd2 O10]' _cell_volume [270.3657] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.5000 1 Er Er1 4 0.0000 0.0000 0.2921 1 Cd Cd2 2 0.0000 0.5000 0.0000 1 O O3 8 0.0000 0.2541 0.1605 1 O O4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004678944
Ca3Ni9SbP2
data_[Ca3Ni9Sb1P2] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8534] _cell_length_b [5.8534] _cell_length_c [8.5850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca3Ni9SbP2] _chemical_formula_sum '[Ca3 Ni9 Sb1 P2]' _cell_volume [254.7308] _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 0.3333 0.6667 0.6614 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 Ni Ni2 6 0.1465 0.2930 0.2685 1 Ni Ni3 3 0.0000 0.5000 0.0000 1 Sb Sb4 1 0.0000 0.0000 0.5000 1 P P5 2 0.3333 0.6667 0.1617 1 ]
ALEX_PBE
agm001182115
UCu4Ni
data_[U4Cu16Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9565] _cell_length_b [6.9565] _cell_length_c [6.9565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [UCu4Ni] _chemical_formula_sum '[U4 Cu16 Ni4]' _cell_volume [336.6421] _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 Cu Cu1 16 0.1262 0.1262 0.6262 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004045998
BaBr
data_[Ba4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.2642] _cell_length_b [4.3012] _cell_length_c [21.7354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [BaBr] _chemical_formula_sum '[Ba4 Br4]' _cell_volume [398.6472] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.2500 0.9046 1 Br Br1 4 0.0000 0.2500 0.3422 1 ]
ALEX_PBE
agm004588085
Ba6As2PI2
data_[Ba12As4P2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3678] _cell_length_b [14.4673] _cell_length_c [8.7693] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7928] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba6As2PI2] _chemical_formula_sum '[Ba12 As4 P2 I4]' _cell_volume [1005.0139] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2339 0.1633 0.7048 1 Ba Ba1 4 0.2395 0.5000 0.7036 1 As As2 4 0.0000 0.3325 0.5000 1 P P3 2 0.0000 0.0000 0.5000 1 I I4 4 0.0000 0.1676 0.0000 1 ]
ALEX_PBE
agm002659129
CrCuCl2
data_[Cr4Cu4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5384] _cell_length_b [6.5384] _cell_length_c [6.5384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrCuCl2] _chemical_formula_sum '[Cr4 Cu4 Cl8]' _cell_volume [279.5183] _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 [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002885792
ZrSc2Cu
data_[Zr4Sc8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6443] _cell_length_b [7.6443] _cell_length_c [5.8463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrSc2Cu] _chemical_formula_sum '[Zr4 Sc8 Cu4]' _cell_volume [341.6339] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Sc Sc1 8 0.1996 0.2500 0.6250 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004458148
ReHg
data_[Re4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.9001] _cell_length_b [8.9001] _cell_length_c [2.7144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [ReHg] _chemical_formula_sum '[Re4 Hg4]' _cell_volume [215.0120] _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 [ Re Re0 4 0.0924 0.0924 0.5000 1 Hg Hg1 4 0.2085 0.7915 0.5000 1 ]
ALEX_PBE
agm002785862
TiCoBr2
data_[Ti3Co3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3223] _cell_length_b [3.3223] _cell_length_c [24.7024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TiCoBr2] _chemical_formula_sum '[Ti3 Co3 Br6]' _cell_volume [236.1322] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 -0.0000 -0.0000 0.5000 1 Co Co1 3 0.0000 0.0000 0.0000 1 Br Br2 6 0.0000 0.0000 0.0945 1 ]
ALEX_PBE
agm001496046
FeCuNiGe2
data_[Fe1Cu1Ni1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3921] _cell_length_b [4.3921] _cell_length_c [4.5975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeCuNiGe2] _chemical_formula_sum '[Fe1 Cu1 Ni1 Ge2]' _cell_volume [88.6910] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.5000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Ge Ge3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004033246
LiYCl2
data_[Li2Y2Cl4] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8870] _cell_length_b [8.3965] _cell_length_c [3.6586] _cell_angle_alpha [90.0000] _cell_angle_beta [112.6593] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiYCl2] _chemical_formula_sum '[Li2 Y2 Cl4]' _cell_volume [195.2345] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Y Y1 2 0.0000 0.5000 0.0000 1 Cl Cl2 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm001157799
Hf2ZrCr
data_[Hf2Zr1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2676] _cell_length_b [3.2676] _cell_length_c [7.3963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2ZrCr] _chemical_formula_sum '[Hf2 Zr1 Cr1]' _cell_volume [78.9702] _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 [ Hf Hf0 2 0.5000 0.5000 0.2109 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004468252
PbAu
data_[Pb8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7169] _cell_length_b [6.6743] _cell_length_c [9.1340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PbAu] _chemical_formula_sum '[Pb8 Au8]' _cell_volume [409.4816] _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 [ Pb Pb0 4 0.0925 0.7500 0.3734 1 Pb Pb1 4 0.1062 0.7500 0.7941 1 Au Au2 8 0.1972 0.5344 0.0758 1 ]
OQMD
1115835
NiSb2Rh
data_[Ni4Sb8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6717] _cell_length_b [6.6717] _cell_length_c [6.6717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NiSb2Rh] _chemical_formula_sum '[Ni4 Sb8 Rh4]' _cell_volume [296.9744] _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 [ Ni Ni0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004527321
Pr2Sn4IrPd3
data_[Pr2Sn4Ir1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5582] _cell_length_b [4.5582] _cell_length_c [10.8750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2Sn4IrPd3] _chemical_formula_sum '[Pr2 Sn4 Ir1 Pd3]' _cell_volume [225.9470] _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 0.0000 0.5000 0.7596 1 Sn Sn1 2 0.0000 0.5000 0.1272 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 Sn Sn3 1 0.5000 0.5000 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.3665 1 Ir Ir5 1 0.0000 0.0000 0.0000 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002316648
Yb3(FeSi)4
data_[Yb6Fe8Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9695] _cell_length_b [3.9696] _cell_length_c [23.4951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Yb3(FeSi)4] _chemical_formula_sum '[Yb6 Fe8 Si8]' _cell_volume [370.2151] _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 [ Yb Yb0 4 0.0000 0.0000 0.1490 1 Yb Yb1 2 0.0000 0.5000 0.5000 1 Fe Fe2 4 0.0000 0.0000 0.3998 1 Fe Fe3 4 0.0000 0.5000 0.2502 1 Si Si4 4 0.0000 0.0000 0.2987 1 Si Si5 4 0.0000 0.5000 0.0513 1 ]
OQMD
1618835
ZrVBr6
data_[Zr1V1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [6.8207] _cell_length_b [6.8207] _cell_length_c [6.3631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [ZrVBr6] _chemical_formula_sum '[Zr1 V1 Br6]' _cell_volume [256.3622] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Br Br2 6 0.0000 0.3074 0.7571 1 ]
OQMD
511781
NdErAl2
data_[Nd4Er4Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2944] _cell_length_b [7.2944] _cell_length_c [7.2944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdErAl2] _chemical_formula_sum '[Nd4 Er4 Al8]' _cell_volume [388.1301] _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 0.0000 0.0000 1 Er Er1 4 0.0000 0.0000 0.5000 1 Al Al2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004540951
ThTl2(SeBr)2
data_[Th2Tl4Se4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.7355] _cell_length_b [5.7355] _cell_length_c [16.5616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ThTl2(SeBr)2] _chemical_formula_sum '[Th2 Tl4 Se4 Br4]' _cell_volume [544.8017] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.3807 1 Se Se2 4 0.0000 0.5000 0.0000 1 Br Br3 4 0.0000 0.0000 0.1732 1 ]
ALEX_PBE
agm005076956
PuCdAsO6
data_[Pu2Cd2As2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.3822] _cell_length_b [5.3822] _cell_length_c [9.5278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PuCdAsO6] _chemical_formula_sum '[Pu2 Cd2 As2 O12]' _cell_volume [239.0254] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.3333 0.6667 0.7500 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 As As2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0372 0.3825 0.1397 1 ]
ALEX_PBE
agm003018058
Mn2FeSi2
data_[Mn4Fe2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.2078] _cell_length_b [6.2078] _cell_length_c [3.1706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mn2FeSi2] _chemical_formula_sum '[Mn4 Fe2 Si4]' _cell_volume [122.1876] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.1622 0.6622 0.5000 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Si Si2 4 0.1378 0.3622 0.0000 1 ]
ALEX_SCAN
agm004392715
LaRuRh2
data_[La1Ru1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8351] _cell_length_b [3.8472] _cell_length_c [6.2509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LaRuRh2] _chemical_formula_sum '[La1 Ru1 Rh2]' _cell_volume [68.1792] _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 0.7560 1 Ru Ru1 1 0.0000 0.0000 0.4390 1 Rh Rh2 1 0.0000 0.0000 0.0345 1 Rh Rh3 1 0.5000 0.5000 0.2705 1 ]
OQMD
874901
RbUSb
data_[Rb4U4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7205] _cell_length_b [7.7205] _cell_length_c [7.7205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbUSb] _chemical_formula_sum '[Rb4 U4 Sb4]' _cell_volume [460.1808] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 U U1 4 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-673519
RePbO
data_[Re1Pb1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.6540] _cell_length_b [2.6540] _cell_length_c [6.0253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [RePbO] _chemical_formula_sum '[Re1 Pb1 O1]' _cell_volume [36.7558] _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 0.6667 0.3333 0.7338 1 Pb Pb1 1 0.3333 0.6667 0.3571 1 O O2 1 0.0000 0.0000 0.9091 1 ]
ALEX_PBE
agm006133391
SmSc4Bi5
data_[Sm2Sc8Bi10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3215] _cell_length_b [6.1498] _cell_length_c [21.6014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SmSc4Bi5] _chemical_formula_sum '[Sm2 Sc8 Bi10]' _cell_volume [574.0819] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.2042 1 Sc Sc2 4 0.0000 0.0000 0.4001 1 Bi Bi3 4 0.0000 0.5000 0.1983 1 Bi Bi4 4 0.0000 0.5000 0.3922 1 Bi Bi5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002478122
FeBiSb3
data_[Fe1Bi1Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0446] _cell_length_b [5.0446] _cell_length_c [5.0446] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [FeBiSb3] _chemical_formula_sum '[Fe1 Bi1 Sb3]' _cell_volume [128.3758] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 Sb Sb2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001440086
TlCdCo2Pt
data_[Tl1Cd1Co2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7997] _cell_length_b [4.7997] _cell_length_c [5.0812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlCdCo2Pt] _chemical_formula_sum '[Tl1 Cd1 Co2 Pt1]' _cell_volume [117.0558] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1090805
GaBPO
data_[Ga2B2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.5559] _cell_length_b [5.4164] _cell_length_c [5.3076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [GaBPO] _chemical_formula_sum '[Ga2 B2 P2 O2]' _cell_volume [102.2252] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.5000 0.3402 0.0319 1 B B1 2 0.0000 0.1853 0.4801 1 P P2 2 0.0000 0.1424 0.8399 1 O O3 2 0.5000 0.3156 0.4021 1 ]
ALEX_PBE
agm004709818
CaCo3(RhO3)4
data_[Ca2Co6Rh8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.5058] _cell_length_b [7.5058] _cell_length_c [7.5058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [CaCo3(RhO3)4] _chemical_formula_sum '[Ca2 Co6 Rh8 O24]' _cell_volume [422.8526] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Co Co1 6 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 O O3 24 0.0000 0.1694 0.3149 1 ]
OQMD
1496015
Y3Mg3Cu2Au
data_[Y3Mg3Cu2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.4546] _cell_length_b [7.4546] _cell_length_c [4.0881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Y3Mg3Cu2Au] _chemical_formula_sum '[Y3 Mg3 Cu2 Au1]' _cell_volume [196.7432] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.5840 0.0000 1 Mg Mg1 3 0.0000 0.2486 0.5000 1 Cu Cu2 2 0.3333 0.6667 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001773793
CsPS2N
data_[Cs1P1S2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7458] _cell_length_b [5.7458] _cell_length_c [3.2350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsPS2N] _chemical_formula_sum '[Cs1 P1 S2 N1]' _cell_volume [106.7992] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 S S2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004901824
AcZn2IrO8
data_[Ac1Zn2Ir1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.5061] _cell_length_b [7.0036] _cell_length_c [4.7923] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6555] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcZn2IrO8] _chemical_formula_sum '[Ac1 Zn2 Ir1 O8]' _cell_volume [151.1779] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.5000 0.5000 1 Zn Zn1 2 0.5000 0.2316 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 O O3 4 0.2492 0.1993 0.6495 1 O O4 2 0.2312 0.0000 0.1776 1 O O5 2 0.2594 0.5000 0.0313 1 ]