Datasets:
c-bone
/
alldb_clean

Dataset card Data Studio Files Community
1
Database
stringclasses
6 values
Material ID
stringlengths
4
12
Reduced Formula
stringlengths
1
25
CIF
stringlengths
759
8.78k
ALEX_SCAN
agm001684980
MgPtSeBr2
data_[Mg1Pt1Se1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9998] _cell_length_b [4.9998] _cell_length_c [5.0516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgPtSeBr2] _chemical_formula_sum '[Mg1 Pt1 Se1 Br2]' _cell_volume [126.2785] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001968691
PmNd2P
data_[Pm3Nd6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9274] _cell_length_b [3.9274] _cell_length_c [28.8431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmNd2P] _chemical_formula_sum '[Pm3 Nd6 P3]' _cell_volume [385.2844] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 -0.0000 -0.0000 0.5000 1 Nd Nd1 6 0.0000 0.0000 0.2740 1 P P2 3 0.0000 0.0000 0.0000 1 ]
OQMD
1647167
Ba4Se3S
data_[Ba4Se3S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.6863] _cell_length_b [6.6223] _cell_length_c [9.3812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ba4Se3S] _chemical_formula_sum '[Ba4 Se3 S1]' _cell_volume [291.1376] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.5000 0.0000 0.2570 1 Ba Ba1 1 0.0000 0.5000 0.0000 1 Ba Ba2 1 0.0000 0.5000 0.5000 1 Se Se3 2 0.5000 0.5000 0.2488 1 Se Se4 1 0.0000 0.0000 0.0000 1 S S5 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005077929
PuCuHgO6
data_[Pu2Cu2Hg2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.2731] _cell_length_b [5.2731] _cell_length_c [10.1399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PuCuHgO6] _chemical_formula_sum '[Pu2 Cu2 Hg2 O12]' _cell_volume [244.1739] _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 Cu Cu1 2 0.3333 0.6667 0.2500 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0023 0.3604 0.6404 1 ]
ALEX_PBE
agm004871357
DyEr2Tm4Pu
data_[Dy2Er4Tm8Pu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [6.9578] _cell_length_b [6.9860] _cell_length_c [9.8083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [DyEr2Tm4Pu] _chemical_formula_sum '[Dy2 Er4 Tm8 Pu2]' _cell_volume [476.7565] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.5000 0.0000 1 Dy Dy1 1 0.5000 0.5000 0.0000 1 Er Er2 1 0.0000 0.0000 0.5000 1 Er Er3 1 0.5000 0.0000 0.0000 1 Er Er4 1 0.5000 0.0000 0.5000 1 Er Er5 1 0.5000 0.5000 0.5000 1 Tm Tm6 8 0.2465 0.2496 0.2506 1 Pu Pu7 1 0.0000 0.0000 0.0000 1 Pu Pu8 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001463610
KCrBSe2
data_[K1Cr1B1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6436] _cell_length_b [4.6436] _cell_length_c [6.1690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCrBSe2] _chemical_formula_sum '[K1 Cr1 B1 Se2]' _cell_volume [133.0187] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 B B2 1 0.5000 0.5000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
OQMD
457464
KHo2B
data_[K4Ho8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0930] _cell_length_b [7.0930] _cell_length_c [7.0930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KHo2B] _chemical_formula_sum '[K4 Ho8 B4]' _cell_volume [356.8592] _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 0.0000 1 Ho Ho1 8 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002723688
TaSb2P
data_[Ta4Sb8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8121] _cell_length_b [6.8121] _cell_length_c [6.8121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaSb2P] _chemical_formula_sum '[Ta4 Sb8 P4]' _cell_volume [316.1178] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Sb Sb1 8 0.2500 0.2500 0.2500 1 P P2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003441720
Pm(NdTm2)2
data_[Pm4Nd8Tm16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.6571] _cell_length_b [11.4527] _cell_length_c [12.2636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Pm(NdTm2)2] _chemical_formula_sum '[Pm4 Nd8 Tm16]' _cell_volume [935.0092] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.7500 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Nd Nd2 4 0.0000 0.2500 0.2258 1 Tm Tm3 8 0.0000 0.0078 0.6365 1 Tm Tm4 8 0.2284 0.2500 0.4894 1 ]
ALEX_PBE
agm004757083
DyHo2TmSc2
data_[Dy2Ho4Tm2Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.8132] _cell_length_b [9.3398] _cell_length_c [5.4116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [DyHo2TmSc2] _chemical_formula_sum '[Dy2 Ho4 Tm2 Sc4]' _cell_volume [344.3581] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.5000 1 Ho Ho1 4 0.2486 0.3334 0.5000 1 Tm Tm2 2 0.0000 0.5000 0.0000 1 Sc Sc3 4 0.2499 0.1669 0.0000 1 ]
ALEX_PBE
agm005803315
PaOF2
data_[Pa2O2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.4151] _cell_length_b [3.4151] _cell_length_c [9.8961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PaOF2] _chemical_formula_sum '[Pa2 O2 F4]' _cell_volume [115.4157] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.5000 0.1908 1 O O1 2 0.0000 0.5000 0.7854 1 F F2 2 0.0000 0.0000 0.0000 1 F F3 2 0.0000 0.5000 0.3956 1 ]
OQMD
1098830
ScAsPdO
data_[Sc2As2Pd2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.3562] _cell_length_b [5.1307] _cell_length_c [4.6937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [ScAsPdO] _chemical_formula_sum '[Sc2 As2 Pd2 O2]' _cell_volume [128.9859] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.5000 0.2945 0.0226 1 As As1 2 0.0000 0.1610 0.8905 1 Pd Pd2 2 0.0000 0.3435 0.3868 1 O O3 2 0.5000 0.3283 0.4541 1 ]
ALEX_PBE
agm005592515
SrThNi10
data_[Sr1Th1Ni10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Th 1.3000 1.8000 1.0800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9725] _cell_length_b [5.0091] _cell_length_c [8.6446] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SrThNi10] _chemical_formula_sum '[Sr1 Th1 Ni10]' _cell_volume [172.0148] _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 Th Th1 1 0.0000 0.5000 0.5000 1 Ni Ni2 4 0.5000 0.2543 0.2567 1 Ni Ni3 2 0.0000 0.0000 0.3393 1 Ni Ni4 2 0.0000 0.5000 0.1749 1 Ni Ni5 1 0.5000 0.0000 0.5000 1 Ni Ni6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004734699
La8NiIr3Au4
data_[La24Ni3Ir9Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4805] _cell_length_b [8.4805] _cell_length_c [21.7264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8NiIr3Au4] _chemical_formula_sum '[La24 Ni3 Ir9 Au12]' _cell_volume [1353.1815] _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 0.0026 0.5013 0.2605 1 La La1 6 0.0000 0.0000 0.2602 1 Ni Ni2 3 -0.0000 -0.0000 0.0000 1 Ir Ir3 9 0.0000 0.5000 0.0000 1 Au Au4 9 0.0000 0.5000 0.5000 1 Au Au5 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
933161
RbBeZn
data_[Rb4Be4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2309] _cell_length_b [7.2309] _cell_length_c [7.2309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbBeZn] _chemical_formula_sum '[Rb4 Be4 Zn4]' _cell_volume [378.0755] _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 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001705226
SrSeI2N
data_[Sr1Se1I2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3137] _cell_length_b [6.3137] _cell_length_c [3.8462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrSeI2N] _chemical_formula_sum '[Sr1 Se1 I2 N1]' _cell_volume [153.3191] _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 0.5000 1 Se Se1 1 0.5000 0.5000 0.0000 1 I I2 2 0.0000 0.5000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005555258
In2Hg3Br2
data_[In2Hg3Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.4955] _cell_length_b [4.4475] _cell_length_c [14.3666] _cell_angle_alpha [90.0000] _cell_angle_beta [96.3469] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [In2Hg3Br2] _chemical_formula_sum '[In2 Hg3 Br2]' _cell_volume [285.4865] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0120 0.0000 0.2121 1 Hg Hg1 2 0.2366 0.0000 0.4207 1 Hg Hg2 1 0.0000 0.0000 0.0000 1 Br Br3 2 0.4719 0.5000 0.7864 1 ]
ALEX_PBE
agm004737644
Ac4DyHo3Bi8
data_[Ac12Dy3Ho9Bi24] 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 Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.3554] _cell_length_b [9.3554] _cell_length_c [22.8565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac4DyHo3Bi8] _chemical_formula_sum '[Ac12 Dy3 Ho9 Bi24]' _cell_volume [1732.4778] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 9 0.0000 0.5000 0.5000 1 Ac Ac1 3 -0.0000 -0.0000 0.5000 1 Dy Dy2 3 0.0000 0.0000 0.0000 1 Ho Ho3 9 0.0000 0.5000 0.0000 1 Bi Bi4 18 0.0004 0.5002 0.2580 1 Bi Bi5 6 0.0000 0.0000 0.2581 1 ]
OQMD
828529
YbScNb
data_[Yb4Sc4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8137] _cell_length_b [6.8137] _cell_length_c [6.8137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbScNb] _chemical_formula_sum '[Yb4 Sc4 Nb4]' _cell_volume [316.3318] _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 [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Nb Nb2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005132810
Y2GaSi2Ir5
data_[Y4Ga2Si4Ir10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.6764] _cell_length_b [9.6764] _cell_length_c [3.5226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2GaSi2Ir5] _chemical_formula_sum '[Y4 Ga2 Si4 Ir10]' _cell_volume [329.8262] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1751 0.3249 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Si Si2 4 0.1245 0.6245 0.0000 1 Ir Ir3 8 0.0669 0.7896 0.5000 1 Ir Ir4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001558495
Zr2FeSF
data_[Zr2Fe1S1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8998] _cell_length_b [4.8998] _cell_length_c [4.3378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2FeSF] _chemical_formula_sum '[Zr2 Fe1 S1 F1]' _cell_volume [104.1411] _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 2 0.0000 0.5000 0.0000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003605193
AgHO
data_[Ag2H2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.5780] _cell_length_b [5.2264] _cell_length_c [2.9720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [AgHO] _chemical_formula_sum '[Ag2 H2 O2]' _cell_volume [71.1087] _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 [ Ag Ag0 2 0.0000 0.5000 0.0568 1 H H1 2 0.0000 0.0000 0.4705 1 O O2 2 0.0000 0.0000 0.1394 1 ]
ALEX_PBE
agm005679082
Pa2I4F5
data_[Pa2I4F5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9343] _cell_length_b [4.7853] _cell_length_c [10.8922] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1103] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pa2I4F5] _chemical_formula_sum '[Pa2 I4 F5]' _cell_volume [360.4992] _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 [ Pa Pa0 2 0.0379 0.0000 0.2129 1 I I1 2 0.2349 0.5000 0.3643 1 I I2 2 0.2432 0.5000 0.8670 1 F F3 2 0.1351 0.0000 0.6428 1 F F4 2 0.3137 0.0000 0.1566 1 F F5 1 0.0000 0.0000 0.0000 1 ]
OQMD
384298
La2TiBe
data_[La8Ti4Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3630] _cell_length_b [7.3630] _cell_length_c [7.3630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2TiBe] _chemical_formula_sum '[La8 Ti4 Be4]' _cell_volume [399.1760] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Be Be2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001531651
ZnCSBr2
data_[Zn1C1S1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1130] _cell_length_b [5.1130] _cell_length_c [4.6377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnCSBr2] _chemical_formula_sum '[Zn1 C1 S1 Br2]' _cell_volume [121.2424] _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 0.0000 0.0000 0.0000 1 C C1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006055975
Y7HoTm4
data_[Y14Ho2Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.6509] _cell_length_b [6.9110] _cell_length_c [5.9655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3983] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y7HoTm4] _chemical_formula_sum '[Y14 Ho2 Tm8]' _cell_volume [768.9099] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0392 0.5000 0.7509 1 Y Y1 4 0.1872 0.0000 0.7511 1 Y Y2 4 0.2139 0.5000 0.7467 1 Y Y3 2 0.0000 0.0000 0.5000 1 Ho Ho4 2 0.0000 0.0000 0.0000 1 Tm Tm5 8 0.1364 0.2698 0.2470 1 ]
MP
mp-21029
Li2InPd
data_[Li8In4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4232] _cell_length_b [6.4232] _cell_length_c [6.4232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li2InPd] _chemical_formula_sum '[Li8 In4 Pd4]' _cell_volume [265.0091] _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 Li Li1 4 0.2500 0.2500 0.7500 1 In In2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005818037
Re(IrRu)2
data_[Re2Ir4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7277] _cell_length_b [4.7303] _cell_length_c [7.1946] _cell_angle_alpha [102.6770] _cell_angle_beta [108.8833] _cell_angle_gamma [99.7626] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Re(IrRu)2] _chemical_formula_sum '[Re2 Ir4 Ru4]' _cell_volume [143.3929] _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 [ Re Re0 2 0.4005 0.4507 0.1507 1 Ru Ru1 2 0.0023 0.7504 0.2532 1 Ir Ir2 2 0.1986 0.8431 0.9518 1 Ru Ru3 2 0.2000 0.3504 0.4483 1 Ir Ir4 2 0.4016 0.9511 0.6508 1 ]
ALEX_PBE
agm001912408
ScPaRuW
data_[Sc4Pa4Ru4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7199] _cell_length_b [6.7199] _cell_length_c [6.7199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScPaRuW] _chemical_formula_sum '[Sc4 Pa4 Ru4 W4]' _cell_volume [303.4485] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.7500 1 Pa Pa1 4 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 W W3 4 0.0000 0.0000 0.5000 1 ]
OQMD
834765
PmCrSn
data_[Pm4Cr4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8352] _cell_length_b [6.8352] _cell_length_c [6.8352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmCrSn] _chemical_formula_sum '[Pm4 Cr4 Sn4]' _cell_volume [319.3386] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002917918
Co(SnOs)2
data_[Co2Sn4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1934] _cell_length_b [4.1934] _cell_length_c [11.4760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Co(SnOs)2] _chemical_formula_sum '[Co2 Sn4 Os4]' _cell_volume [201.8019] _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 [ Co Co0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.5000 0.2500 1 Os Os2 4 0.0000 0.0000 0.3956 1 ]
ALEX_PBE
agm001594726
BaSr2VN
data_[Ba1Sr2V1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0125] _cell_length_b [6.0125] _cell_length_c [3.9798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaSr2VN] _chemical_formula_sum '[Ba1 Sr2 V1 N1]' _cell_volume [143.8695] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Sr Sr1 2 0.0000 0.5000 0.0000 1 V V2 1 0.0000 0.0000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006101446
Pr5SmGa6
data_[Pr10Sm2Ga12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2482] _cell_length_b [15.7680] _cell_length_c [7.4264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr5SmGa6] _chemical_formula_sum '[Pr10 Sm2 Ga12]' _cell_volume [614.5601] _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 0.3318 0.5000 1 Pr Pr1 4 0.0000 0.3337 0.0000 1 Pr Pr2 2 0.0000 0.0000 0.5000 1 Sm Sm3 2 0.0000 0.0000 0.0000 1 Ga Ga4 8 0.0000 0.1648 0.2467 1 Ga Ga5 4 0.0000 0.5000 0.2474 1 ]
ALEX_SCAN
agm002930297
Li2Sn2Au
data_[Li4Sn4Au2] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8562] _cell_length_b [3.8562] _cell_length_c [13.4676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2Sn2Au] _chemical_formula_sum '[Li4 Sn4 Au2]' _cell_volume [200.2647] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.2500 1 Sn Sn1 4 0.0000 0.0000 0.3999 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004830323
K2AcPaS4
data_[K2Ac1Pa1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Pa 1.5000 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3835] _cell_length_b [4.1988] _cell_length_c [7.8387] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9334] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2AcPaS4] _chemical_formula_sum '[K2 Ac1 Pa1 S4]' _cell_volume [231.2067] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.5000 1 K K1 1 0.5000 0.0000 0.5000 1 Ac Ac2 1 0.0000 0.0000 0.0000 1 Pa Pa3 1 0.5000 0.5000 0.0000 1 S S4 2 0.2597 0.5000 0.2150 1 S S5 2 0.2819 0.0000 0.7937 1 ]
ALEX_PBE
agm003562340
Ba3BiAu4
data_[Ba6Bi2Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.8344] _cell_length_b [7.4505] _cell_length_c [15.7026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba3BiAu4] _chemical_formula_sum '[Ba6 Bi2 Au8]' _cell_volume [565.5874] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.3231 1 Ba Ba1 2 0.0000 0.0000 0.5000 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 Au Au3 8 0.0000 0.3117 0.8756 1 ]
ALEX_PBE
agm001175767
AcGa4Sn
data_[Ac4Ga16Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2391] _cell_length_b [8.2391] _cell_length_c [8.2391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcGa4Sn] _chemical_formula_sum '[Ac4 Ga16 Sn4]' _cell_volume [559.2964] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.2500 1 Ga Ga1 16 0.1258 0.1258 0.6258 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003772625
NdHoHg6
data_[Nd2Ho2Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.0360] _cell_length_b [6.7686] _cell_length_c [11.5768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [NdHoHg6] _chemical_formula_sum '[Nd2 Ho2 Hg12]' _cell_volume [394.6139] _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 0.5000 0.0000 0.4117 1 Ho Ho1 2 0.0000 0.0000 0.0884 1 Hg Hg2 4 0.0000 0.2390 0.8326 1 Hg Hg3 4 0.5000 0.2470 0.6645 1 Hg Hg4 2 0.0000 0.0000 0.5846 1 Hg Hg5 2 0.5000 0.0000 0.9208 1 ]
ALEX_PBE
agm003539880
Ba2NaPd9
data_[Ba6Na3Pd27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5806] _cell_length_b [5.5806] _cell_length_c [27.2382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2NaPd9] _chemical_formula_sum '[Ba6 Na3 Pd27]' _cell_volume [734.6297] _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 [ Ba Ba0 6 0.0000 0.0000 0.1368 1 Na Na1 3 0.0000 0.0000 0.0000 1 Pd Pd2 18 0.0009 0.5005 0.9192 1 Pd Pd3 6 0.0000 0.0000 0.3327 1 Pd Pd4 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
1018550
Sc2AgRu
data_[Sc4Ag2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [6.5134] _cell_length_b [6.6154] _cell_length_c [3.3420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Sc2AgRu] _chemical_formula_sum '[Sc4 Ag2 Ru2]' _cell_volume [144.0031] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2443 0.2443 0.5000 1 Ag Ag1 2 0.0000 0.5000 0.0000 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001220951
HoBiRh2
data_[Ho1Bi1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6335] _cell_length_b [4.6335] _cell_length_c [3.6451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoBiRh2] _chemical_formula_sum '[Ho1 Bi1 Rh2]' _cell_volume [78.2561] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003184894
Cu3Au
data_[Cu9Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2991] _cell_length_b [8.2991] _cell_length_c [2.6177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cu3Au] _chemical_formula_sum '[Cu9 Au3]' _cell_volume [156.1414] _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 [ Cu Cu0 9 0.0000 0.5000 0.0000 1 Au Au1 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005882754
MgScSn3
data_[Mg4Sc4Sn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [12.7907] _cell_length_b [6.0474] _cell_length_c [6.1835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [MgScSn3] _chemical_formula_sum '[Mg4 Sc4 Sn12]' _cell_volume [478.2921] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.3834 0.7500 0.0000 1 Sc Sc1 4 0.1861 0.5052 0.7500 1 Sn Sn2 4 0.0008 0.2500 0.0000 1 Sn Sn3 4 0.2219 0.0070 0.7500 1 Sn Sn4 4 0.4132 0.1978 0.2500 1 ]
ALEX_PBE
agm004961354
K2CeAgI6
data_[K4Ce2Ag2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1986] _cell_length_b [8.7122] _cell_length_c [14.2877] _cell_angle_alpha [90.0000] _cell_angle_beta [124.2220] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K2CeAgI6] _chemical_formula_sum '[K4 Ce2 Ag2 I12]' _cell_volume [843.8403] _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 4 0.2131 0.5879 0.2458 1 Ce Ce1 2 0.5000 0.0000 0.5000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 I I3 4 0.1324 0.6956 0.9445 1 I I4 4 0.2568 0.1935 0.9462 1 I I5 4 0.3566 0.5251 0.7445 1 ]
ALEX_PBE
agm001169606
CeTlAg4
data_[Ce4Tl4Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0485] _cell_length_b [8.0485] _cell_length_c [8.0485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeTlAg4] _chemical_formula_sum '[Ce4 Tl4 Ag16]' _cell_volume [521.3694] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Ag Ag2 16 0.1252 0.1252 0.6252 1 ]
OQMD
1547008
K2NaFeCl6
data_[K8Na4Fe4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1175] _cell_length_b [10.1175] _cell_length_c [10.1175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2NaFeCl6] _chemical_formula_sum '[K8 Na4 Fe4 Cl24]' _cell_volume [1035.6565] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Na Na1 4 0.0000 0.0000 0.5000 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 Cl Cl3 24 0.0000 0.0000 0.2355 1 ]
OQMD
1628562
Li2Mg2ZnAgAu2
data_[Li2Mg2Zn1Ag1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5443] _cell_length_b [4.5443] _cell_length_c [6.4480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Li2Mg2ZnAgAu2] _chemical_formula_sum '[Li2 Mg2 Zn1 Ag1 Au2]' _cell_volume [133.1585] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.7494 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Mg Mg2 1 0.5000 0.5000 0.0000 1 Zn Zn3 1 0.5000 0.5000 0.5000 1 Ag Ag4 1 0.0000 0.0000 0.0000 1 Au Au5 2 0.0000 0.5000 0.2682 1 ]
ALEX_PBE
agm004790687
LaAl4IrPt2
data_[La3Al12Ir3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2708] _cell_length_b [4.2708] _cell_length_c [27.4614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaAl4IrPt2] _chemical_formula_sum '[La3 Al12 Ir3 Pt6]' _cell_volume [433.7875] _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 3 0.0000 0.0000 0.0000 1 Al Al1 6 0.0000 0.0000 0.1343 1 Al Al2 6 0.0000 0.0000 0.4061 1 Ir Ir3 3 -0.0000 -0.0000 0.5000 1 Pt Pt4 6 0.0000 0.0000 0.2318 1 ]
ALEX_PBE
agm001611938
CaBPdRh2
data_[Ca1B1Pd1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2123] _cell_length_b [4.2123] _cell_length_c [4.2814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaBPdRh2] _chemical_formula_sum '[Ca1 B1 Pd1 Rh2]' _cell_volume [75.9647] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.5000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006072183
TbMn7Fe5
data_[Tb2Mn14Fe10] 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 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.6864] _cell_length_b [8.3042] _cell_length_c [8.3458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TbMn7Fe5] _chemical_formula_sum '[Tb2 Mn14 Fe10]' _cell_volume [324.7944] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0015 1 Mn Mn1 4 0.0000 0.2731 0.5001 1 Mn Mn2 4 0.0000 0.3603 0.9990 1 Mn Mn3 2 0.0000 0.0000 0.3627 1 Mn Mn4 2 0.0000 0.0000 0.6381 1 Mn Mn5 2 0.0000 0.5000 0.2673 1 Fe Fe6 8 0.2499 0.2503 0.7505 1 Fe Fe7 2 0.0000 0.5000 0.7304 1 ]
MP
mp-1094031
VO2
data_[V8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.2103] _cell_length_b [9.1911] _cell_length_c [5.4000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [VO2] _chemical_formula_sum '[V8 O16]' _cell_volume [258.5982] _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 [ V V0 8 0.1411 0.1287 0.5984 1 O O1 8 0.0327 0.7266 0.6192 1 O O2 8 0.1897 0.5057 0.8589 1 ]
ALEX_PBE
agm003700851
Dy(Nb3S4)2
data_[Dy3Nb18S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.2201] _cell_length_b [9.2201] _cell_length_c [11.8692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Dy(Nb3S4)2] _chemical_formula_sum '[Dy3 Nb18 S24]' _cell_volume [873.8285] _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 3 0.0000 0.0000 0.0000 1 Nb Nb1 18 0.0210 0.1870 0.3887 1 S S2 18 0.0012 0.3734 0.2412 1 S S3 6 0.0000 0.0000 0.2297 1 ]
ALEX_PBE
agm002828671
YFe2As
data_[Y4Fe8As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3081] _cell_length_b [4.3081] _cell_length_c [16.5784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [YFe2As] _chemical_formula_sum '[Y4 Fe8 As4]' _cell_volume [307.6898] _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 [ Y Y0 4 0.0000 0.0000 0.0000 1 Fe Fe1 8 0.0762 0.2500 0.6250 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001709182
LaSiI2O
data_[La1Si1I2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9921] _cell_length_b [5.9921] _cell_length_c [3.6364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaSiI2O] _chemical_formula_sum '[La1 Si1 I2 O1]' _cell_volume [130.5675] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 I I2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005206344
DyTmSiRh
data_[Dy2Tm2Si2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0041] _cell_length_b [4.0877] _cell_length_c [10.4712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [DyTmSiRh] _chemical_formula_sum '[Dy2 Tm2 Si2 Rh2]' _cell_volume [171.3886] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.1399 1 Tm Tm1 2 0.5000 0.0000 0.8582 1 Si Si2 2 0.0000 0.0000 0.4277 1 Rh Rh3 2 0.5000 0.0000 0.5742 1 ]
ALEX_PBE
agm003477489
Er5Ni2Sn
data_[Er20Ni8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.5974] _cell_length_b [7.5974] _cell_length_c [13.2501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Er5Ni2Sn] _chemical_formula_sum '[Er20 Ni8 Sn4]' _cell_volume [764.8001] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 16 0.1590 0.3410 0.3639 1 Er Er1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.1285 0.6285 0.5000 1 Sn Sn3 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm003512750
NiMo2Rh7
data_[Ni2Mo4Rh14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.0101] _cell_length_b [15.1039] _cell_length_c [2.6828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NiMo2Rh7] _chemical_formula_sum '[Ni2 Mo4 Rh14]' _cell_volume [324.5711] _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 [ Ni Ni0 2 0.0000 0.0000 0.0000 1 Mo Mo1 4 0.0000 0.3277 0.5000 1 Rh Rh2 8 0.2264 0.9068 0.5000 1 Rh Rh3 4 0.0000 0.1816 0.0000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004748294
TbSi2Ni2Os
data_[Tb1Si2Ni2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5038] _cell_length_b [4.5038] _cell_length_c [5.3735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbSi2Ni2Os] _chemical_formula_sum '[Tb1 Si2 Ni2 Os1]' _cell_volume [108.9993] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Ni Ni2 2 0.5000 0.5000 0.2469 1 Os Os3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001304059
TmZrCoPt
data_[Tm4Zr4Co4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6677] _cell_length_b [6.6677] _cell_length_c [6.6677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmZrCoPt] _chemical_formula_sum '[Tm4 Zr4 Co4 Pt4]' _cell_volume [296.4304] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001321300
TbYRhPb
data_[Tb4Y4Rh4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3008] _cell_length_b [7.3008] _cell_length_c [7.3008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbYRhPb] _chemical_formula_sum '[Tb4 Y4 Rh4 Pb4]' _cell_volume [389.1493] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Y Y1 4 0.2500 0.2500 0.7500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003795759
BaCo2Se
data_[Ba2Co4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1982] _cell_length_b [5.9909] _cell_length_c [7.2469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaCo2Se] _chemical_formula_sum '[Ba2 Co4 Se2]' _cell_volume [182.2666] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.5000 0.1572 1 Se Se2 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004002936
ZnCd2Mo
data_[Zn1Cd2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9940] _cell_length_b [3.9940] _cell_length_c [4.1948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnCd2Mo] _chemical_formula_sum '[Zn1 Cd2 Mo1]' _cell_volume [66.9168] _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 0.0000 0.0000 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003428257
Hf3TiTe2
data_[Hf12Ti4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.0050] _cell_length_b [3.5222] _cell_length_c [10.7211] _cell_angle_alpha [90.0000] _cell_angle_beta [115.2518] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf3TiTe2] _chemical_formula_sum '[Hf12 Ti4 Te8]' _cell_volume [546.6313] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0498 0.0000 0.6998 1 Hf Hf1 4 0.1042 0.5000 0.5170 1 Hf Hf2 4 0.2438 0.5000 0.8322 1 Ti Ti3 4 0.0638 0.5000 0.1641 1 Te Te4 4 0.1190 0.5000 0.9593 1 Te Te5 4 0.1722 0.0000 0.3582 1 ]
ALEX_PBE
agm003839396
AgHgSb
data_[Ag2Hg2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1792] _cell_length_b [3.1792] _cell_length_c [14.0133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AgHgSb] _chemical_formula_sum '[Ag2 Hg2 Sb2]' _cell_volume [141.6374] _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 [ Ag Ag0 2 0.0000 0.0000 0.9994 1 Hg Hg1 2 0.0000 0.0000 0.3482 1 Sb Sb2 2 0.0000 0.0000 0.6524 1 ]
OQMD
314529
Re3Cl
data_[Re12Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2267] _cell_length_b [6.2267] _cell_length_c [6.2267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Re3Cl] _chemical_formula_sum '[Re12 Cl4]' _cell_volume [241.4217] _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 8 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1632783
HoHf3(TeC)2
data_[Ho1Hf3Te2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.5597] _cell_length_b [3.5597] _cell_length_c [13.4865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [HoHf3(TeC)2] _chemical_formula_sum '[Ho1 Hf3 Te2 C2]' _cell_volume [147.9960] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.9099 1 Hf Hf1 1 0.0000 0.0000 0.5821 1 Hf Hf2 1 0.6667 0.3333 0.0947 1 Hf Hf3 1 0.6667 0.3333 0.4114 1 Te Te4 1 0.0000 0.0000 0.2542 1 Te Te5 1 0.6667 0.3333 0.7362 1 C C6 1 0.3333 0.6667 0.0150 1 C C7 1 0.3333 0.6667 0.4965 1 ]
ALEX_PBE
agm003685637
Ce12NdGa6
data_[Ce36Nd3Ga18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [13.0062] _cell_length_b [13.0062] _cell_length_c [10.6868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce12NdGa6] _chemical_formula_sum '[Ce36 Nd3 Ga18]' _cell_volume [1565.5860] _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 [ Ce Ce0 18 0.0000 0.3966 0.5000 1 Ce Ce1 18 0.0894 0.1789 0.3236 1 Nd Nd2 3 0.0000 0.0000 0.0000 1 Ga Ga3 18 0.0331 0.5165 0.2480 1 ]
QE_TB
JQE-42348
BaAlV2
data_[Ba1Al1V2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3364] _cell_length_b [4.3364] _cell_length_c [4.0130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaAlV2] _chemical_formula_sum '[Ba1 Al1 V2]' _cell_volume [75.4615] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.5000 1 V V2 2 0.0000 0.5000 0.0000 1 ]
MP
mp-554401
BaCu2Te2(ClO3)2
data_[Ba2Cu4Te4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.5278] _cell_length_b [7.5754] _cell_length_c [8.3771] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3598] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [BaCu2Te2(ClO3)2] _chemical_formula_sum '[Ba2 Cu4 Te4 Cl4 O12]' _cell_volume [473.7809] _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 0.1362 0.1588 0.0675 1 Cu Cu1 2 0.3109 0.1856 0.5966 1 Cu Cu2 2 0.3595 0.6567 0.0851 1 Te Te3 2 0.1313 0.5288 0.3926 1 Te Te4 2 0.3421 0.8104 0.7661 1 Cl Cl5 2 0.1146 0.4195 0.7626 1 Cl Cl6 2 0.4536 0.8858 0.3833 1 O O7 2 0.1251 0.0017 0.6323 1 O O8 2 0.1540 0.5468 0.1681 1 O O9 2 0.1860 0.2838 0.3970 1 O O10 2 0.1994 0.8219 0.9423 1 O O11 2 0.4491 0.0452 0.7669 1 O O12 2 0.4778 0.2240 0.0676 1 ]
ALEX_PBE
agm003386055
Ba(SnPb5)2
data_[Ba4Sn8Pb40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.4895] _cell_length_b [16.2012] _cell_length_c [16.4675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Ba(SnPb5)2] _chemical_formula_sum '[Ba4 Sn8 Pb40]' _cell_volume [1731.3610] _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 0.0000 0.0000 1 Sn Sn1 8 0.2500 0.2500 0.0000 1 Pb Pb2 16 0.0000 0.1088 0.3941 1 Pb Pb3 16 0.0000 0.1795 0.1746 1 Pb Pb4 8 0.2500 0.0000 0.2500 1 ]
ALEX_PBE
agm001952659
Nb2GaFe
data_[Nb6Ga3Fe3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5795] _cell_length_b [3.5795] _cell_length_c [18.7611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nb2GaFe] _chemical_formula_sum '[Nb6 Ga3 Fe3]' _cell_volume [208.1754] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 6 0.0000 0.0000 0.2655 1 Ga Ga1 3 -0.0000 -0.0000 0.5000 1 Fe Fe2 3 0.0000 0.0000 0.0000 1 ]
OQMD
419300
Ba2FeCu
data_[Ba8Fe4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7478] _cell_length_b [7.7478] _cell_length_c [7.7478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2FeCu] _chemical_formula_sum '[Ba8 Fe4 Cu4]' _cell_volume [465.0823] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]
OQMD
360779
LaThSc2
data_[La4Th4Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7609] _cell_length_b [7.7609] _cell_length_c [7.7609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaThSc2] _chemical_formula_sum '[La4 Th4 Sc8]' _cell_volume [467.4566] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Th Th1 4 0.0000 0.0000 0.0000 1 Sc Sc2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001611526
BaMg2GaIr
data_[Ba1Mg2Ga1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1226] _cell_length_b [5.1226] _cell_length_c [4.8977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaMg2GaIr] _chemical_formula_sum '[Ba1 Mg2 Ga1 Ir1]' _cell_volume [128.5196] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1495460
GdY(GaAg)2
data_[Gd1Y1Ga2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.6108] _cell_length_b [4.6108] _cell_length_c [7.0559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [GdY(GaAg)2] _chemical_formula_sum '[Gd1 Y1 Ga2 Ag2]' _cell_volume [129.9099] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.3333 0.6667 0.0000 1 Y Y1 1 0.3333 0.6667 0.5000 1 Ga Ga2 2 0.6667 0.3333 0.2187 1 Ag Ag3 2 0.0000 0.0000 0.2595 1 ]
ALEX_PBE
agm001550562
Ca2BeVCr
data_[Ca2Be1V1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1183] _cell_length_b [5.1183] _cell_length_c [4.2678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2BeVCr] _chemical_formula_sum '[Ca2 Be1 V1 Cr1]' _cell_volume [111.8036] _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 0.0000 1 Be Be1 1 0.0000 0.0000 0.5000 1 V V2 1 0.5000 0.5000 0.5000 1 Cr Cr3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1755331
Pt2CSe2
data_[Pt2C1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.5047] _cell_length_b [3.5047] _cell_length_c [8.4597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pt2CSe2] _chemical_formula_sum '[Pt2 C1 Se2]' _cell_volume [89.9893] _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 [ Pt Pt0 2 0.3333 0.6667 0.1324 1 Se Se1 2 0.3333 0.6667 0.6925 1 C C2 1 0.0000 0.0000 0.0000 1 ]
OQMD
742441
Hf2CoBi
data_[Hf8Co4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8326] _cell_length_b [6.8326] _cell_length_c [6.8326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Hf2CoBi] _chemical_formula_sum '[Hf8 Co4 Bi4]' _cell_volume [318.9765] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005431685
InAgPt4
data_[In4Ag4Pt16] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5619] _cell_length_b [7.5619] _cell_length_c [7.5619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InAgPt4] _chemical_formula_sum '[In4 Ag4 Pt16]' _cell_volume [432.4106] _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 [ In In0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.2500 1 Pt Pt2 16 0.1249 0.1249 0.6249 1 ]
ALEX_PBE
agm004357488
Ba2YBr
data_[Ba2Y1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.5345] _cell_length_b [6.5345] _cell_length_c [3.9431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2YBr] _chemical_formula_sum '[Ba2 Y1 Br1]' _cell_volume [168.3715] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Y Y1 1 0.5000 0.5000 0.5000 1 Br Br2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003907505
AlPb2Au
data_[Al2Pb4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1078] _cell_length_b [4.2883] _cell_length_c [10.7678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [AlPb2Au] _chemical_formula_sum '[Al2 Pb4 Au2]' _cell_volume [189.6822] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.5000 0.0000 0.3052 1 Pb Pb1 2 0.0000 0.0000 0.7245 1 Pb Pb2 2 0.5000 0.0000 0.0282 1 Au Au3 2 0.0000 0.0000 0.4456 1 ]
OQMD
482753
MgZn2Cr
data_[Mg4Zn8Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2797] _cell_length_b [6.2797] _cell_length_c [6.2797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgZn2Cr] _chemical_formula_sum '[Mg4 Zn8 Cr4]' _cell_volume [247.6317] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Zn Zn1 8 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005727681
TlBi2Rh
data_[Tl4Bi8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9894] _cell_length_b [12.3875] _cell_length_c [8.6162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TlBi2Rh] _chemical_formula_sum '[Tl4 Bi8 Rh4]' _cell_volume [425.8039] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0668 0.7500 1 Bi Bi1 8 0.0000 0.3509 0.5566 1 Rh Rh2 4 0.0000 0.2460 0.2500 1 ]
ALEX_PBE
agm001578211
Ba2ZnSiCl
data_[Ba2Zn1Si1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3004] _cell_length_b [6.3004] _cell_length_c [4.4312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2ZnSiCl] _chemical_formula_sum '[Ba2 Zn1 Si1 Cl1]' _cell_volume [175.8960] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.0000 0.0000 0.5000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
OQMD
835047
ThAlCr
data_[Th4Al4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3189] _cell_length_b [6.3189] _cell_length_c [6.3189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThAlCr] _chemical_formula_sum '[Th4 Al4 Cr4]' _cell_volume [252.2982] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003503905
Dy2HfTe6
data_[Dy4Hf2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.1222] _cell_length_b [7.1222] _cell_length_c [12.9818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Dy2HfTe6] _chemical_formula_sum '[Dy4 Hf2 Te12]' _cell_volume [658.5055] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.3312 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 Te Te2 8 0.1996 0.8004 0.1560 1 Te Te3 4 0.2133 0.7867 0.5000 1 ]
ALEX_PBE
agm003712086
PaSi3Ni
data_[Pa4Si12Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0042] _cell_length_b [11.0991] _cell_length_c [8.0671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PaSi3Ni] _chemical_formula_sum '[Pa4 Si12 Ni4]' _cell_volume [358.5265] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.4968 0.2500 1 Si Si1 8 0.0000 0.1042 0.0053 1 Si Si2 4 0.0000 0.2150 0.7500 1 Ni Ni3 4 0.0000 0.1945 0.2500 1 ]
ALEX_PBE
agm002091914
LiRuBr
data_[Li4Ru4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.4642] _cell_length_b [3.6856] _cell_length_c [10.2102] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6207] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiRuBr] _chemical_formula_sum '[Li4 Ru4 Br4]' _cell_volume [239.8338] _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 2 0.1297 0.0000 0.5500 1 Li Li1 2 0.2155 0.0000 0.8730 1 Ru Ru2 2 0.2986 0.0000 0.1789 1 Ru Ru3 2 0.4395 0.5000 0.0796 1 Br Br4 2 0.0071 0.5000 0.7119 1 Br Br5 2 0.2660 0.5000 0.3879 1 ]
ALEX_PBE
agm003411711
Tm2CoGe3
data_[Tm2Co1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9382] _cell_length_b [4.1953] _cell_length_c [7.0350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Tm2CoGe3] _chemical_formula_sum '[Tm2 Co1 Ge3]' _cell_volume [116.2315] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.5000 0.0000 0.0210 1 Tm Tm1 1 0.5000 0.5000 0.4956 1 Co Co2 1 0.0000 0.0000 0.3172 1 Ge Ge3 1 0.0000 0.0000 0.6423 1 Ge Ge4 1 0.0000 0.5000 0.1881 1 Ge Ge5 1 0.0000 0.5000 0.8359 1 ]
OQMD
1545645
TbEu(NiAs)2
data_[Tb1Eu1Ni2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Eu 1.2000 1.8500 1.1985 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0622] _cell_length_b [4.0622] _cell_length_c [8.1178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TbEu(NiAs)2] _chemical_formula_sum '[Tb1 Eu1 Ni2 As2]' _cell_volume [116.0071] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Eu Eu1 1 0.0000 0.0000 0.0000 1 Ni Ni2 2 0.3333 0.6667 0.7385 1 As As3 2 0.3333 0.6667 0.2626 1 ]
OQMD
841766
LuMgW
data_[Lu4Mg4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5194] _cell_length_b [6.5194] _cell_length_c [6.5194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuMgW] _chemical_formula_sum '[Lu4 Mg4 W4]' _cell_volume [277.0865] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 W W2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002059297
ZnCrSn
data_[Zn1Cr1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9438] _cell_length_b [4.3745] _cell_length_c [4.5299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZnCrSn] _chemical_formula_sum '[Zn1 Cr1 Sn1]' _cell_volume [58.3357] _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 0.0000 0.0000 1 Cr Cr1 1 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003512695
AgSb2Pd7
data_[Ag2Sb4Pd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.3869] _cell_length_b [13.6090] _cell_length_c [4.1796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AgSb2Pd7] _chemical_formula_sum '[Ag2 Sb4 Pd14]' _cell_volume [420.1718] _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 [ Ag Ag0 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.3064 0.5000 1 Pd Pd2 8 0.1857 0.1068 0.5000 1 Pd Pd3 4 0.0000 0.1989 0.0000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005912029
Bi3IrI
data_[Bi24Ir8I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.2028] _cell_length_b [16.3041] _cell_length_c [6.5533] _cell_angle_alpha [90.0000] _cell_angle_beta [96.6405] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Bi3IrI] _chemical_formula_sum '[Bi24 Ir8 I8]' _cell_volume [1295.0647] _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 [ Bi Bi0 8 0.0804 0.2873 0.5168 1 Bi Bi1 8 0.1182 0.1556 0.1307 1 Bi Bi2 8 0.1595 0.0730 0.5912 1 Ir Ir3 4 0.0000 0.0164 0.2500 1 Ir Ir4 4 0.0000 0.1671 0.7500 1 I I5 8 0.1328 0.4118 0.9754 1 ]
ALEX_PBE
agm004920699
TbSm(DyS2)4
data_[Tb3Sm3Dy12S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.0809] _cell_length_b [8.0809] _cell_length_c [19.8216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbSm(DyS2)4] _chemical_formula_sum '[Tb3 Sm3 Dy12 S24]' _cell_volume [1120.9442] _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 0.9996 1 Sm Sm1 3 0.0000 0.0000 0.3747 1 Dy Dy2 9 0.0013 0.5006 0.5002 1 Dy Dy3 3 0.0000 0.0000 0.6251 1 S S4 9 0.0250 0.5125 0.7537 1 S S5 9 0.1759 0.3517 0.5805 1 S S6 3 0.0000 0.0000 0.2400 1 S S7 3 0.0000 0.0000 0.7574 1 ]
ALEX_SCAN
agm002581789
KTcS3
data_[K1Tc1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tc 1.9000 1.3500 0.7417 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6697] _cell_length_b [4.6697] _cell_length_c [4.6697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KTcS3] _chemical_formula_sum '[K1 Tc1 S3]' _cell_volume [101.8271] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 S S2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001300295
BaCaZnPt
data_[Ba4Ca4Zn4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5774] _cell_length_b [7.5774] _cell_length_c [7.5774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCaZnPt] _chemical_formula_sum '[Ba4 Ca4 Zn4 Pt4]' _cell_volume [435.0754] _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 0.2500 0.2500 0.2500 1 Ca Ca1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1045810
Mn2CrTc
data_[Mn8Cr4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8050] _cell_length_b [5.8050] _cell_length_c [5.8050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mn2CrTc] _chemical_formula_sum '[Mn8 Cr4 Tc4]' _cell_volume [195.6137] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 Tc Tc3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001358831
DyErNiRh
data_[Dy4Er4Ni4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7872] _cell_length_b [6.7872] _cell_length_c [6.7872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyErNiRh] _chemical_formula_sum '[Dy4 Er4 Ni4 Rh4]' _cell_volume [312.6538] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2500 0.2500 0.7500 1 Er Er1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002103425
ZrFeN
data_[Zr2Fe2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.6802] _cell_length_b [3.0996] _cell_length_c [5.3899] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2840] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [ZrFeN] _chemical_formula_sum '[Zr2 Fe2 N2]' _cell_volume [75.7728] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.2270 0.0000 0.3811 1 Zr Zr1 1 0.8573 0.5000 0.7900 1 Fe Fe2 1 0.3831 0.0000 0.8870 1 Fe Fe3 1 0.7099 0.5000 0.2511 1 N N4 1 0.3233 0.5000 0.6917 1 N N5 1 0.7734 0.0000 0.0865 1 ]