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alldb_clean

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8.78k
ALEX_SCAN
agm002351218
PmAu5
data_[Pm1Au5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.4455] _cell_length_b [5.4455] _cell_length_c [4.6693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [PmAu5] _chemical_formula_sum '[Pm1 Au5]' _cell_volume [119.9123] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.5000 1 Au Au1 3 0.0000 0.5000 0.0000 1 Au Au2 2 0.3333 0.6667 0.5000 1 ]
MP
mp-1191326
InTeBrO3
data_[In4Te4Br4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7973] _cell_length_b [7.0452] _cell_length_c [7.3018] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0157] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [InTeBrO3] _chemical_formula_sum '[In4 Te4 Br4 O12]' _cell_volume [440.9294] _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 0.3285 0.7495 0.7030 1 Te Te1 4 0.3066 0.2234 0.4473 1 Br Br2 4 0.0912 0.7054 0.3875 1 O O3 4 0.3210 0.0534 0.6548 1 O O4 4 0.3248 0.0547 0.2475 1 O O5 4 0.4708 0.7179 0.4916 1 ]
ALEX_PBE
agm005663824
Ac6Tb5Nd2
data_[Ac12Tb10Nd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [11.4262] _cell_length_b [23.6609] _cell_length_c [3.7625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ac6Tb5Nd2] _chemical_formula_sum '[Ac12 Tb10 Nd4]' _cell_volume [1017.2113] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0223 0.1109 0.0000 1 Tb Tb1 4 0.0885 0.2497 0.5000 1 Ac Ac2 4 0.1477 0.3867 0.0000 1 Ac Ac3 4 0.1648 0.6314 0.5000 1 Tb Tb4 4 0.1663 0.9954 0.5000 1 Tb Tb5 2 0.0000 0.5000 0.5000 1 Nd Nd6 4 0.1616 0.7691 0.0000 1 ]
ALEX_PBE
agm005803492
HfZrPa14
data_[Hf1Zr1Pa14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.5564] _cell_length_b [6.5564] _cell_length_c [9.2580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfZrPa14] _chemical_formula_sum '[Hf1 Zr1 Pa14]' _cell_volume [397.9693] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Zr Zr1 1 0.5000 0.5000 0.0000 1 Pa Pa2 8 0.2496 0.2496 0.2488 1 Pa Pa3 2 0.0000 0.5000 0.0000 1 Pa Pa4 2 0.0000 0.5000 0.5000 1 Pa Pa5 1 0.0000 0.0000 0.5000 1 Pa Pa6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005553149
Tm2Th3Tc2
data_[Tm4Th6Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8634] _cell_length_b [3.9436] _cell_length_c [8.8504] _cell_angle_alpha [90.0000] _cell_angle_beta [115.6817] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm2Th3Tc2] _chemical_formula_sum '[Tm4 Th6 Tc4]' _cell_volume [373.1620] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1657 0.0000 0.3132 1 Th Th1 4 0.1133 0.5000 0.9316 1 Th Th2 2 0.0000 0.5000 0.5000 1 Tc Tc3 4 0.1686 0.0000 0.7357 1 ]
OQMD
1537531
V(Sb2I)2
data_[V2Sb8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.4575] _cell_length_b [13.9445] _cell_length_c [4.4433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [V(Sb2I)2] _chemical_formula_sum '[V2 Sb8 I4]' _cell_volume [585.9811] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.1850 0.0000 1 Sb Sb2 4 0.1520 0.0000 0.5000 1 I I3 4 0.2500 0.2500 0.5000 1 ]
ALEX_SCAN
agm002133448
HfAl2
data_[Hf8Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.4063] _cell_length_b [7.4063] _cell_length_c [7.4063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [HfAl2] _chemical_formula_sum '[Hf8 Al16]' _cell_volume [406.2629] _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 [ Hf Hf0 8 0.0000 0.0000 0.5000 1 Al Al1 16 0.1250 0.1250 0.1250 1 ]
ALEX_PBE
agm003019407
Ca2SiGe2
data_[Ca4Si2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0522] _cell_length_b [7.0522] _cell_length_c [4.5084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca2SiGe2] _chemical_formula_sum '[Ca4 Si2 Ge4]' _cell_volume [224.2146] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1754 0.6754 0.5000 1 Si Si1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.1291 0.3709 0.0000 1 ]
OQMD
1531101
HoSc3Te
data_[Ho2Sc6Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.6598] _cell_length_b [7.6598] _cell_length_c [5.9389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HoSc3Te] _chemical_formula_sum '[Ho2 Sc6 Te2]' _cell_volume [301.7677] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.3333 0.6667 0.7500 1 Sc Sc1 6 0.0823 0.5411 0.2500 1 Te Te2 2 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm003686086
Pr(AsPd2)6
data_[Pr3As18Pd36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [11.4837] _cell_length_b [11.4837] _cell_length_c [8.8821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr(AsPd2)6] _chemical_formula_sum '[Pr3 As18 Pd36]' _cell_volume [1014.3960] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.0000 1 As As1 18 0.0449 0.5225 0.2744 1 Pd Pd2 18 0.0000 0.3757 0.5000 1 Pd Pd3 18 0.0855 0.1710 0.3355 1 ]
ALEX_PBE
agm002460718
Zn3CrRu
data_[Zn3Cr1Ru1] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4852] _cell_length_b [4.4852] _cell_length_c [4.4852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zn3CrRu] _chemical_formula_sum '[Zn3 Cr1 Ru1]' _cell_volume [90.2302] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 3 0.0000 0.5000 0.5000 1 Cr Cr1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002335191
Y3CuPd2
data_[Y3Cu1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4632] _cell_length_b [3.4632] _cell_length_c [10.2583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y3CuPd2] _chemical_formula_sum '[Y3 Cu1 Pd2]' _cell_volume [123.0384] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.3348 1 Y Y1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 Pd Pd3 2 0.5000 0.5000 0.1661 1 ]
MP
mp-22643
Tb3(CoGe2)2
data_[Tb6Co4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7523] _cell_length_b [4.1641] _cell_length_c [8.0645] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5995] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3(CoGe2)2] _chemical_formula_sum '[Tb6 Co4 Ge8]' _cell_volume [344.1736] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1229 0.5000 0.6924 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Co Co2 4 0.1926 0.5000 0.3725 1 Ge Ge3 4 0.0993 0.0000 0.3993 1 Ge Ge4 4 0.2091 0.5000 0.0812 1 ]
ALEX_PBE
agm004476871
Cs2InRuI6
data_[Cs8In4Ru4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.9810] _cell_length_b [11.9810] _cell_length_c [11.9810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2InRuI6] _chemical_formula_sum '[Cs8 In4 Ru4 I24]' _cell_volume [1719.7932] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 I I3 24 0.0000 0.0000 0.2288 1 ]
OQMD
827798
NaTiP2O7
data_[Na2Ti2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.8871] _cell_length_b [8.1422] _cell_length_c [7.1356] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4644] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [NaTiP2O7] _chemical_formula_sum '[Na2 Ti2 P4 O14]' _cell_volume [269.3196] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.2726 0.6151 0.2592 1 Ti Ti1 2 0.2776 0.1956 0.2677 1 P P2 2 0.1081 0.8903 0.5035 1 P P3 2 0.2883 0.4643 0.8927 1 O O4 2 0.0830 0.3455 0.7234 1 O O5 2 0.0888 0.3854 0.3679 1 O O6 2 0.1170 0.6185 0.9116 1 O O7 2 0.2376 0.0606 0.5039 1 O O8 2 0.3287 0.7521 0.5438 1 O O9 2 0.3616 0.3638 0.0806 1 O O10 2 0.4469 0.0028 0.1681 1 ]
ALEX_PBE
agm003509992
SmDy2Tm7
data_[Sm2Dy4Tm14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.6533] _cell_length_b [16.6319] _cell_length_c [5.2955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SmDy2Tm7] _chemical_formula_sum '[Sm2 Dy4 Tm14]' _cell_volume [762.1359] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.2991 0.5000 1 Tm Tm2 8 0.1773 0.1122 0.5000 1 Tm Tm3 4 0.0000 0.2018 0.0000 1 Tm Tm4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002874871
TaP2Os
data_[Ta4P8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.4337] _cell_length_b [4.4337] _cell_length_c [14.2696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TaP2Os] _chemical_formula_sum '[Ta4 P8 Os4]' _cell_volume [280.5108] _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 P P1 8 0.2146 0.2500 0.1250 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005684998
Ac3La8Pm3
data_[Ac6La16Pm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.8445] _cell_length_b [13.4887] _cell_length_c [13.5701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac3La8Pm3] _chemical_formula_sum '[Ac6 La16 Pm6]' _cell_volume [1069.8049] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.1209 0.1385 1 La La1 8 0.0000 0.2353 0.3560 1 Ac Ac2 4 0.0000 0.5000 0.2178 1 Ac Ac3 2 0.0000 0.5000 0.5000 1 Pm Pm4 4 0.0000 0.3464 0.0000 1 Pm Pm5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001327957
NaLaDyCd
data_[Na4La4Dy4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8267] _cell_length_b [7.8267] _cell_length_c [7.8267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaLaDyCd] _chemical_formula_sum '[Na4 La4 Dy4 Cd4]' _cell_volume [479.4491] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 La La1 4 0.2500 0.2500 0.2500 1 Dy Dy2 4 0.2500 0.2500 0.7500 1 Cd Cd3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005885387
Pm3Dy3Tm
data_[Pm18Dy18Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.2120] _cell_length_b [6.2120] _cell_length_c [42.9566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm3Dy3Tm] _chemical_formula_sum '[Pm18 Dy18 Tm6]' _cell_volume [1435.5518] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0000 0.3310 0.1312 1 Dy Dy1 18 0.0001 0.3336 0.9356 1 Tm Tm2 6 0.0000 0.0000 0.3333 1 ]
OQMD
1561894
Na2Sn2AsP
data_[Na2Sn2As1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.0656] _cell_length_b [5.0656] _cell_length_c [6.3312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Na2Sn2AsP] _chemical_formula_sum '[Na2 Sn2 As1 P1]' _cell_volume [140.6939] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.6667 0.3333 0.7495 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.3333 0.6667 0.5000 1 As As3 1 0.0000 0.0000 0.5000 1 P P4 1 0.3333 0.6667 0.0000 1 ]
OQMD
766860
TaCoSiPd
data_[Ta4Co4Si4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0847] _cell_length_b [6.0847] _cell_length_c [6.0847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaCoSiPd] _chemical_formula_sum '[Ta4 Co4 Si4 Pd4]' _cell_volume [225.2827] _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 0.2500 0.2500 0.7500 1 Co Co1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-55542
LiAlSi3
data_[Li2Al2Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4363] _cell_length_b [3.4363] _cell_length_c [13.6130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LiAlSi3] _chemical_formula_sum '[Li2 Al2 Si6]' _cell_volume [160.7433] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.3962 1 Al Al1 2 0.0000 0.0000 0.0175 1 Si Si2 4 0.0000 0.5000 0.2392 1 Si Si3 2 0.0000 0.0000 0.5868 1 ]
ALEX_PBE
agm003735753
CePS4
data_[Ce2P2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.6114] _cell_length_b [6.6114] _cell_length_c [6.8402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [CePS4] _chemical_formula_sum '[Ce2 P2 S8]' _cell_volume [298.9925] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.7500 1 P P1 2 0.0000 0.0000 0.5000 1 S S2 8 0.1438 0.7686 0.3538 1 ]
ALEX_PBE
agm004805943
LiCe2ThHg4
data_[Li3Ce6Th3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2902] _cell_length_b [5.2902] _cell_length_c [26.1629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiCe2ThHg4] _chemical_formula_sum '[Li3 Ce6 Th3 Hg12]' _cell_volume [634.1126] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Ce Ce1 6 0.0000 0.0000 0.2491 1 Th Th2 3 0.0000 0.0000 0.0000 1 Hg Hg3 6 0.0000 0.0000 0.1279 1 Hg Hg4 6 0.0000 0.0000 0.3809 1 ]
OQMD
560002
Rb2NaRe
data_[Rb8Na4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6739] _cell_length_b [8.6739] _cell_length_c [8.6739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2NaRe] _chemical_formula_sum '[Rb8 Na4 Re4]' _cell_volume [652.5897] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Na Na1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004657009
Pm2Nd6Sm3Ho
data_[Pm4Nd12Sm6Ho2] 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 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3293] _cell_length_b [10.9628] _cell_length_c [12.0795] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0885] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2Nd6Sm3Ho] _chemical_formula_sum '[Pm4 Nd12 Sm6 Ho2]' _cell_volume [825.2051] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.3332 0.0000 1 Nd Nd1 8 0.2495 0.1662 0.2494 1 Nd Nd2 4 0.2493 0.0000 0.7504 1 Sm Sm3 4 0.0000 0.1665 0.5000 1 Sm Sm4 2 0.0000 0.5000 0.5000 1 Ho Ho5 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002294035
NaGaPd
data_[Na4Ga4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5903] _cell_length_b [4.2787] _cell_length_c [6.7750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NaGaPd] _chemical_formula_sum '[Na4 Ga4 Pd4]' _cell_volume [220.0318] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0121 0.7500 0.8394 1 Ga Ga1 4 0.1909 0.7500 0.3820 1 Pd Pd2 4 0.1367 0.2500 0.5685 1 ]
ALEX_PBE
agm005566445
Mg5(GaAg)2
data_[Mg10Ga4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6497] _cell_length_b [4.2412] _cell_length_c [8.7857] _cell_angle_alpha [90.0000] _cell_angle_beta [96.6456] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg5(GaAg)2] _chemical_formula_sum '[Mg10 Ga4 Ag4]' _cell_volume [357.1513] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0695 0.0000 0.6625 1 Mg Mg1 4 0.1284 0.5000 0.2091 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.2300 0.0000 0.4098 1 Ag Ag4 4 0.1774 0.5000 0.8831 1 ]
OQMD
554771
GdMnCd2
data_[Gd4Mn4Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8020] _cell_length_b [6.8020] _cell_length_c [6.8020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdMnCd2] _chemical_formula_sum '[Gd4 Mn4 Cd8]' _cell_volume [314.7117] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Cd Cd2 8 0.2500 0.2500 0.2500 1 ]
OQMD
872329
AcErMg
data_[Ac4Er4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6758] _cell_length_b [7.6758] _cell_length_c [7.6758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcErMg] _chemical_formula_sum '[Ac4 Er4 Mg4]' _cell_volume [452.2463] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Er Er1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1464038
NaYbB4
data_[Na1Yb1B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Yb 1.1000 1.7500 1.0840 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.1032] _cell_length_b [3.1032] _cell_length_c [8.3491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NaYbB4] _chemical_formula_sum '[Na1 Yb1 B4]' _cell_volume [69.6272] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Yb Yb1 1 0.0000 0.0000 0.5000 1 B B2 4 0.3333 0.6667 0.2564 1 ]
ALEX_PBE
agm003955530
ZrMn2Co
data_[Zr1Mn2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1524] _cell_length_b [4.2250] _cell_length_c [4.2490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZrMn2Co] _chemical_formula_sum '[Zr1 Mn2 Co1]' _cell_volume [56.5915] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.0000 0.0000 1 Mn Mn1 1 0.0000 0.5000 0.0000 1 Mn Mn2 1 0.5000 0.5000 0.5000 1 Co Co3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001353205
TmLuAgRh
data_[Tm4Lu4Ag4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9342] _cell_length_b [6.9342] _cell_length_c [6.9342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmLuAgRh] _chemical_formula_sum '[Tm4 Lu4 Ag4 Rh4]' _cell_volume [333.4186] _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 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003686187
Pr(Tm2Sc)6
data_[Pr3Tm36Sc18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [12.7050] _cell_length_b [12.7050] _cell_length_c [12.6807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr(Tm2Sc)6] _chemical_formula_sum '[Pr3 Tm36 Sc18]' _cell_volume [1772.6477] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.0000 1 Tm Tm1 18 0.0000 0.3749 0.5000 1 Tm Tm2 18 0.0936 0.1871 0.3791 1 Sc Sc3 18 0.0278 0.5139 0.7040 1 ]
ALEX_SCAN
agm002757264
MoRuBr2
data_[Mo3Ru3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0984] _cell_length_b [3.0984] _cell_length_c [25.2984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MoRuBr2] _chemical_formula_sum '[Mo3 Ru3 Br6]' _cell_volume [210.3222] _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 [ Mo Mo0 3 -0.0000 -0.0000 0.5000 1 Ru Ru1 3 0.0000 0.0000 0.0000 1 Br Br2 6 0.0000 0.0000 0.0933 1 ]
ALEX_PBE
agm004613682
NaPr2(ErTe2)3
data_[Na2Pr4Er6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4397] _cell_length_b [4.3766] _cell_length_c [8.9562] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3633] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaPr2(ErTe2)3] _chemical_formula_sum '[Na2 Pr4 Er6 Te12]' _cell_volume [738.1760] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Pr Pr1 4 0.1723 0.0000 0.3466 1 Er Er2 4 0.1673 0.0000 0.8292 1 Er Er3 2 0.0000 0.5000 0.5000 1 Te Te4 4 0.0021 0.0000 0.7442 1 Te Te5 4 0.1604 0.5000 0.5946 1 Te Te6 4 0.1686 0.5000 0.0739 1 ]
ALEX_PBE
agm004918982
KNd(HoSe2)4
data_[K3Nd3Ho12Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.5403] _cell_length_b [8.5403] _cell_length_c [21.4000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [KNd(HoSe2)4] _chemical_formula_sum '[K3 Nd3 Ho12 Se24]' _cell_volume [1351.7191] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.3708 1 Nd Nd1 3 0.0000 0.0000 0.0049 1 Ho Ho2 9 0.1728 0.3456 0.8318 1 Ho Ho3 3 0.0000 0.0000 0.6260 1 Se Se4 9 0.0351 0.5176 0.7586 1 Se Se5 9 0.1741 0.3481 0.5788 1 Se Se6 3 0.0000 0.0000 0.2331 1 Se Se7 3 0.0000 0.0000 0.7576 1 ]
ALEX_PBE
agm006133281
ZnGa6Rh5
data_[Zn2Ga12Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1375] _cell_length_b [7.0797] _cell_length_c [11.7897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ZnGa6Rh5] _chemical_formula_sum '[Zn2 Ga12 Rh10]' _cell_volume [345.3501] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.0000 0.2681 0.8274 1 Ga Ga2 4 0.0000 0.2191 0.5000 1 Rh Rh3 4 0.0000 0.0000 0.3197 1 Rh Rh4 4 0.0000 0.5000 0.3630 1 Rh Rh5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005525751
Tc4As5
data_[Tc8As10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [7.5586] _cell_length_b [7.5586] _cell_length_c [5.7115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Tc4As5] _chemical_formula_sum '[Tc8 As10]' _cell_volume [282.5971] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 6 0.0000 0.3846 0.2500 1 Tc Tc1 2 0.0000 0.0000 0.0000 1 As As2 6 0.0000 0.2825 0.7500 1 As As3 4 0.3333 0.6667 0.5000 1 ]
OQMD
1631096
Tb3Gd(CS)2
data_[Tb3Gd1C2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Gd 1.2000 1.8000 1.0750 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7339] _cell_length_b [3.7339] _cell_length_c [13.0150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Tb3Gd(CS)2] _chemical_formula_sum '[Tb3 Gd1 C2 S2]' _cell_volume [157.1426] _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 0.6044 1 Tb Tb1 1 0.3333 0.6667 0.1051 1 Tb Tb2 1 0.3333 0.6667 0.3955 1 Gd Gd3 1 0.0000 0.0000 0.8953 1 C C4 1 0.6667 0.3333 0.0006 1 C C5 1 0.6667 0.3333 0.4999 1 S S6 1 0.0000 0.0000 0.2500 1 S S7 1 0.3333 0.6667 0.7492 1 ]
ALEX_PBE
agm003552462
Nd4Dy3Ho
data_[Nd8Dy6Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.6052] _cell_length_b [7.3321] _cell_length_c [6.3177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Nd4Dy3Ho] _chemical_formula_sum '[Nd8 Dy6 Ho2]' _cell_volume [537.5774] _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 4 0.2496 0.6280 0.9824 1 Nd Nd1 2 0.0000 0.3724 0.1471 1 Nd Nd2 2 0.0000 0.6279 0.6461 1 Dy Dy3 4 0.2500 0.8786 0.4808 1 Dy Dy4 2 0.0000 0.1216 0.6480 1 Ho Ho5 2 0.0000 0.8790 0.1478 1 ]
ALEX_PBE
agm004533146
K2Ga3PbAu4
data_[K2Ga3Pb1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.7511] _cell_length_b [4.7511] _cell_length_c [10.9055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [K2Ga3PbAu4] _chemical_formula_sum '[K2 Ga3 Pb1 Au4]' _cell_volume [246.1655] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.7620 1 Ga Ga1 2 0.0000 0.5000 0.1104 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 Au Au4 2 0.0000 0.5000 0.3484 1 Au Au5 1 0.0000 0.0000 0.0000 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001664041
Mg2TlHIr
data_[Mg2Tl1H1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6086] _cell_length_b [4.6086] _cell_length_c [3.6268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2TlHIr] _chemical_formula_sum '[Mg2 Tl1 H1 Ir1]' _cell_volume [77.0288] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001810204
LaTh2Pt
data_[La1Th2Pt1] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7309] _cell_length_b [3.7309] _cell_length_c [8.2572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTh2Pt] _chemical_formula_sum '[La1 Th2 Pt1]' _cell_volume [114.9342] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Th Th1 2 0.5000 0.5000 0.2025 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-421226
CuO
data_[Cu8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [4.7870] _cell_length_b [4.7870] _cell_length_c [4.7870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CuO] _chemical_formula_sum '[Cu8 O8]' _cell_volume [109.6971] _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 [ Cu Cu0 8 0.0000 0.0000 0.5000 1 O O1 8 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004287200
Mn2WAu
data_[Mn2W1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7950] _cell_length_b [3.5825] _cell_length_c [5.6211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Mn2WAu] _chemical_formula_sum '[Mn2 W1 Au1]' _cell_volume [56.2844] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.5000 0.0488 1 Mn Mn1 1 0.5000 0.0000 0.2291 1 W W2 1 0.0000 0.5000 0.4588 1 Au Au3 1 0.5000 0.0000 0.7633 1 ]
ALEX_PBE
agm004974667
RbAg2GeI6
data_[Rb4Ag8Ge4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.4645] _cell_length_b [13.9035] _cell_length_c [8.4350] _cell_angle_alpha [90.0000] _cell_angle_beta [114.2500] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbAg2GeI6] _chemical_formula_sum '[Rb4 Ag8 Ge4 I24]' _cell_volume [1867.4442] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1340 0.2500 1 Ag Ag1 8 0.2170 0.4614 0.2730 1 Ge Ge2 4 0.0000 0.2385 0.7500 1 I I3 8 0.0668 0.3459 0.0471 1 I I4 8 0.1170 0.1115 0.7295 1 I I5 8 0.2253 0.3850 0.5786 1 ]
ALEX_PBE
agm005901911
K3CoS3
data_[K24Co8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [18.6142] _cell_length_b [6.7269] _cell_length_c [12.6181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [K3CoS3] _chemical_formula_sum '[K24 Co8 S24]' _cell_volume [1579.9943] _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 [ K K0 16 0.1769 0.1683 0.1299 1 K K1 8 0.0000 0.1488 0.8358 1 Co Co2 8 0.0801 0.0000 0.5000 1 S S3 16 0.1500 0.1649 0.3865 1 S S4 8 0.0000 0.2024 0.5844 1 ]
ALEX_PBE
agm001029902
TbNdB
data_[Tb4Nd4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.0706] _cell_length_b [3.2456] _cell_length_c [8.2776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TbNdB] _chemical_formula_sum '[Tb4 Nd4 B4]' _cell_volume [297.4148] _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 0.2150 0.2500 0.5002 1 Nd Nd1 4 0.0114 0.2500 0.2004 1 B B2 4 0.0220 0.7500 0.4790 1 ]
ALEX_PBE
agm003980790
LiRe2Ni
data_[Li1Re2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.5823] _cell_length_b [4.1948] _cell_length_c [4.9518] _cell_angle_alpha [90.0000] _cell_angle_beta [98.5414] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [LiRe2Ni] _chemical_formula_sum '[Li1 Re2 Ni1]' _cell_volume [53.0430] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.3986 0.0000 0.5106 1 Re Re1 1 0.7536 0.5000 0.2563 1 Re Re2 1 0.9701 0.0000 0.0046 1 Ni Ni3 1 0.3777 0.5000 0.7284 1 ]
ALEX_PBE
agm004652890
Tb3Ce(PuP3)2
data_[Tb6Ce2Pu4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9821] _cell_length_b [12.0898] _cell_length_c [6.9619] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5284] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Ce(PuP3)2] _chemical_formula_sum '[Tb6 Ce2 Pu4 P12]' _cell_volume [553.8642] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1659 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Ce Ce2 2 0.0000 0.0000 0.0000 1 Pu Pu3 4 0.0000 0.3332 0.0000 1 P P4 8 0.2493 0.3316 0.7533 1 P P5 4 0.2452 0.5000 0.2466 1 ]
ALEX_PBE
agm005488599
Re5P3
data_[Re10P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0181] _cell_length_b [8.4971] _cell_length_c [4.3274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Re5P3] _chemical_formula_sum '[Re10 P6]' _cell_volume [221.2887] _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 4 0.2470 0.5000 0.5000 1 Re Re1 4 0.2500 0.2500 0.0000 1 Re Re2 2 0.0000 0.0000 0.0000 1 P P3 4 0.0000 0.2364 0.5000 1 P P4 2 0.0000 0.5000 0.0000 1 ]
OQMD
533368
KTb2Hf
data_[K4Tb8Hf4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tb 1.1000 1.7500 0.9815 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9591] _cell_length_b [7.9591] _cell_length_c [7.9591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KTb2Hf] _chemical_formula_sum '[K4 Tb8 Hf4]' _cell_volume [504.1907] _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 Tb Tb1 8 0.2500 0.2500 0.2500 1 Hf Hf2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1752203
La(FeO2)2
data_[La8Fe16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.0197] _cell_length_b [9.0197] _cell_length_c [9.0197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [La(FeO2)2] _chemical_formula_sum '[La8 Fe16 O32]' _cell_volume [733.7994] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.0000 0.0000 1 Fe Fe1 16 0.1250 0.1250 0.6250 1 O O2 32 0.1073 0.1073 0.3927 1 ]
ALEX_PBE
agm001935367
Nd2PuF
data_[Nd6Pu3F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4036] _cell_length_b [3.4036] _cell_length_c [31.1576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2PuF] _chemical_formula_sum '[Nd6 Pu3 F3]' _cell_volume [312.5896] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.1060 1 Pu Pu1 3 0.0000 0.0000 0.0000 1 F F2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005433964
YRu4Rh
data_[Y4Ru16Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3446] _cell_length_b [7.3446] _cell_length_c [7.3446] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YRu4Rh] _chemical_formula_sum '[Y4 Ru16 Rh4]' _cell_volume [396.1923] _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 Ru Ru1 16 0.1241 0.3759 0.8759 1 Rh Rh2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005644824
Li4Pm2Cl9
data_[Li8Pm4Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [6.7261] _cell_length_b [6.7261] _cell_length_c [18.0299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [165] _chemical_formula_structural [Li4Pm2Cl9] _chemical_formula_sum '[Li8 Pm4 Cl18]' _cell_volume [706.4061] _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 0.3333 0.6667 0.1689 1 Li Li1 4 0.3333 0.6667 0.9863 1 Pm Pm2 4 0.0000 0.0000 0.1540 1 Cl Cl3 12 0.0213 0.3705 0.0825 1 Cl Cl4 6 0.0000 0.3341 0.7500 1 ]
ALEX_PBE
agm001553388
BaLi2HfMn
data_[Ba1Li2Hf1Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5825] _cell_length_b [4.5825] _cell_length_c [5.5910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaLi2HfMn] _chemical_formula_sum '[Ba1 Li2 Hf1 Mn1]' _cell_volume [117.4057] _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 0.0000 1 Li Li1 2 0.0000 0.5000 0.0000 1 Hf Hf2 1 0.5000 0.5000 0.5000 1 Mn Mn3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004824122
Dy4Sb2PSe
data_[Dy4Sb2P1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2835] _cell_length_b [4.2000] _cell_length_c [7.3245] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2072] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Dy4Sb2PSe] _chemical_formula_sum '[Dy4 Sb2 P1 Se1]' _cell_volume [211.5881] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.2539 0.0000 0.7346 1 Dy Dy1 2 0.2648 0.5000 0.2707 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 Sb Sb3 1 0.5000 0.5000 0.0000 1 P P4 1 0.5000 0.0000 0.5000 1 Se Se5 1 0.0000 0.5000 0.5000 1 ]
OQMD
1601615
Li4Zn2NiPt
data_[Li4Zn2Ni1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1982] _cell_length_b [4.1982] _cell_length_c [5.9440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Li4Zn2NiPt] _chemical_formula_sum '[Li4 Zn2 Ni1 Pt1]' _cell_volume [104.7633] _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 0.2545 1 Li Li1 1 0.0000 0.0000 0.0000 1 Li Li2 1 0.5000 0.5000 0.5000 1 Zn Zn3 2 0.0000 0.5000 0.7387 1 Ni Ni4 1 0.0000 0.0000 0.5000 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003358987
Tb3Re2B9
data_[Tb6Re4B18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1330] _cell_length_b [8.1980] _cell_length_c [13.3247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb3Re2B9] _chemical_formula_sum '[Tb6 Re4 B18]' _cell_volume [342.2300] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.2671 1 Tb Tb1 2 0.0000 0.5000 0.0000 1 Re Re2 4 0.0000 0.3258 0.5000 1 B B3 8 0.0000 0.1800 0.3626 1 B B4 8 0.0000 0.2483 0.1266 1 B B5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002476965
GaFePb3
data_[Ga1Fe1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1585] _cell_length_b [5.1585] _cell_length_c [5.1585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GaFePb3] _chemical_formula_sum '[Ga1 Fe1 Pb3]' _cell_volume [137.2722] _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 [ Ga Ga0 1 0.5000 0.5000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Pb Pb2 3 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002670266
Y2ClF
data_[Y8Cl4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5795] _cell_length_b [6.5795] _cell_length_c [6.5795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Y2ClF] _chemical_formula_sum '[Y8 Cl4 F4]' _cell_volume [284.8246] _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 8 0.2500 0.2500 0.2500 1 Cl Cl1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002857975
Tl2RhN
data_[Tl8Rh4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.8518] _cell_length_b [6.8518] _cell_length_c [6.2789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Tl2RhN] _chemical_formula_sum '[Tl8 Rh4 N4]' _cell_volume [294.7745] _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 8 0.1998 0.7500 0.6250 1 Rh Rh1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004161128
TlTePt2
data_[Tl2Te2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.7471] _cell_length_b [3.8255] _cell_length_c [6.0693] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3721] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TlTePt2] _chemical_formula_sum '[Tl2 Te2 Pt4]' _cell_volume [197.5852] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.2379 0.5000 0.1862 1 Te Te1 2 0.0356 0.5000 0.6288 1 Pt Pt2 2 0.2522 0.0000 0.7662 1 Pt Pt3 2 0.4743 0.5000 0.9189 1 ]
OQMD
308790
SmU3
data_[Sm4U12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 U 1.3800 1.7500 0.9913 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2635] _cell_length_b [7.2635] _cell_length_c [7.2635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SmU3] _chemical_formula_sum '[Sm4 U12]' _cell_volume [383.2153] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 U U1 8 0.2500 0.2500 0.2500 1 U U2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001962801
UOs2W
data_[U3Os6W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8359] _cell_length_b [2.8359] _cell_length_c [28.5001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [UOs2W] _chemical_formula_sum '[U3 Os6 W3]' _cell_volume [198.4969] _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 [ U U0 3 0.0000 0.0000 0.0000 1 Os Os1 6 0.0000 0.0000 0.2430 1 W W2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
1554815
Cs3KTe2
data_[Cs3K1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [6.2278] _cell_length_b [6.2278] _cell_length_c [8.8025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Cs3KTe2] _chemical_formula_sum '[Cs3 K1 Te2]' _cell_volume [341.4095] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Cs Cs1 1 0.5000 0.5000 0.0000 1 Cs Cs2 1 0.5000 0.5000 0.5000 1 K K3 1 0.0000 0.0000 0.0000 1 Te Te4 2 0.0000 0.5000 0.7615 1 ]
ALEX_SCAN
agm002232499
Ho(PRh)2
data_[Ho2P4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9379] _cell_length_b [3.9379] _cell_length_c [9.6486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ho(PRh)2] _chemical_formula_sum '[Ho2 P4 Rh4]' _cell_volume [149.6253] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.3872 1 Rh Rh2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001266591
ThScAg
data_[Th1Sc1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.9385] _cell_length_b [4.9385] _cell_length_c [3.6657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ThScAg] _chemical_formula_sum '[Th1 Sc1 Ag1]' _cell_volume [77.4246] _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 [ Th Th0 1 0.6667 0.3333 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Ag Ag2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm005531581
La5Pr2
data_[La10Pr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0103] _cell_length_b [6.0537] _cell_length_c [9.3194] _cell_angle_alpha [90.0000] _cell_angle_beta [114.5321] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La5Pr2] _chemical_formula_sum '[La10 Pr4]' _cell_volume [513.7745] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0731 0.0000 0.7061 1 La La1 4 0.1624 0.5000 0.4733 1 La La2 2 0.0000 0.5000 0.0000 1 Pr Pr3 4 0.1949 0.0000 0.1139 1 ]
ALEX_PBE
agm004243408
AsPt2Pb
data_[As2Pt4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.5587] _cell_length_b [3.4671] _cell_length_c [5.7910] _cell_angle_alpha [90.0000] _cell_angle_beta [101.1185] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AsPt2Pb] _chemical_formula_sum '[As2 Pt4 Pb2]' _cell_volume [168.6143] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 2 0.0267 0.5000 0.6421 1 Pt Pt1 2 0.2427 0.0000 0.6928 1 Pt Pt2 2 0.4907 0.5000 0.9557 1 Pb Pb3 2 0.2400 0.5000 0.2094 1 ]
OQMD
402345
Ac2EuTm
data_[Ac8Eu4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Eu 1.2000 1.8500 1.1985 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6098] _cell_length_b [8.6098] _cell_length_c [8.6098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ac2EuTm] _chemical_formula_sum '[Ac8 Eu4 Tm4]' _cell_volume [638.2400] _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 8 0.2500 0.2500 0.2500 1 Eu Eu1 4 0.0000 0.0000 0.5000 1 Tm Tm2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001736426
ZrAuSeN2
data_[Zr1Au1Se1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0949] _cell_length_b [4.0949] _cell_length_c [4.9449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrAuSeN2] _chemical_formula_sum '[Zr1 Au1 Se1 N2]' _cell_volume [82.9167] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Au Au1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002917199
Cd(CoCu)2
data_[Cd2Co4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5894] _cell_length_b [3.5894] _cell_length_c [11.0991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cd(CoCu)2] _chemical_formula_sum '[Cd2 Co4 Cu4]' _cell_volume [143.0020] _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 [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.0000 0.3998 1 Cu Cu2 4 0.0000 0.5000 0.2500 1 ]
OQMD
582847
SmTmAs
data_[Sm4Tm4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8383] _cell_length_b [6.8383] _cell_length_c [6.8383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmTmAs] _chemical_formula_sum '[Sm4 Tm4 As4]' _cell_volume [319.7800] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.7500 1 Tm Tm1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001794991
ZrCuSe2N
data_[Zr1Cu1Se2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9215] _cell_length_b [4.9215] _cell_length_c [3.6122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrCuSe2N] _chemical_formula_sum '[Zr1 Cu1 Se2 N1]' _cell_volume [87.4934] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-284458
MnBr4O
data_[Mn2Br8O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [8.6392] _cell_length_b [8.6392] _cell_length_c [3.6515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [MnBr4O] _chemical_formula_sum '[Mn2 Br8 O2]' _cell_volume [272.5298] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0517 1 Br Br1 8 0.0730 0.7380 0.0082 1 O O2 2 0.0000 0.0000 0.5226 1 ]
ALEX_PBE
agm001488726
RbBaNa2Sb
data_[Rb1Ba1Na2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7871] _cell_length_b [5.7871] _cell_length_c [6.7297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbBaNa2Sb] _chemical_formula_sum '[Rb1 Ba1 Na2 Sb1]' _cell_volume [225.3794] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Ba Ba1 1 0.5000 0.5000 0.5000 1 Na Na2 2 0.0000 0.5000 0.0000 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003678667
Ho5ErBi6
data_[Ho10Er2Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7186] _cell_length_b [13.3678] _cell_length_c [7.7163] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4738] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho5ErBi6] _chemical_formula_sum '[Ho10 Er2 Bi12]' _cell_volume [750.6335] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.1670 0.5000 1 Ho Ho1 4 0.0000 0.3334 0.0000 1 Ho Ho2 2 0.0000 0.5000 0.5000 1 Er Er3 2 0.0000 0.0000 0.0000 1 Bi Bi4 8 0.2495 0.1663 0.2495 1 Bi Bi5 4 0.2494 0.0000 0.7501 1 ]
ALEX_SCAN
agm002282040
Pr2In3
data_[Pr16In24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.9500] _cell_length_b [15.9714] _cell_length_c [6.2831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Pr2In3] _chemical_formula_sum '[Pr16 In24]' _cell_volume [1098.8242] _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 [ Pr Pr0 16 0.0733 0.1981 0.2620 1 In In1 16 0.0675 0.1169 0.7703 1 In In2 8 0.0000 0.0000 0.4148 1 ]
ALEX_SCAN
agm002204745
KAuCl3
data_[K4Au4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5344] _cell_length_b [6.7834] _cell_length_c [7.8249] _cell_angle_alpha [90.0000] _cell_angle_beta [117.6480] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KAuCl3] _chemical_formula_sum '[K4 Au4 Cl12]' _cell_volume [542.3294] _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 0.2223 0.5000 0.7263 1 Au Au1 2 0.0000 0.0000 0.5000 1 Au Au2 2 0.0000 0.5000 0.0000 1 Cl Cl3 8 0.0457 0.2408 0.3291 1 Cl Cl4 4 0.2223 0.5000 0.1250 1 ]
ALEX_PBE
agm003312874
Li3(HoTl)2
data_[Li6Ho4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7217] _cell_length_b [4.8265] _cell_length_c [6.5726] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3612] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3(HoTl)2] _chemical_formula_sum '[Li6 Ho4 Tl4]' _cell_volume [320.8843] _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 0.1042 0.5000 0.9296 1 Li Li1 2 0.0000 0.5000 0.5000 1 Ho Ho2 4 0.1515 0.0000 0.2695 1 Tl Tl3 4 0.1466 0.0000 0.7442 1 ]
ALEX_SCAN
agm001720138
SBrN2F
data_[S1Br1N2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7413] _cell_length_b [3.7413] _cell_length_c [3.9816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SBrN2F] _chemical_formula_sum '[S1 Br1 N2 F1]' _cell_volume [55.7302] _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 [ S S0 1 0.0000 0.0000 0.0000 1 Br Br1 1 0.5000 0.5000 0.5000 1 N N2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001359334
PmGdCoNi
data_[Pm4Gd4Co4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Gd 1.2000 1.8000 1.0750 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8401] _cell_length_b [6.8401] _cell_length_c [6.8401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmGdCoNi] _chemical_formula_sum '[Pm4 Gd4 Co4 Ni4]' _cell_volume [320.0240] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Ni Ni3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001959191
LiEu2Ho
data_[Li3Eu6Ho3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Eu 1.2000 1.8500 1.1985 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5500] _cell_length_b [3.5500] _cell_length_c [37.3868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiEu2Ho] _chemical_formula_sum '[Li3 Eu6 Ho3]' _cell_volume [408.0479] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Eu Eu1 6 0.0000 0.0000 0.0904 1 Ho Ho2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002569804
BiP3Cl
data_[Bi1P3Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7127] _cell_length_b [4.7127] _cell_length_c [4.7127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BiP3Cl] _chemical_formula_sum '[Bi1 P3 Cl1]' _cell_volume [104.6693] _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 [ Bi Bi0 1 0.5000 0.5000 0.5000 1 P P1 3 0.0000 0.0000 0.5000 1 Cl Cl2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002600213
FeSiPd3
data_[Fe1Si1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4003] _cell_length_b [4.4003] _cell_length_c [4.4003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [FeSiPd3] _chemical_formula_sum '[Fe1 Si1 Pd3]' _cell_volume [85.1990] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Pd Pd2 3 0.0000 0.0000 0.5000 1 ]
OQMD
551592
MgZrTc2
data_[Mg4Zr4Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4412] _cell_length_b [6.4412] _cell_length_c [6.4412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgZrTc2] _chemical_formula_sum '[Mg4 Zr4 Tc8]' _cell_volume [267.2343] _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 Zr Zr1 4 0.0000 0.0000 0.0000 1 Tc Tc2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001478745
K2SbWO
data_[K2Sb1W1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2561] _cell_length_b [5.2561] _cell_length_c [4.6786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2SbWO] _chemical_formula_sum '[K2 Sb1 W1 O1]' _cell_volume [129.2553] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 W W2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001262541
CeYIr
data_[Ce1Y1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.0705] _cell_length_b [4.0705] _cell_length_c [6.1711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CeYIr] _chemical_formula_sum '[Ce1 Y1 Ir1]' _cell_volume [88.5500] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.7600 1 Y Y1 1 0.6667 0.3333 0.2451 1 Ir Ir2 1 0.3333 0.6667 0.9949 1 ]
ALEX_PBE
agm001012216
AcTbPt
data_[Ac8Tb8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [12.1006] _cell_length_b [12.1006] _cell_length_c [6.0948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [AcTbPt] _chemical_formula_sum '[Ac8 Tb8 Pt8]' _cell_volume [892.4284] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.0000 0.3122 0.5000 1 Tb Tb1 8 0.1727 0.1727 0.0000 1 Pt Pt2 8 0.0000 0.3238 0.0000 1 ]
ALEX_PBE
agm001557500
ScMnTe2F
data_[Sc1Mn1Te2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6936] _cell_length_b [5.6936] _cell_length_c [3.8769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScMnTe2F] _chemical_formula_sum '[Sc1 Mn1 Te2 F1]' _cell_volume [125.6749] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003181469
K2LiP
data_[K2Li1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.6035] _cell_length_b [5.6035] _cell_length_c [4.5560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [K2LiP] _chemical_formula_sum '[K2 Li1 P1]' _cell_volume [123.8884] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 K K1 1 0.6667 0.3333 0.5000 1 Li Li2 1 0.3333 0.6667 0.5000 1 P P3 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm001315264
GdPuHgRu
data_[Gd4Pu4Hg4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pu 1.2800 1.7500 0.9675 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1847] _cell_length_b [7.1847] _cell_length_c [7.1847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdPuHgRu] _chemical_formula_sum '[Gd4 Pu4 Hg4 Ru4]' _cell_volume [370.8805] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.2500 0.2500 0.7500 1 Pu Pu1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003338412
Y3(AlHg2)2
data_[Y6Al4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0089] _cell_length_b [4.7526] _cell_length_c [8.9515] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1261] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y3(AlHg2)2] _chemical_formula_sum '[Y6 Al4 Hg8]' _cell_volume [420.5017] _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 0.1628 0.5000 0.1741 1 Y Y1 2 0.0000 0.0000 0.5000 1 Al Al2 4 0.1116 0.5000 0.7808 1 Hg Hg3 4 0.0855 0.0000 0.9111 1 Hg Hg4 4 0.1944 0.5000 0.5386 1 ]
OQMD
1558852
HfZnPt
data_[Hf2Zn2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3876] _cell_length_b [3.3876] _cell_length_c [8.8504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfZnPt] _chemical_formula_sum '[Hf2 Zn2 Pt2]' _cell_volume [101.5633] _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 [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 Zn Zn2 2 0.0000 0.0000 0.3239 1 Pt Pt3 2 0.5000 0.5000 0.1724 1 ]
ALEX_PBE
agm005125793
Tm2ZrIn
data_[Tm8Zr4In4] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3884] _cell_length_b [7.3884] _cell_length_c [7.3884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Tm2ZrIn] _chemical_formula_sum '[Tm8 Zr4 In4]' _cell_volume [403.3227] _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 0.5000 1 Tm Tm1 4 0.2500 0.2500 0.7500 1 Zr Zr2 4 0.0000 0.0000 0.0000 1 In In3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004506646
Tb2NiGe4Pt3
data_[Tb2Ni1Ge4Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2281] _cell_length_b [4.2281] _cell_length_c [10.2903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tb2NiGe4Pt3] _chemical_formula_sum '[Tb2 Ni1 Ge4 Pt3]' _cell_volume [183.9594] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.7401 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.3740 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 Ge Ge4 1 0.5000 0.5000 0.0000 1 Pt Pt5 2 0.0000 0.5000 0.1360 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]