Database
stringclasses
6 values
Material ID
stringlengths
4
12
Reduced Formula
stringlengths
1
25
CIF
stringlengths
759
8.78k
OQMD
994594
NaTiTe
data_[Na4Ti4Te4] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7551] _cell_length_b [6.7551] _cell_length_c [6.7551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaTiTe] _chemical_formula_sum '[Na4 Ti4 Te4]' _cell_volume [308.2489] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.2500 0.2500 0.7500 1 Te Te2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003820297
Sr2LaRh
data_[Sr6La3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9390] _cell_length_b [3.9390] _cell_length_c [32.3134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2LaRh] _chemical_formula_sum '[Sr6 La3 Rh3]' _cell_volume [434.1901] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 6 0.0000 0.0000 0.2754 1 La La1 3 -0.0000 -0.0000 0.5000 1 Rh Rh2 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002344379
KMg4Bi3
data_[K1Mg4Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7591] _cell_length_b [4.7591] _cell_length_c [11.1122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KMg4Bi3] _chemical_formula_sum '[K1 Mg4 Bi3]' _cell_volume [251.6809] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.0000 0.5000 0.1697 1 Bi Bi2 2 0.5000 0.5000 0.3216 1 Bi Bi3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001281455
TbAu3
data_[Tb4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7715] _cell_length_b [6.7715] _cell_length_c [6.7715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbAu3] _chemical_formula_sum '[Tb4 Au12]' _cell_volume [310.4984] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Au Au1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004753491
SmTh(NiP)2
data_[Sm1Th1Ni2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9618] _cell_length_b [3.9618] _cell_length_c [8.0000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SmTh(NiP)2] _chemical_formula_sum '[Sm1 Th1 Ni2 P2]' _cell_volume [108.7459] _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 [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Th Th1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.3333 0.6667 0.7388 1 P P3 2 0.3333 0.6667 0.2416 1 ]
ALEX_PBE
agm001425398
HfTiMo2Cl
data_[Hf1Ti1Mo2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5360] _cell_length_b [4.5360] _cell_length_c [5.3691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfTiMo2Cl] _chemical_formula_sum '[Hf1 Ti1 Mo2 Cl1]' _cell_volume [110.4702] _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 0.5000 0.5000 0.5000 1 Ti Ti1 1 0.5000 0.5000 0.0000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004498102
K2Mn3PdF12
data_[K6Mn9Pd3F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3307] _cell_length_b [7.3307] _cell_length_c [17.3743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2Mn3PdF12] _chemical_formula_sum '[K6 Mn9 Pd3 F36]' _cell_volume [808.5826] _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 6 0.0000 0.0000 0.3797 1 Mn Mn1 9 0.0000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.0000 0.0000 1 F F3 18 0.0191 0.5095 0.3927 1 F F4 18 0.0662 0.5331 0.8276 1 ]
ALEX_PBE
agm004965572
La2TcGe6Os
data_[La12Tc6Ge36Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4953] _cell_length_b [7.4953] _cell_length_c [28.4771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2TcGe6Os] _chemical_formula_sum '[La12 Tc6 Ge36 Os6]' _cell_volume [1385.4772] _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 [ La La0 6 0.0000 0.0000 0.1363 1 La La1 6 0.0000 0.0000 0.2880 1 Tc Tc2 3 -0.0000 -0.0000 0.5000 1 Tc Tc3 3 0.0000 0.0000 0.0000 1 Ge Ge4 18 0.0108 0.5054 0.1187 1 Ge Ge5 18 0.0247 0.5124 0.7159 1 Os Os6 6 0.0000 0.0000 0.3942 1 ]
ALEX_PBE
agm004950164
TaMn(NiO3)2
data_[Ta1Mn1Ni2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0842] _cell_length_b [5.1742] _cell_length_c [5.4869] _cell_angle_alpha [62.7513] _cell_angle_beta [89.5840] _cell_angle_gamma [61.3532] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TaMn(NiO3)2] _chemical_formula_sum '[Ta1 Mn1 Ni2 O6]' _cell_volume [108.3700] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.3128 0.3656 0.9482 1 Mn Mn1 1 0.8122 0.3702 0.4480 1 Ni Ni2 1 0.0198 0.9559 0.0615 1 Ni Ni3 1 0.5186 0.9599 0.5541 1 O O4 1 0.0951 0.4706 0.2423 1 O O5 1 0.2387 0.8222 0.7714 1 O O6 1 0.4157 0.8847 0.2367 1 O O7 1 0.5998 0.1914 0.7404 1 O O8 1 0.7137 0.1855 0.2479 1 O O9 1 0.9351 0.4708 0.7343 1 ]
ALEX_PBE
agm001535993
HfCrNiOs2
data_[Hf1Cr1Ni1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4645] _cell_length_b [4.4645] _cell_length_c [4.2331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfCrNiOs2] _chemical_formula_sum '[Hf1 Cr1 Ni1 Os2]' _cell_volume [84.3721] _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 0.5000 0.5000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 Os Os3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004589807
CsLi2Cd2I7
data_[Cs3Li6Cd6I21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [8.0554] _cell_length_b [8.0554] _cell_length_c [39.0152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [CsLi2Cd2I7] _chemical_formula_sum '[Cs3 Li6 Cd6 I21]' _cell_volume [2192.5068] _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 [ Cs Cs0 3 0.0000 0.0000 0.5000 1 Li Li1 6 0.0000 0.0000 0.2507 1 Cd Cd2 6 0.0000 0.0000 0.0741 1 I I3 18 0.0014 0.3313 0.2394 1 I I4 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003746663
HoSiPd4
data_[Ho2Si2Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.7307] _cell_length_b [3.8349] _cell_length_c [6.8890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [HoSiPd4] _chemical_formula_sum '[Ho2 Si2 Pd8]' _cell_volume [204.2335] _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 0.2500 0.0000 0.8661 1 Si Si1 2 0.2500 0.0000 0.2927 1 Pd Pd2 4 0.0630 0.5000 0.1925 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 Pd Pd4 2 0.2500 0.5000 0.5552 1 ]
ALEX_SCAN
agm002206591
TmCoSn
data_[Tm4Co4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1506] _cell_length_b [4.2784] _cell_length_c [4.9436] _cell_angle_alpha [90.0000] _cell_angle_beta [100.6663] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TmCoSn] _chemical_formula_sum '[Tm4 Co4 Sn4]' _cell_volume [231.7703] _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 0.1324 0.0000 0.3141 1 Co Co1 4 0.2077 0.0000 0.8516 1 Sn Sn2 4 0.0911 0.5000 0.7958 1 ]
ALEX_PBE
agm004963162
DyTl(InI3)2
data_[Dy3Tl3In6I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.5657] _cell_length_b [8.5657] _cell_length_c [22.4626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [DyTl(InI3)2] _chemical_formula_sum '[Dy3 Tl3 In6 I18]' _cell_volume [1427.3091] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.0000 0.6745 1 Tl Tl1 3 0.0000 0.0000 0.1823 1 In In2 3 0.0000 0.0000 0.4795 1 In In3 3 0.0000 0.0000 0.9892 1 I I4 9 0.0216 0.3897 0.4148 1 I I5 9 0.0560 0.6761 0.2567 1 ]
ALEX_PBE
agm004760811
Na2AlGeS4
data_[Na4Al2Ge2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.3801] _cell_length_b [6.3801] _cell_length_c [9.6788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Na2AlGeS4] _chemical_formula_sum '[Na4 Al2 Ge2 S8]' _cell_volume [393.9872] _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 0.0000 0.5000 1 Na Na1 2 0.0000 0.5000 0.2500 1 Al Al2 2 0.0000 0.5000 0.7500 1 Ge Ge3 2 0.0000 0.0000 0.0000 1 S S4 8 0.1928 0.2628 0.8704 1 ]
OQMD
1623489
YBe(GaRh2)2
data_[Y1Be1Ga2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3039] _cell_length_b [4.3039] _cell_length_c [6.3327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YBe(GaRh2)2] _chemical_formula_sum '[Y1 Be1 Ga2 Rh4]' _cell_volume [117.3048] _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 1 0.0000 0.0000 0.0000 1 Be Be1 1 0.5000 0.5000 0.5000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Ga Ga3 1 0.5000 0.5000 0.0000 1 Rh Rh4 4 0.0000 0.5000 0.2785 1 ]
ALEX_PBE
agm005953360
Tb(NiSn2)2
data_[Tb4Ni8Sn16] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [18.8050] _cell_length_b [4.3286] _cell_length_c [7.2015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tb(NiSn2)2] _chemical_formula_sum '[Tb4 Ni8 Sn16]' _cell_volume [586.2012] _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 0.1402 0.2500 0.9939 1 Ni Ni1 4 0.0382 0.7500 0.2424 1 Ni Ni2 4 0.2126 0.2500 0.5225 1 Sn Sn3 4 0.0285 0.7500 0.8639 1 Sn Sn4 4 0.0677 0.2500 0.4955 1 Sn Sn5 4 0.1784 0.7500 0.3011 1 Sn Sn6 4 0.2013 0.7500 0.7236 1 ]
OQMD
1100203
SrThAsO
data_[Sr2Th2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.3550] _cell_length_b [8.2717] _cell_length_c [6.0041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [SrThAsO] _chemical_formula_sum '[Sr2 Th2 As2 O2]' _cell_volume [216.2880] _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 [ Sr Sr0 2 0.5000 0.3943 0.9814 1 Th Th1 2 0.0000 0.1950 0.4349 1 As As2 2 0.0000 0.1557 0.9314 1 O O3 2 0.5000 0.2986 0.4063 1 ]
ALEX_PBE
agm003873543
ZrHgPt
data_[Zr1Hg1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.7414] _cell_length_b [4.7414] _cell_length_c [2.9406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ZrHgPt] _chemical_formula_sum '[Zr1 Hg1 Pt1]' _cell_volume [57.2497] _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 0.6667 0.3333 0.5000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm002691343
LiZrC2
data_[Li4Zr4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5519] _cell_length_b [5.5519] _cell_length_c [5.5519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiZrC2] _chemical_formula_sum '[Li4 Zr4 C8]' _cell_volume [171.1332] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 C C2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001370996
PmEuZnIn
data_[Pm4Eu4Zn4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6334] _cell_length_b [7.6334] _cell_length_c [7.6334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmEuZnIn] _chemical_formula_sum '[Pm4 Eu4 Zn4 In4]' _cell_volume [444.7862] _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 Eu Eu1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 In In3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002826093
CaTi2F
data_[Ca4Ti8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4152] _cell_length_b [6.4152] _cell_length_c [8.7424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CaTi2F] _chemical_formula_sum '[Ca4 Ti8 F4]' _cell_volume [359.7909] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Ti Ti1 8 0.0533 0.7500 0.6250 1 F F2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003874650
ZrMoRu
data_[Zr4Mo4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1134] _cell_length_b [6.1134] _cell_length_c [6.1134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrMoRu] _chemical_formula_sum '[Zr4 Mo4 Ru4]' _cell_volume [228.4838] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002363293
Na2TbYbF8
data_[Na4Tb2Yb2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Yb 1.1000 1.7500 1.0840 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.4915] _cell_length_b [5.4915] _cell_length_c [10.8323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Na2TbYbF8] _chemical_formula_sum '[Na4 Tb2 Yb2 F16]' _cell_volume [326.6607] _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 0.0000 0.0000 1 Na Na1 2 0.0000 0.5000 0.7500 1 Tb Tb2 2 0.0000 0.0000 0.5000 1 Yb Yb3 2 0.0000 0.5000 0.2500 1 F F4 16 0.2328 0.2479 0.3762 1 ]
ALEX_PBE
agm005723977
Ca3Tl2In
data_[Ca6Tl4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.4835] _cell_length_b [5.4835] _cell_length_c [13.4321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca3Tl2In] _chemical_formula_sum '[Ca6 Tl4 In2]' _cell_volume [349.7726] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.2502 1 Ca Ca1 2 0.3333 0.6667 0.4172 1 Ca Ca2 2 0.3333 0.6667 0.9166 1 Tl Tl3 2 0.3333 0.6667 0.1683 1 Tl Tl4 1 0.0000 0.0000 0.0000 1 Tl Tl5 1 0.0000 0.0000 0.5000 1 In In6 2 0.3333 0.6667 0.6668 1 ]
ALEX_PBE
agm001748838
CaSeNO2
data_[Ca1Se1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9785] _cell_length_b [3.9785] _cell_length_c [3.8270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaSeNO2] _chemical_formula_sum '[Ca1 Se1 N1 O2]' _cell_volume [60.5765] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Se Se1 1 0.5000 0.5000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005977483
AcPr7Nd3
data_[Ac2Pr14Nd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0698] _cell_length_b [10.3383] _cell_length_c [6.7124] _cell_angle_alpha [90.0000] _cell_angle_beta [95.2466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcPr7Nd3] _chemical_formula_sum '[Ac2 Pr14 Nd6]' _cell_volume [834.0718] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.5000 1 Pr Pr1 8 0.2497 0.1760 0.7398 1 Pr Pr2 4 0.2333 0.0000 0.2036 1 Pr Pr3 2 0.0000 0.5000 0.0000 1 Nd Nd4 4 0.0000 0.1725 0.0000 1 Nd Nd5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003468403
Ti5Ga2H
data_[Ti10Ga4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [5.7290] _cell_length_b [5.7290] _cell_length_c [7.6068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Ti5Ga2H] _chemical_formula_sum '[Ti10 Ga4 H2]' _cell_volume [249.6630] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.2460 0.2460 0.5021 1 Ti Ti1 2 0.0000 0.0000 0.7549 1 Ga Ga2 4 0.0000 0.5000 0.2514 1 H H3 2 0.0000 0.0000 0.0109 1 ]
ALEX_SCAN
agm001785591
ScSb2TeBr
data_[Sc1Sb2Te1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4354] _cell_length_b [5.4354] _cell_length_c [5.2860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScSb2TeBr] _chemical_formula_sum '[Sc1 Sb2 Te1 Br1]' _cell_volume [156.1681] _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 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1671302
GdHo2Al3Cu2Ni
data_[Gd2Ho4Al6Cu4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9929] _cell_length_b [12.1011] _cell_length_c [7.0079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [GdHo2Al3Cu2Ni] _chemical_formula_sum '[Gd2 Ho4 Al6 Cu4 Ni2]' _cell_volume [338.6170] _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 [ Gd Gd0 2 0.0000 0.0000 0.5874 1 Ho Ho1 4 0.0000 0.2058 0.2052 1 Al Al2 4 0.5000 0.1158 0.8857 1 Al Al3 2 0.5000 0.0000 0.2297 1 Cu Cu4 4 0.5000 0.1688 0.4990 1 Ni Ni5 2 0.0000 0.0000 0.0028 1 ]
OQMD
1008989
BeTlBPd
data_[Be4Tl4B4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0341] _cell_length_b [6.0341] _cell_length_c [6.0341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeTlBPd] _chemical_formula_sum '[Be4 Tl4 B4 Pd4]' _cell_volume [219.7038] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 B B2 4 0.2500 0.2500 0.7500 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004647655
Cs2Li(TlI2)3
data_[Cs4Li2Tl6I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9100] _cell_length_b [15.6799] _cell_length_c [8.7471] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7284] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Li(TlI2)3] _chemical_formula_sum '[Cs4 Li2 Tl6 I12]' _cell_volume [1142.9303] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.3319 0.0000 1 Li Li1 2 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.1591 0.5000 1 Tl Tl3 2 0.0000 0.5000 0.5000 1 I I4 8 0.2124 0.1364 0.2316 1 I I5 4 0.2251 0.0000 0.7310 1 ]
OQMD
1515231
Mn3CuBi5
data_[Mn3Cu1Bi5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5121] _cell_length_b [5.5121] _cell_length_c [8.3773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Mn3CuBi5] _chemical_formula_sum '[Mn3 Cu1 Bi5]' _cell_volume [220.4293] _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 3 0.0000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.3333 0.6667 0.2122 1 Bi Bi3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003003109
Ta(NbTc)2
data_[Ta2Nb4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3727] _cell_length_b [7.3727] _cell_length_c [3.1946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ta(NbTc)2] _chemical_formula_sum '[Ta2 Nb4 Tc4]' _cell_volume [173.6452] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.1646 0.6646 0.5000 1 Tc Tc2 4 0.1405 0.3595 0.0000 1 ]
ALEX_PBE
agm004338709
CaSi2Hg
data_[Ca2Si4Hg2] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1782] _cell_length_b [4.1782] _cell_length_c [9.6543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaSi2Hg] _chemical_formula_sum '[Ca2 Si4 Hg2]' _cell_volume [168.5417] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5000 1 Si Si1 4 0.0000 0.5000 0.2500 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004969769
Bi6PtRhAu2
data_[Bi12Pt2Rh2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5385] _cell_length_b [6.8787] _cell_length_c [12.2491] _cell_angle_alpha [90.0000] _cell_angle_beta [125.5270] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Bi6PtRhAu2] _chemical_formula_sum '[Bi12 Pt2 Rh2 Au4]' _cell_volume [516.9391] _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 [ Bi Bi0 4 0.1011 0.1673 0.9202 1 Bi Bi1 4 0.2637 0.6403 0.9171 1 Bi Bi2 4 0.4238 0.5233 0.2460 1 Rh Rh3 2 0.0000 0.0000 0.5000 1 Pt Pt4 2 0.5000 0.0000 0.0000 1 Au Au5 4 0.1668 0.1755 0.2083 1 ]
ALEX_PBE
agm003539887
Cs2NaIn9
data_[Cs6Na3In27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.5094] _cell_length_b [6.5094] _cell_length_c [32.3659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2NaIn9] _chemical_formula_sum '[Cs6 Na3 In27]' _cell_volume [1187.6691] _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 [ Cs Cs0 6 0.0000 0.0000 0.1442 1 Na Na1 3 0.0000 0.0000 0.0000 1 In In2 18 0.0017 0.5008 0.9209 1 In In3 6 0.0000 0.0000 0.3341 1 In In4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001442838
TlSbMo2Se
data_[Tl1Sb1Mo2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3325] _cell_length_b [5.3325] _cell_length_c [5.1489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlSbMo2Se] _chemical_formula_sum '[Tl1 Sb1 Mo2 Se1]' _cell_volume [146.4139] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005209753
CeCoCN
data_[Ce2Co2C2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.5384] _cell_length_b [3.5384] _cell_length_c [7.3346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CeCoCN] _chemical_formula_sum '[Ce2 Co2 C2 N2]' _cell_volume [91.8329] _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 0.8209 1 Co Co1 2 0.0000 0.0000 0.5000 1 C C2 2 0.0000 0.5000 0.3500 1 N N3 2 0.0000 0.5000 0.1563 1 ]
ALEX_PBE
agm005823253
BaDyTe4
data_[Ba2Dy2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.9969] _cell_length_b [6.9969] _cell_length_c [8.4159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [BaDyTe4] _chemical_formula_sum '[Ba2 Dy2 Te8]' _cell_volume [412.0168] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.5000 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Te Te2 8 0.1519 0.3481 0.2136 1 ]
ALEX_PBE
agm005141658
Nd2ScZn2Rh5
data_[Nd4Sc2Zn4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.9636] _cell_length_b [9.9636] _cell_length_c [3.6141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Nd2ScZn2Rh5] _chemical_formula_sum '[Nd4 Sc2 Zn4 Rh10]' _cell_volume [358.7779] _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 0.1741 0.3259 0.0000 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.1230 0.6230 0.0000 1 Rh Rh3 8 0.0656 0.7954 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
OQMD
532186
Ta2TlW
data_[Ta8Tl4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6652] _cell_length_b [6.6652] _cell_length_c [6.6652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ta2TlW] _chemical_formula_sum '[Ta8 Tl4 W4]' _cell_volume [296.1069] _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 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003446688
Y4TlPb2
data_[Y8Tl2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.1704] _cell_length_b [6.7542] _cell_length_c [10.4351] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1391] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Y4TlPb2] _chemical_formula_sum '[Y8 Tl2 Pb4]' _cell_volume [421.7173] _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 0.4814 0.0040 0.7366 1 Y Y1 2 0.0304 0.7500 0.8431 1 Y Y2 2 0.1377 0.7500 0.4617 1 Tl Tl3 2 0.0625 0.7500 0.1607 1 Pb Pb4 2 0.3091 0.2500 0.4613 1 Pb Pb5 2 0.4153 0.2500 0.9977 1 ]
ALEX_PBE
agm006048894
KW4Se7
data_[K2W8Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.2452] _cell_length_b [15.4463] _cell_length_c [6.5168] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2997] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [KW4Se7] _chemical_formula_sum '[K2 W8 Se14]' _cell_volume [606.3631] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.1427 0.5000 0.1657 1 K K1 1 0.5637 0.0000 0.6062 1 W W2 2 0.0633 0.2293 0.9036 1 W W3 2 0.4356 0.3512 0.8258 1 W W4 2 0.5338 0.2632 0.1719 1 W W5 2 0.8631 0.1546 0.1919 1 Se Se6 2 0.0350 0.1375 0.5973 1 Se Se7 2 0.0437 0.3709 0.7078 1 Se Se8 2 0.2877 0.1373 0.1934 1 Se Se9 2 0.4943 0.3603 0.4566 1 Se Se10 2 0.6330 0.2033 0.8108 1 Se Se11 2 0.9318 0.3177 0.2082 1 Se Se12 1 0.5649 0.5000 0.9485 1 Se Se13 1 0.7760 0.0000 0.1448 1 ]
ALEX_PBE
agm005101480
NaTmAgCl6
data_[Na1Tm1Ag1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.7046] _cell_length_b [6.7046] _cell_length_c [6.3087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [NaTmAgCl6] _chemical_formula_sum '[Na1 Tm1 Ag1 Cl6]' _cell_volume [245.5955] _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 0.6667 0.3333 0.0000 1 Tm Tm1 1 0.3333 0.6667 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 Cl Cl3 6 0.0238 0.3370 0.2629 1 ]
ALEX_PBE
agm004306883
La2MgSi
data_[La2Mg1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1529] _cell_length_b [4.9243] _cell_length_c [5.2055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [La2MgSi] _chemical_formula_sum '[La2 Mg1 Si1]' _cell_volume [106.4531] _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 0.0855 1 La La1 1 0.0000 0.5000 0.6709 1 Mg Mg2 1 0.5000 0.0000 0.5551 1 Si Si3 1 0.5000 0.5000 0.1885 1 ]
ALEX_PBE
agm001341359
PaMnGaCu
data_[Pa4Mn4Ga4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4544] _cell_length_b [6.4544] _cell_length_c [6.4544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PaMnGaCu] _chemical_formula_sum '[Pa4 Mn4 Ga4 Cu4]' _cell_volume [268.8820] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Cu Cu3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002704094
Ni2SnN
data_[Ni8Sn4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8684] _cell_length_b [5.8684] _cell_length_c [5.8684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ni2SnN] _chemical_formula_sum '[Ni8 Sn4 N4]' _cell_volume [202.1008] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 8 0.2500 0.2500 0.2500 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 N N2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005557679
Sm3(TeN)2
data_[Sm6Te4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9995] _cell_length_b [3.9981] _cell_length_c [7.8842] _cell_angle_alpha [90.0000] _cell_angle_beta [121.6391] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm3(TeN)2] _chemical_formula_sum '[Sm6 Te4 N4]' _cell_volume [348.8660] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1993 0.0000 0.2839 1 Sm Sm1 2 0.0000 0.0000 0.5000 1 Te Te2 4 0.0736 0.5000 0.8544 1 N N3 4 0.1976 0.0000 0.5753 1 ]
ALEX_PBE
agm003080916
BaVH
data_[Ba4V4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.2913] _cell_length_b [11.0045] _cell_length_c [5.9928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BaVH] _chemical_formula_sum '[Ba4 V4 H4]' _cell_volume [283.0025] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.3283 0.2301 1 V V1 4 0.2154 0.5000 0.7079 1 H H2 4 0.0000 0.1056 0.0357 1 ]
ALEX_PBE
agm001572212
CaLa2MnIn
data_[Ca1La2Mn1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1497] _cell_length_b [5.1497] _cell_length_c [5.6747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaLa2MnIn] _chemical_formula_sum '[Ca1 La2 Mn1 In1]' _cell_volume [150.4900] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 La La1 2 0.0000 0.5000 0.0000 1 Mn Mn2 1 0.0000 0.0000 0.0000 1 In In3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004806403
LaPm(ScTl2)2
data_[La3Pm3Sc6Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3448] _cell_length_b [5.3448] _cell_length_c [26.2751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaPm(ScTl2)2] _chemical_formula_sum '[La3 Pm3 Sc6 Tl12]' _cell_volume [650.0304] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Pm Pm1 3 -0.0000 -0.0000 0.5000 1 Sc Sc2 6 0.0000 0.0000 0.2498 1 Tl Tl3 6 0.0000 0.0000 0.1263 1 Tl Tl4 6 0.0000 0.0000 0.3764 1 ]
ALEX_PBE
agm002649415
Ag2MoBr
data_[Ag8Mo4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9623] _cell_length_b [6.9623] _cell_length_c [6.9623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ag2MoBr] _chemical_formula_sum '[Ag8 Mo4 Br4]' _cell_volume [337.4870] _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 [ Ag Ag0 8 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005777918
Tl12InAu7
data_[Tl36In3Au21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [17.6481] _cell_length_b [17.6481] _cell_length_c [6.0229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tl12InAu7] _chemical_formula_sum '[Tl36 In3 Au21]' _cell_volume [1624.5453] _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 [ Tl Tl0 18 0.0043 0.4117 0.5245 1 Tl Tl1 18 0.1043 0.8862 0.3062 1 In In2 3 0.0000 0.0000 0.0000 1 Au Au3 18 0.0791 0.9118 0.7862 1 Au Au4 3 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002286015
NdMgRu
data_[Nd3Mg3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.1890] _cell_length_b [7.1890] _cell_length_c [4.1888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [NdMgRu] _chemical_formula_sum '[Nd3 Mg3 Ru3]' _cell_volume [187.4812] _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 3 0.0000 0.5830 0.5000 1 Mg Mg1 3 0.0000 0.2397 0.0000 1 Ru Ru2 2 0.3333 0.6667 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002936893
In(GaNi)2
data_[In2Ga4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6273] _cell_length_b [3.6273] _cell_length_c [11.8384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [In(GaNi)2] _chemical_formula_sum '[In2 Ga4 Ni4]' _cell_volume [155.7656] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.5000 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.3940 1 ]
OQMD
399792
YbPm2Te
data_[Yb4Pm8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Pm 1.1300 1.8500 1.1100 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7932] _cell_length_b [7.7932] _cell_length_c [7.7932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbPm2Te] _chemical_formula_sum '[Yb4 Pm8 Te4]' _cell_volume [473.3101] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Pm Pm1 8 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005456024
HgW2
data_[Hg2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6411] _cell_length_b [4.6411] _cell_length_c [5.5850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HgW2] _chemical_formula_sum '[Hg2 W4]' _cell_volume [104.1821] _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 [ Hg Hg0 2 0.3333 0.6667 0.2500 1 W W1 2 0.0000 0.0000 0.0000 1 W W2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm004139010
Mn2CoAg
data_[Mn4Co2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.5726] _cell_length_b [2.7732] _cell_length_c [4.9607] _cell_angle_alpha [90.0000] _cell_angle_beta [100.6732] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn2CoAg] _chemical_formula_sum '[Mn4 Co2 Ag2]' _cell_volume [115.8907] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2408 0.5000 0.7247 1 Co Co1 2 0.0000 0.0000 0.5000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002151234
Th2Ga3
data_[Th16Ga24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.1807] _cell_length_b [15.0884] _cell_length_c [5.8614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Th2Ga3] _chemical_formula_sum '[Th16 Ga24]' _cell_volume [900.3771] _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 [ Th Th0 16 0.0803 0.3027 0.2424 1 Ga Ga1 16 0.0744 0.3786 0.7395 1 Ga Ga2 8 0.0000 0.0000 0.5568 1 ]
ALEX_PBE
agm005554921
Na2Al2Sb3
data_[Na8Al8Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.5784] _cell_length_b [4.5120] _cell_length_c [12.3890] _cell_angle_alpha [90.0000] _cell_angle_beta [125.4793] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Al2Sb3] _chemical_formula_sum '[Na8 Al8 Sb12]' _cell_volume [800.1836] _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 0.1107 0.5000 0.9706 1 Na Na1 4 0.2343 0.5000 0.3292 1 Al Al2 4 0.0322 0.0000 0.3000 1 Al Al3 4 0.0831 0.5000 0.6550 1 Sb Sb4 4 0.0833 0.0000 0.1314 1 Sb Sb5 4 0.1113 0.5000 0.4582 1 Sb Sb6 4 0.1543 0.0000 0.8085 1 ]
ALEX_PBE
agm005046661
PrSeBrO4
data_[Pr4Se4Br4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.5316] _cell_length_b [7.4049] _cell_length_c [6.9474] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0324] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrSeBrO4] _chemical_formula_sum '[Pr4 Se4 Br4 O16]' _cell_volume [525.6312] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2315 0.0000 0.1375 1 Se Se1 4 0.1355 0.5000 0.2632 1 Br Br2 4 0.0221 0.0000 0.7565 1 O O3 8 0.1860 0.3262 0.1400 1 O O4 4 0.0242 0.5000 0.7662 1 O O5 4 0.2137 0.5000 0.4995 1 ]
ALEX_PBE
agm005830042
Na2PdPb2
data_[Na8Pd4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5135] _cell_length_b [11.5817] _cell_length_c [7.3668] _cell_angle_alpha [90.0000] _cell_angle_beta [120.1090] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2PdPb2] _chemical_formula_sum '[Na8 Pd4 Pb8]' _cell_volume [554.5560] _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 8 0.0428 0.2927 0.7525 1 Pd Pd1 4 0.0000 0.1187 0.0000 1 Pb Pb2 4 0.2426 0.0000 0.3962 1 Pb Pb3 4 0.2488 0.0000 0.8559 1 ]
ALEX_PBE
agm004488630
Na2Li2Ac3Tl4
data_[Na2Li2Ac3Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.1423] _cell_length_b [5.1423] _cell_length_c [15.7976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Na2Li2Ac3Tl4] _chemical_formula_sum '[Na2 Li2 Ac3 Tl4]' _cell_volume [361.7705] _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 0.3333 0.6667 0.0622 1 Li Li1 2 0.3333 0.6667 0.6317 1 Ac Ac2 2 0.0000 0.0000 0.2526 1 Ac Ac3 1 0.0000 0.0000 0.5000 1 Tl Tl4 2 0.3333 0.6667 0.3770 1 Tl Tl5 2 0.3333 0.6667 0.8489 1 ]
ALEX_SCAN
agm002237478
KCu2AsS4
data_[K2Cu4As2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.0997] _cell_length_b [6.0997] _cell_length_c [8.7654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [KCu2AsS4] _chemical_formula_sum '[K2 Cu4 As2 S8]' _cell_volume [326.1285] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 As As2 2 0.0000 0.0000 0.0000 1 S S3 8 0.2012 0.2012 0.1571 1 ]
OQMD
1629749
Hf3Ti(CSe)2
data_[Hf3Ti1C2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4020] _cell_length_b [3.4020] _cell_length_c [12.2532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Hf3Ti(CSe)2] _chemical_formula_sum '[Hf3 Ti1 C2 Se2]' _cell_volume [122.8134] _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 0.3333 0.6667 0.3991 1 Hf Hf1 1 0.6667 0.3333 0.5946 1 Hf Hf2 1 0.6667 0.3333 0.9128 1 Ti Ti3 1 0.3333 0.6667 0.0943 1 C C4 1 0.0000 0.0000 0.0075 1 C C5 1 0.0000 0.0000 0.4973 1 Se Se6 1 0.3333 0.6667 0.7530 1 Se Se7 1 0.6667 0.3333 0.2414 1 ]
ALEX_PBE
agm004508567
La2YGe3Rh4
data_[La2Y1Ge3Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2248] _cell_length_b [4.2248] _cell_length_c [11.2845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2YGe3Rh4] _chemical_formula_sum '[La2 Y1 Ge3 Rh4]' _cell_volume [201.4189] _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 2 0.0000 0.5000 0.7674 1 Y Y1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.1190 1 Ge Ge3 1 0.0000 0.0000 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.3402 1 Rh Rh5 1 0.0000 0.0000 0.0000 1 Rh Rh6 1 0.5000 0.5000 0.0000 1 ]
OQMD
1010022
KBeCrCo
data_[K4Be4Cr4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3412] _cell_length_b [6.3412] _cell_length_c [6.3412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KBeCrCo] _chemical_formula_sum '[K4 Be4 Cr4 Co4]' _cell_volume [254.9844] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Be Be1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.2500 0.2500 0.7500 1 Co Co3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004685161
Tm8Si3Te3P
data_[Tm24Si9Te9P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2329] _cell_length_b [8.2329] _cell_length_c [20.7616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm8Si3Te3P] _chemical_formula_sum '[Tm24 Si9 Te9 P3]' _cell_volume [1218.6980] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 18 0.0012 0.5006 0.2615 1 Tm Tm1 6 0.0000 0.0000 0.2611 1 Si Si2 9 0.0000 0.5000 0.0000 1 Te Te3 9 0.0000 0.5000 0.5000 1 P P4 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm001371922
CaCeZnBi
data_[Ca4Ce4Zn4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6456] _cell_length_b [7.6456] _cell_length_c [7.6456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaCeZnBi] _chemical_formula_sum '[Ca4 Ce4 Zn4 Bi4]' _cell_volume [446.9193] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 Ce Ce1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.0000 0.0000 0.5000 1 ]
OQMD
298306
NdIn3
data_[Nd2In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5103] _cell_length_b [4.5103] _cell_length_c [10.0112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NdIn3] _chemical_formula_sum '[Nd2 In6]' _cell_volume [203.6565] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.5000 0.2500 1 In In2 2 0.0000 0.0000 0.5000 1 ]
OQMD
499887
TbTaBe2
data_[Tb4Ta4Be8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3619] _cell_length_b [6.3619] _cell_length_c [6.3619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbTaBe2] _chemical_formula_sum '[Tb4 Ta4 Be8]' _cell_volume [257.4923] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Be Be2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001515402
MgIr2IN
data_[Mg1Ir2I1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9311] _cell_length_b [3.9311] _cell_length_c [6.7240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgIr2IN] _chemical_formula_sum '[Mg1 Ir2 I1 N1]' _cell_volume [103.9111] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Ir Ir1 2 0.0000 0.5000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 N N3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003767961
HoScCl6
data_[Ho3Sc3Cl18] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.5542] _cell_length_b [6.5542] _cell_length_c [17.7138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [HoScCl6] _chemical_formula_sum '[Ho3 Sc3 Cl18]' _cell_volume [659.0049] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.0000 0.0000 1 Sc Sc1 3 -0.0000 0.0000 0.5000 1 Cl Cl2 18 0.0109 0.6490 0.2478 1 ]
ALEX_PBE
agm001264273
PmCoSn
data_[Pm1Co1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5237] _cell_length_b [4.5237] _cell_length_c [3.7785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PmCoSn] _chemical_formula_sum '[Pm1 Co1 Sn1]' _cell_volume [66.9619] _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 0.6667 0.3333 0.0000 1 Co Co1 1 0.0000 0.0000 0.5000 1 Sn Sn2 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm003416303
Nd3SnBi2
data_[Nd12Sn4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [13.4679] _cell_length_b [7.7496] _cell_length_c [8.0992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nd3SnBi2] _chemical_formula_sum '[Nd12 Sn4 Bi8]' _cell_volume [845.3151] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.1644 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.5000 0.0000 1 Sn Sn2 4 0.0000 0.1687 0.7500 1 Bi Bi3 8 0.1676 0.3346 0.2500 1 ]
ALEX_PBE
agm003542875
K3SnS3
data_[K12Sn4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6753] _cell_length_b [13.4575] _cell_length_c [7.8878] _cell_angle_alpha [90.0000] _cell_angle_beta [96.6089] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3SnS3] _chemical_formula_sum '[K12 Sn4 S12]' _cell_volume [914.7578] _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 0.1783 0.0000 1 K K1 4 0.0000 0.2353 0.5000 1 K K2 4 0.1235 0.5000 0.8610 1 Sn Sn3 4 0.2009 0.0000 0.6339 1 S S4 8 0.1806 0.3503 0.2195 1 S S5 4 0.0663 0.0000 0.2738 1 ]
ALEX_PBE
agm003483534
Ho(Cu3Si)2
data_[Ho1Cu6Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0033] _cell_length_b [4.0033] _cell_length_c [7.9076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho(Cu3Si)2] _chemical_formula_sum '[Ho1 Cu6 Si2]' _cell_volume [126.7304] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.3041 1 Si Si2 2 0.5000 0.5000 0.1485 1 Cu Cu3 1 0.0000 0.0000 0.5000 1 Cu Cu4 1 0.5000 0.5000 0.5000 1 ]
OQMD
471423
K2AcZr
data_[K8Ac4Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.8366] _cell_length_b [8.8366] _cell_length_c [8.8366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2AcZr] _chemical_formula_sum '[K8 Ac4 Zr4]' _cell_volume [690.0070] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Ac Ac1 4 0.0000 0.0000 0.5000 1 Zr Zr2 4 0.0000 0.0000 0.0000 1 ]
OQMD
320704
ReAs3
data_[Re2As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.2614] _cell_length_b [6.2614] _cell_length_c [4.3177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ReAs3] _chemical_formula_sum '[Re2 As6]' _cell_volume [146.5983] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.3333 0.6667 0.7500 1 As As1 6 0.1892 0.3783 0.2500 1 ]
ALEX_PBE
agm001555996
YBRu2I
data_[Y1B1Ru2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7779] _cell_length_b [4.7779] _cell_length_c [5.6310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YBRu2I] _chemical_formula_sum '[Y1 B1 Ru2 I1]' _cell_volume [128.5484] _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 1 0.0000 0.0000 0.5000 1 B B1 1 0.5000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002335385
HoCdCu
data_[Ho4Cd4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1189] _cell_length_b [3.9292] _cell_length_c [8.4529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HoCdCu] _chemical_formula_sum '[Ho4 Cd4 Cu4]' _cell_volume [236.4424] _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 [ Ho Ho0 4 0.0475 0.2500 0.8221 1 Cd Cd1 4 0.1391 0.2500 0.4416 1 Cu Cu2 4 0.2454 0.2500 0.1334 1 ]
ALEX_PBE
agm002111952
MgBSb
data_[Mg4B4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.1442] _cell_length_b [3.6407] _cell_length_c [8.7810] _cell_angle_alpha [90.0000] _cell_angle_beta [114.2328] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgBSb] _chemical_formula_sum '[Mg4 B4 Sb4]' _cell_volume [237.4189] _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 2 0.1465 0.0000 0.8019 1 Mg Mg1 2 0.3994 0.0000 0.3082 1 B B2 2 0.0708 0.0000 0.2079 1 B B3 2 0.1601 0.0000 0.4098 1 Sb Sb4 2 0.0209 0.5000 0.0337 1 Sb Sb5 2 0.2665 0.5000 0.5839 1 ]
ALEX_PBE
agm002830212
Hf2FePd
data_[Hf8Fe4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1617] _cell_length_b [4.1617] _cell_length_c [17.7886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hf2FePd] _chemical_formula_sum '[Hf8 Fe4 Pd4]' _cell_volume [308.0942] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.2429 0.2500 0.6250 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001405160
PmSmThIn
data_[Pm4Sm4Th4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8346] _cell_length_b [7.8346] _cell_length_c [7.8346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmSmThIn] _chemical_formula_sum '[Pm4 Sm4 Th4 In4]' _cell_volume [480.8940] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.2500 0.2500 0.7500 1 Th Th2 4 0.0000 0.0000 0.5000 1 In In3 4 0.0000 0.0000 0.0000 1 ]
OQMD
956997
ErZrFe
data_[Er4Zr4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3528] _cell_length_b [6.3528] _cell_length_c [6.3528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErZrFe] _chemical_formula_sum '[Er4 Zr4 Fe4]' _cell_volume [256.3892] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003766548
Ho6InAg
data_[Ho18In3Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.7923] _cell_length_b [8.7923] _cell_length_c [9.9625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ho6InAg] _chemical_formula_sum '[Ho18 In3 Ag3]' _cell_volume [666.9638] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 18 0.0207 0.2482 0.2267 1 In In1 3 0.0000 -0.0000 0.5000 1 Ag Ag2 3 0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm005734855
Pu3AlGe2
data_[Pu6Al2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0382] _cell_length_b [4.5530] _cell_length_c [14.5924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pu3AlGe2] _chemical_formula_sum '[Pu6 Al2 Ge4]' _cell_volume [268.2887] _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 [ Pu Pu0 4 0.0000 0.5000 0.1649 1 Pu Pu1 2 0.0000 0.0000 0.5000 1 Al Al2 2 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.0000 0.5000 0.3686 1 ]
ALEX_PBE
agm003683376
La(Co2Ge)6
data_[La3Co36Ge18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.6781] _cell_length_b [10.6781] _cell_length_c [8.0059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La(Co2Ge)6] _chemical_formula_sum '[La3 Co36 Ge18]' _cell_volume [790.5387] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Co Co1 18 0.0000 0.3699 0.5000 1 Co Co2 18 0.0846 0.1693 0.3534 1 Ge Ge3 18 0.0335 0.5168 0.2761 1 ]
ALEX_PBE
agm003452616
Ti4PtN2
data_[Ti16Pt4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.0854] _cell_length_b [10.4400] _cell_length_c [11.0342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ti4PtN2] _chemical_formula_sum '[Ti16 Pt4 N8]' _cell_volume [355.4275] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.0000 0.2604 0.6032 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Ti Ti2 4 0.0000 0.4131 0.2500 1 Pt Pt3 4 0.0000 0.1086 0.2500 1 N N4 8 0.0000 0.3665 0.0595 1 ]
ALEX_PBE
agm003558093
Mg4Tl3In
data_[Mg8Tl6In2] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.7828] _cell_length_b [12.3656] _cell_length_c [5.0923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Mg4Tl3In] _chemical_formula_sum '[Mg8 Tl6 In2]' _cell_volume [427.1105] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.2481 0.5000 1 Mg Mg1 4 0.2457 0.0000 0.0000 1 Tl Tl2 4 0.2500 0.2500 0.0000 1 Tl Tl3 2 0.0000 0.5000 0.5000 1 In In4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003424021
PmHo3Hg2
data_[Pm1Ho3Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6821] _cell_length_b [3.6821] _cell_length_c [12.3863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmHo3Hg2] _chemical_formula_sum '[Pm1 Ho3 Hg2]' _cell_volume [167.9313] _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 Ho Ho1 2 0.5000 0.5000 0.2999 1 Ho Ho2 1 0.5000 0.5000 0.0000 1 Hg Hg3 2 0.0000 0.0000 0.1514 1 ]
OQMD
404091
Cu2TcOs
data_[Cu8Tc4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9025] _cell_length_b [5.9025] _cell_length_c [5.9025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cu2TcOs] _chemical_formula_sum '[Cu8 Tc4 Os4]' _cell_volume [205.6442] _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 [ Cu Cu0 8 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
OQMD
822788
MgZnCdNi
data_[Mg4Zn4Cd4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3204] _cell_length_b [6.3204] _cell_length_c [6.3204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgZnCdNi] _chemical_formula_sum '[Mg4 Zn4 Cd4 Ni4]' _cell_volume [252.4784] _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 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 Ni Ni3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001185481
SrTb4Pr
data_[Sr4Tb16Pr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.6286] _cell_length_b [9.6286] _cell_length_c [9.6286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTb4Pr] _chemical_formula_sum '[Sr4 Tb16 Pr4]' _cell_volume [892.6783] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.2500 1 Tb Tb1 16 0.1276 0.1276 0.6276 1 Pr Pr2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-510541
RbGd(WO4)2
data_[Rb4Gd4W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Gd 1.2000 1.8000 1.0750 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9851] _cell_length_b [10.7782] _cell_length_c [7.5303] _cell_angle_alpha [90.0000] _cell_angle_beta [130.1321] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbGd(WO4)2] _chemical_formula_sum '[Rb4 Gd4 W8 O32]' _cell_volume [681.6711] _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 0.2022 0.7500 1 Gd Gd1 4 0.0000 0.2242 0.2500 1 W W2 8 0.1941 0.4947 0.2174 1 O O3 8 0.0188 0.3910 0.4677 1 O O4 8 0.1338 0.0864 0.1935 1 O O5 8 0.1870 0.4362 0.9399 1 O O6 8 0.2168 0.1551 0.6283 1 ]
ALEX_PBE
agm005214885
LiPrSmAu
data_[Li1Pr1Sm1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8186] _cell_length_b [5.1673] _cell_length_c [5.2061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LiPrSmAu] _chemical_formula_sum '[Li1 Pr1 Sm1 Au1]' _cell_volume [102.7247] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Pr Pr1 1 0.5000 0.5000 0.0000 1 Sm Sm2 1 0.5000 0.0000 0.5000 1 Au Au3 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001979637
PaTaRu2
data_[Pa3Ta3Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3016] _cell_length_b [4.3016] _cell_length_c [14.3186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaTaRu2] _chemical_formula_sum '[Pa3 Ta3 Ru6]' _cell_volume [229.4554] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 3 -0.0000 -0.0000 0.5000 1 Pa Pa1 3 0.0000 0.0000 0.0000 1 Ru Ru2 6 0.0000 0.0000 0.2257 1 ]
ALEX_PBE
agm005062891
NpScCuS4
data_[Np4Sc4Cu4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.4248] _cell_length_b [7.7128] _cell_length_c [10.5989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [NpScCuS4] _chemical_formula_sum '[Np4 Sc4 Cu4 S16]' _cell_volume [606.9582] _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 [ Np Np0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.2500 0.6327 1 S S3 8 0.0000 0.0125 0.2512 1 S S4 8 0.2486 0.2500 0.4948 1 ]
OQMD
319628
Ac3Fe
data_[Ac6Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.6568] _cell_length_b [7.6568] _cell_length_c [5.4944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ac3Fe] _chemical_formula_sum '[Ac6 Fe2]' _cell_volume [278.9653] _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 6 0.1789 0.3578 0.2500 1 Fe Fe1 2 0.3333 0.6667 0.7500 1 ]