Datasets:
c-bone
/
alldb_clean

Dataset card Data Studio Files
xet
Community
1
Database
stringclasses
6 values
Material ID
stringlengths
4
12
Reduced Formula
stringlengths
1
25
CIF
stringlengths
759
8.78k
ALEX_SCAN
agm005475550
KRhSe4
data_[K4Rh4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9705] _cell_length_b [7.9705] _cell_length_c [7.9705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KRhSe4] _chemical_formula_sum '[K4 Rh4 Se16]' _cell_volume [506.3489] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.2500 0.2500 0.2500 1 Se Se2 16 0.1234 0.1234 0.6234 1 ]
ALEX_PBE
agm004336251
Re2TcP
data_[Re2Tc1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8185] _cell_length_b [3.9800] _cell_length_c [5.2175] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3049] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Re2TcP] _chemical_formula_sum '[Re2 Tc1 P1]' _cell_volume [56.9573] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.1392 0.0000 0.2644 1 Tc Tc1 1 0.5000 0.5000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003524987
V2CuI8
data_[V4Cu2I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8852] _cell_length_b [11.2140] _cell_length_c [6.9266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.8753] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V2CuI8] _chemical_formula_sum '[V4 Cu2 I16]' _cell_volume [1000.7372] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.1964 0.0000 0.6472 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 I I2 8 0.0985 0.1801 0.7820 1 I I3 4 0.1154 0.5000 0.2424 1 I I4 4 0.1880 0.0000 0.2795 1 ]
ALEX_PBE
agm004238008
YZr2In
data_[Y1Zr2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.2490] _cell_length_b [5.2488] _cell_length_c [5.7851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [YZr2In] _chemical_formula_sum '[Y1 Zr2 In1]' _cell_volume [98.6547] _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 0.5000 0.5000 0.2980 1 Zr Zr1 1 0.0000 0.5000 0.7964 1 Zr Zr2 1 0.5000 0.0000 0.9369 1 In In3 1 0.0000 0.0000 0.4686 1 ]
OQMD
942177
HfAlCr
data_[Hf4Al4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0877] _cell_length_b [6.0877] _cell_length_c [6.0877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfAlCr] _chemical_formula_sum '[Hf4 Al4 Cr4]' _cell_volume [225.6080] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004322120
Mn2CoPt
data_[Mn2Co1Pt1] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.6220] _cell_length_b [3.5890] _cell_length_c [5.1915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Mn2CoPt] _chemical_formula_sum '[Mn2 Co1 Pt1]' _cell_volume [48.8529] _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 2 0.5000 0.0000 0.2767 1 Co Co1 1 0.0000 0.5000 0.5000 1 Pt Pt2 1 0.0000 0.5000 0.0000 1 ]
OQMD
1127630
Ba2NbMo
data_[Ba8Nb4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5545] _cell_length_b [7.5545] _cell_length_c [7.5545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ba2NbMo] _chemical_formula_sum '[Ba8 Nb4 Mo4]' _cell_volume [431.1441] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Ba Ba1 4 0.2500 0.2500 0.7500 1 Nb Nb2 4 0.0000 0.0000 0.0000 1 Mo Mo3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005459434
La4MoAs
data_[La16Mo4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.8383] _cell_length_b [8.8383] _cell_length_c [8.8383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [La4MoAs] _chemical_formula_sum '[La16 Mo4 As4]' _cell_volume [690.4114] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 16 0.1242 0.1242 0.6242 1 Mo Mo1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005459515
Cd5P
data_[Cd10P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5844] _cell_length_b [4.1608] _cell_length_c [14.4174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Cd5P] _chemical_formula_sum '[Cd10 P2]' _cell_volume [275.0092] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.2036 1 Cd Cd1 2 0.0000 0.0000 0.5323 1 Cd Cd2 2 0.5000 0.0000 0.0093 1 Cd Cd3 2 0.5000 0.0000 0.3389 1 Cd Cd4 2 0.5000 0.0000 0.6769 1 P P5 2 0.0000 0.0000 0.9056 1 ]
ALEX_PBE
agm001621277
Zr2NbAuN
data_[Zr2Nb1Au1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5306] _cell_length_b [4.5306] _cell_length_c [4.1854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2NbAuN] _chemical_formula_sum '[Zr2 Nb1 Au1 N1]' _cell_volume [85.9096] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001052373
NpPaTa
data_[Np4Pa4Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Pa 1.5000 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.0976] _cell_length_b [3.0976] _cell_length_c [27.3642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NpPaTa] _chemical_formula_sum '[Np4 Pa4 Ta4]' _cell_volume [262.5564] _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 0.2743 1 Pa Pa1 4 0.0000 0.0000 0.1357 1 Ta Ta2 4 0.0000 0.0000 0.4511 1 ]
ALEX_SCAN
agm003196870
Co2Mo
data_[Co16Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.5248] _cell_length_b [6.5248] _cell_length_c [6.5248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Co2Mo] _chemical_formula_sum '[Co16 Mo8]' _cell_volume [277.7807] _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 [ Co Co0 16 0.1250 0.1250 0.1250 1 Mo Mo1 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006097262
Er6Ag5Rh
data_[Er12Ag10Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0286] _cell_length_b [15.1229] _cell_length_c [7.1620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er6Ag5Rh] _chemical_formula_sum '[Er12 Ag10 Rh2]' _cell_volume [544.6466] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.0000 0.1598 0.2442 1 Er Er1 4 0.0000 0.5000 0.2370 1 Ag Ag2 4 0.0000 0.3270 0.0000 1 Ag Ag3 4 0.0000 0.3326 0.5000 1 Ag Ag4 2 0.0000 0.0000 0.5000 1 Rh Rh5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001932699
GdSiC2
data_[Gd3Si3C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3105] _cell_length_b [3.3105] _cell_length_c [15.2292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GdSiC2] _chemical_formula_sum '[Gd3 Si3 C6]' _cell_volume [144.5403] _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 [ Gd Gd0 3 -0.0000 -0.0000 0.5000 1 Si Si1 3 0.0000 0.0000 0.0000 1 C C2 6 0.0000 0.0000 0.2695 1 ]
ALEX_PBE
agm002595515
TcSbSe3
data_[Tc1Sb1Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8931] _cell_length_b [4.8931] _cell_length_c [4.8931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TcSbSe3] _chemical_formula_sum '[Tc1 Sb1 Se3]' _cell_volume [117.1517] _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 [ Tc Tc0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 Se Se2 3 0.0000 0.0000 0.5000 1 ]
MP
mp-16328
DyS2
data_[Dy8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.8005] _cell_length_b [7.8005] _cell_length_c [7.8005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [DyS2] _chemical_formula_sum '[Dy8 S16]' _cell_volume [474.6469] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.0000 0.0000 0.0000 1 S S1 16 0.1250 0.1250 0.6250 1 ]
ALEX_PBE
agm005866474
Sm2DyIn2
data_[Sm8Dy4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7887] _cell_length_b [28.1988] _cell_length_c [5.3909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm2DyIn2] _chemical_formula_sum '[Sm8 Dy4 In8]' _cell_volume [575.9539] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.2622 0.7500 1 Sm Sm1 4 0.0000 0.4517 0.7500 1 Dy Dy2 4 0.0000 0.3526 0.2500 1 In In3 4 0.0000 0.0506 0.7500 1 In In4 4 0.0000 0.1441 0.2500 1 ]
ALEX_PBE
agm001938435
SmCdSb2
data_[Sm3Cd3Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5051] _cell_length_b [4.5051] _cell_length_c [20.5633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmCdSb2] _chemical_formula_sum '[Sm3 Cd3 Sb6]' _cell_volume [361.4399] _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 [ Sm Sm0 3 -0.0000 -0.0000 0.5000 1 Cd Cd1 3 0.0000 0.0000 0.0000 1 Sb Sb2 6 0.0000 0.0000 0.2538 1 ]
ALEX_PBE
agm003618494
GaSn2Bi
data_[Ga2Sn4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9847] _cell_length_b [4.9847] _cell_length_c [15.8978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [GaSn2Bi] _chemical_formula_sum '[Ga2 Sn4 Bi2]' _cell_volume [342.0900] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.3333 0.6667 0.2500 1 Sn Sn1 4 0.3333 0.6667 0.0799 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005990763
CaLa3Rh8
data_[Ca3La9Rh24] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.4183] _cell_length_b [5.4183] _cell_length_c [26.7009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaLa3Rh8] _chemical_formula_sum '[Ca3 La9 Rh24]' _cell_volume [678.8633] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.8743 1 La La1 3 0.0000 0.0000 0.3755 1 La La2 3 0.0000 0.0000 0.5021 1 La La3 3 0.0000 0.0000 0.9981 1 Rh Rh4 9 0.0008 0.5004 0.9372 1 Rh Rh5 9 0.1668 0.3337 0.7711 1 Rh Rh6 3 0.0000 0.0000 0.1876 1 Rh Rh7 3 0.0000 0.0000 0.6875 1 ]
ALEX_PBE
agm003361350
Dy2Ho5Er4
data_[Dy4Ho10Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4596] _cell_length_b [8.9084] _cell_length_c [22.9465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Dy2Ho5Er4] _chemical_formula_sum '[Dy4 Ho10 Er8]' _cell_volume [707.1944] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.5000 0.2314 1 Ho Ho1 8 0.0000 0.3025 0.3561 1 Ho Ho2 2 0.0000 0.0000 0.0000 1 Er Er3 4 0.0000 0.1899 0.5000 1 Er Er4 4 0.0000 0.5000 0.0969 1 ]
ALEX_PBE
agm001406662
DyPuPaTc
data_[Dy4Pu4Pa4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0751] _cell_length_b [7.0751] _cell_length_c [7.0751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyPuPaTc] _chemical_formula_sum '[Dy4 Pu4 Pa4 Tc4]' _cell_volume [354.1525] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.0000 0.0000 0.5000 1 Pa Pa2 4 0.2500 0.2500 0.7500 1 Tc Tc3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002658012
CaTiBr2
data_[Ca4Ti4Br8] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9843] _cell_length_b [6.9843] _cell_length_c [6.9843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaTiBr2] _chemical_formula_sum '[Ca4 Ti4 Br8]' _cell_volume [340.6927] _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 4 0.0000 0.0000 0.5000 1 Br Br2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002891377
MnIn2Si
data_[Mn4In8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [9.9059] _cell_length_b [9.9059] _cell_length_c [4.4208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [MnIn2Si] _chemical_formula_sum '[Mn4 In8 Si4]' _cell_volume [433.7927] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 In In1 8 0.0000 0.2500 0.1250 1 Si Si2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001212658
LiTh2Tc
data_[Li1Th2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0543] _cell_length_b [5.0543] _cell_length_c [3.6593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTh2Tc] _chemical_formula_sum '[Li1 Th2 Tc1]' _cell_volume [93.4805] _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 0.5000 0.5000 0.5000 1 Th Th1 2 0.0000 0.5000 0.0000 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003302546
Nd2Zn15Pd2
data_[Nd6Zn45Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0471] _cell_length_b [9.0471] _cell_length_c [13.2990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2Zn15Pd2] _chemical_formula_sum '[Nd6 Zn45 Pd6]' _cell_volume [942.6942] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.3386 1 Zn Zn1 18 0.0000 0.2856 0.0000 1 Zn Zn2 18 0.0029 0.5015 0.1526 1 Zn Zn3 9 0.0000 0.5000 0.5000 1 Pd Pd4 6 0.0000 0.0000 0.1084 1 ]
ALEX_PBE
agm005759471
NdYB12
data_[Nd1Y1B12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1183] _cell_length_b [4.1183] _cell_length_c [8.2385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdYB12] _chemical_formula_sum '[Nd1 Y1 B12]' _cell_volume [139.7286] _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 [ Nd Nd0 1 0.0000 0.0000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 B B2 8 0.1994 0.5000 0.2485 1 B B3 2 0.5000 0.5000 0.0989 1 B B4 2 0.5000 0.5000 0.3998 1 ]
ALEX_PBE
agm005440064
Li4ScCo
data_[Li16Sc4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2049] _cell_length_b [7.2049] _cell_length_c [7.2049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li4ScCo] _chemical_formula_sum '[Li16 Sc4 Co4]' _cell_volume [374.0167] _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 16 0.1273 0.1273 0.6273 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004559508
Cs2Pu(ZnSe2)2
data_[Cs4Pu2Zn4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9314] _cell_length_b [4.3442] _cell_length_c [8.4657] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9651] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Pu(ZnSe2)2] _chemical_formula_sum '[Cs4 Pu2 Zn4 Se8]' _cell_volume [557.3436] _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 0.1324 0.0000 0.5525 1 Pu Pu1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.1694 0.5000 0.9806 1 Se Se3 4 0.0212 0.5000 0.7727 1 Se Se4 4 0.2025 0.0000 0.1517 1 ]
OQMD
502711
ErAgRu2
data_[Er4Ag4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5071] _cell_length_b [6.5071] _cell_length_c [6.5071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErAgRu2] _chemical_formula_sum '[Er4 Ag4 Ru8]' _cell_volume [275.5239] _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 Ag Ag1 4 0.0000 0.0000 0.5000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004473952
Cs2FeBF6
data_[Cs4Fe2B2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.5635] _cell_length_b [6.5635] _cell_length_c [8.7925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2FeBF6] _chemical_formula_sum '[Cs4 Fe2 B2 F12]' _cell_volume [378.7745] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 B B2 2 0.0000 0.0000 0.5000 1 F F3 8 0.1623 0.1623 0.5000 1 F F4 4 0.0000 0.0000 0.2119 1 ]
ALEX_PBE
agm001178148
NaLi4Ac
data_[Na4Li16Ac4] 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 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.6650] _cell_length_b [8.6650] _cell_length_c [8.6650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaLi4Ac] _chemical_formula_sum '[Na4 Li16 Ac4]' _cell_volume [650.5770] _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 0.2500 0.2500 0.7500 1 Li Li1 16 0.1235 0.3765 0.3765 1 Ac Ac2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003020153
Cs2BaSn2
data_[Cs4Ba2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.0250] _cell_length_b [9.0250] _cell_length_c [6.4573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cs2BaSn2] _chemical_formula_sum '[Cs4 Ba2 Sn4]' _cell_volume [525.9592] _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 0.1744 0.6744 0.5000 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.1088 0.3912 0.0000 1 ]
ALEX_PBE
agm002164993
VCrN
data_[V2Cr2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [2.8595] _cell_length_b [2.8595] _cell_length_c [7.1705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [VCrN] _chemical_formula_sum '[V2 Cr2 N2]' _cell_volume [58.6310] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.5000 0.1674 1 Cr Cr1 2 0.0000 0.5000 0.5924 1 N N2 2 0.0000 0.5000 0.8646 1 ]
ALEX_PBE
agm002910020
Zr2NbAs2
data_[Zr4Nb2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0848] _cell_length_b [4.0848] _cell_length_c [11.9834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr2NbAs2] _chemical_formula_sum '[Zr4 Nb2 As4]' _cell_volume [199.9476] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.5000 0.2500 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.3993 1 ]
ALEX_PBE
agm004075115
LaMgCl2
data_[La4Mg4Cl8] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5165] _cell_length_b [7.5165] _cell_length_c [7.5165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaMgCl2] _chemical_formula_sum '[La4 Mg4 Cl8]' _cell_volume [424.6614] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.7500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 Cl Cl3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001453910
CoSbRh2Pb
data_[Co1Sb1Rh2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7306] _cell_length_b [4.7306] _cell_length_c [4.6722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoSbRh2Pb] _chemical_formula_sum '[Co1 Sb1 Rh2 Pb1]' _cell_volume [104.5557] _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 [ Co Co0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003980922
CaScAs2
data_[Ca2Sc2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2240] _cell_length_b [5.4709] _cell_length_c [7.3791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CaScAs2] _chemical_formula_sum '[Ca2 Sc2 As4]' _cell_volume [170.5239] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.5000 1 Sc Sc1 2 0.0000 0.5000 0.0000 1 As As2 4 0.0000 0.0000 0.2624 1 ]
OQMD
1140682
ZrGe2Au
data_[Zr4Ge8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7809] _cell_length_b [6.7809] _cell_length_c [6.7809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrGe2Au] _chemical_formula_sum '[Zr4 Ge8 Au4]' _cell_volume [311.7956] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003487322
Ti(InPd3)2
data_[Ti2In4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0176] _cell_length_b [7.4744] _cell_length_c [13.9165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ti(InPd3)2] _chemical_formula_sum '[Ti2 In4 Pd12]' _cell_volume [313.8805] _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 2 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.3346 1 Pd Pd2 8 0.0000 0.1880 0.1630 1 Pd Pd3 4 0.0000 0.2114 0.5000 1 ]
ALEX_PBE
agm005550504
Ac2La15Pm2
data_[Ac6La45Pm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [11.7652] _cell_length_b [11.7652] _cell_length_c [18.0300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2La15Pm2] _chemical_formula_sum '[Ac6 La45 Pm6]' _cell_volume [2161.3318] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0000 0.2965 0.0000 1 La La1 18 0.0106 0.5053 0.1418 1 La La2 9 0.0000 0.5000 0.5000 1 Ac Ac3 6 0.0000 0.0000 0.3319 1 Pm Pm4 6 0.0000 0.0000 0.0918 1 ]
ALEX_PBE
agm001430992
TiCo2TcW
data_[Ti1Co2Tc1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3053] _cell_length_b [4.3053] _cell_length_c [4.5344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiCo2TcW] _chemical_formula_sum '[Ti1 Co2 Tc1 W1]' _cell_volume [84.0488] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 W W3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003337639
Ba3(ZnGe2)2
data_[Ba6Zn4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8875] _cell_length_b [4.3653] _cell_length_c [9.3897] _cell_angle_alpha [90.0000] _cell_angle_beta [110.5638] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba3(ZnGe2)2] _chemical_formula_sum '[Ba6 Zn4 Ge8]' _cell_volume [494.5841] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1084 0.5000 0.6765 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.1877 0.5000 0.3173 1 Ge Ge3 4 0.1361 0.0000 0.4140 1 Ge Ge4 4 0.2163 0.5000 0.0524 1 ]
ALEX_PBE
agm002647025
BeMo2N
data_[Be4Mo8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6113] _cell_length_b [5.6113] _cell_length_c [5.6113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BeMo2N] _chemical_formula_sum '[Be4 Mo8 N4]' _cell_volume [176.6846] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 Mo Mo1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004515744
Pr2YSn3Pt4
data_[Pr2Y1Sn3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6159] _cell_length_b [4.6159] _cell_length_c [11.1375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2YSn3Pt4] _chemical_formula_sum '[Pr2 Y1 Sn3 Pt4]' _cell_volume [237.2998] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.7801 1 Y Y1 1 0.5000 0.5000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.1243 1 Sn Sn3 1 0.0000 0.0000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3576 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
OQMD
561742
Ti2TlAu
data_[Ti8Tl4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6261] _cell_length_b [6.6261] _cell_length_c [6.6261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ti2TlAu] _chemical_formula_sum '[Ti8 Tl4 Au4]' _cell_volume [290.9242] _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 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004741079
LaTb2Pm2Nd
data_[La2Tb4Pm4Nd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.6610] _cell_length_b [18.2970] _cell_length_c [3.4376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [LaTb2Pm2Nd] _chemical_formula_sum '[La2 Tb4 Pm4 Nd2]' _cell_volume [418.9696] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2172 0.6486 0.5000 1 La La1 2 0.0000 0.0000 0.0000 1 Pm Pm2 4 0.2198 0.8127 0.0000 1 Nd Nd3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002485786
Tc3GeAu
data_[Tc3Ge1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4466] _cell_length_b [4.4466] _cell_length_c [4.4466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Tc3GeAu] _chemical_formula_sum '[Tc3 Ge1 Au1]' _cell_volume [87.9193] _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 [ Tc Tc0 3 0.0000 0.0000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-651944
Nb3Ge2
data_[Nb3Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.7023] _cell_length_b [2.7023] _cell_length_c [15.1308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Nb3Ge2] _chemical_formula_sum '[Nb3 Ge2]' _cell_volume [95.6894] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.3333 0.6667 0.3373 1 Nb Nb1 1 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.0000 0.1899 1 ]
ALEX_PBE
agm004316868
Li2WSe
data_[Li4W2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0242] _cell_length_b [4.2702] _cell_length_c [9.4617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li2WSe] _chemical_formula_sum '[Li4 W2 Se2]' _cell_volume [122.1874] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.2258 1 W W1 2 0.0000 0.5000 0.0000 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004806686
SmTm2ScIn4
data_[Sm3Tm6Sc3In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2408] _cell_length_b [5.2408] _cell_length_c [25.8388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmTm2ScIn4] _chemical_formula_sum '[Sm3 Tm6 Sc3 In12]' _cell_volume [614.6198] _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 [ Sm Sm0 3 0.0000 0.0000 0.0000 1 Tm Tm1 6 0.0000 0.0000 0.2490 1 Sc Sc2 3 -0.0000 -0.0000 0.5000 1 In In3 6 0.0000 0.0000 0.1276 1 In In4 6 0.0000 0.0000 0.3780 1 ]
ALEX_PBE
agm003121356
CrPdO2
data_[Cr2Pd2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9286] _cell_length_b [5.6735] _cell_length_c [6.4533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CrPdO2] _chemical_formula_sum '[Cr2 Pd2 O4]' _cell_volume [107.2228] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.0000 1 Pd Pd1 2 0.0000 0.5000 0.0000 1 O O2 4 0.0000 0.5000 0.3040 1 ]
ALEX_PBE
agm003007809
Ca2In2P
data_[Ca4In4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4436] _cell_length_b [7.4436] _cell_length_c [4.8831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca2In2P] _chemical_formula_sum '[Ca4 In4 P2]' _cell_volume [270.5612] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1686 0.6686 0.5000 1 In In1 4 0.1387 0.3613 0.0000 1 P P2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002829270
Fe2TeOs
data_[Fe8Te4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.4526] _cell_length_b [5.4526] _cell_length_c [10.8619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Fe2TeOs] _chemical_formula_sum '[Fe8 Te4 Os4]' _cell_volume [322.9292] _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 [ Fe Fe0 8 0.2164 0.2500 0.1250 1 Te Te1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003691904
Li(PmPb2)6
data_[Li3Pm18Pb36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.5111] _cell_length_b [15.5111] _cell_length_c [8.2428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li(PmPb2)6] _chemical_formula_sum '[Li3 Pm18 Pb36]' _cell_volume [1717.4846] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 Pm Pm1 18 0.0262 0.7702 0.3307 1 Pb Pb2 18 0.0126 0.8757 0.6828 1 Pb Pb3 18 0.0503 0.4847 0.6737 1 ]
ALEX_PBE
agm005700561
Tb5Dy3Er4
data_[Tb5Dy3Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1123] _cell_length_b [7.0632] _cell_length_c [8.6342] _cell_angle_alpha [90.0400] _cell_angle_beta [90.0558] _cell_angle_gamma [90.1294] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Tb5Dy3Er4] _chemical_formula_sum '[Tb5 Dy3 Er4]' _cell_volume [372.7566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0004 0.2494 0.5000 1 Tb Tb1 2 0.1669 0.4998 0.1660 1 Tb Tb2 1 0.5000 0.0000 0.5000 1 Dy Dy3 2 0.3336 0.7507 0.8340 1 Dy Dy4 1 0.5000 0.5000 0.5000 1 Er Er5 2 0.1662 0.9999 0.1660 1 Er Er6 2 0.3334 0.2495 0.8340 1 ]
ALEX_PBE
agm005672106
RbRhSe2
data_[Rb2Rh2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [3.9901] _cell_length_b [7.3170] _cell_length_c [7.1273] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7863] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbRhSe2] _chemical_formula_sum '[Rb2 Rh2 Se4]' _cell_volume [203.7005] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3886 0.2500 0.3946 1 Rh Rh1 2 0.2815 0.7500 0.0923 1 Se Se2 4 0.1930 0.0491 0.8402 1 ]
ALEX_SCAN
agm001699690
HfPtOF2
data_[Hf1Pt1O1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0957] _cell_length_b [4.0957] _cell_length_c [4.0417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfPtOF2] _chemical_formula_sum '[Hf1 Pt1 O1 F2]' _cell_volume [67.7973] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Pt Pt1 1 0.5000 0.5000 0.5000 1 O O2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002770133
KSe2N
data_[K3Se6N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5290] _cell_length_b [3.5290] _cell_length_c [26.1334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KSe2N] _chemical_formula_sum '[K3 Se6 N3]' _cell_volume [281.8534] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Se Se1 6 0.0000 0.0000 0.8822 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm006087021
Mn(NbRh2)3
data_[Mn2Nb6Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.5196] _cell_length_b [4.4853] _cell_length_c [9.6210] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2074] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Mn(NbRh2)3] _chemical_formula_sum '[Mn2 Nb6 Rh12]' _cell_volume [304.5193] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.3928 0.7500 0.4368 1 Nb Nb1 2 0.1686 0.7500 0.6287 1 Nb Nb2 2 0.2020 0.2500 0.9734 1 Nb Nb3 2 0.4318 0.2500 0.7671 1 Rh Rh4 2 0.0020 0.7500 0.3290 1 Rh Rh5 2 0.0058 0.2500 0.1686 1 Rh Rh6 2 0.1973 0.7500 0.1371 1 Rh Rh7 2 0.2157 0.2500 0.4750 1 Rh Rh8 2 0.3913 0.7500 0.9255 1 Rh Rh9 2 0.4046 0.2500 0.2766 1 ]
ALEX_PBE
agm001186213
TiFe4Pb
data_[Ti4Fe16Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9464] _cell_length_b [6.9464] _cell_length_c [6.9464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiFe4Pb] _chemical_formula_sum '[Ti4 Fe16 Pb4]' _cell_volume [335.1764] _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 4 0.2500 0.2500 0.7500 1 Fe Fe1 16 0.1242 0.1242 0.3758 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002018447
BaTcBSe
data_[Ba1Tc1B1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7227] _cell_length_b [4.8559] _cell_length_c [5.5005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaTcBSe] _chemical_formula_sum '[Ba1 Tc1 B1 Se1]' _cell_volume [99.4336] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.5000 0.3361 1 Tc Tc1 1 0.5000 0.0000 0.7455 1 B B2 1 0.0000 0.0000 0.6046 1 Se Se3 1 0.5000 0.5000 0.8468 1 ]
ALEX_PBE
agm003726211
Ag3SbPb
data_[Ag6Sb2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.9213] _cell_length_b [6.1743] _cell_length_c [7.6066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Ag3SbPb] _chemical_formula_sum '[Ag6 Sb2 Pb2]' _cell_volume [231.1330] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.2761 0.2449 1 Ag Ag1 2 0.0000 0.0000 0.5647 1 Sb Sb2 2 0.0000 0.0000 0.9337 1 Pb Pb3 2 0.0000 0.5000 0.6637 1 ]
OQMD
1533233
Ce(PmBi)2
data_[Ce1Pm2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9286] _cell_length_b [4.9286] _cell_length_c [8.4497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ce(PmBi)2] _chemical_formula_sum '[Ce1 Pm2 Bi2]' _cell_volume [177.7559] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Pm Pm1 2 0.3333 0.6667 0.3662 1 Bi Bi2 2 0.3333 0.6667 0.7907 1 ]
ALEX_SCAN
agm004075012
La2MgCr
data_[La2Mg1Cr1] 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 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5858] _cell_length_b [3.5858] _cell_length_c [8.0078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [La2MgCr] _chemical_formula_sum '[La2 Mg1 Cr1]' _cell_volume [102.9639] _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 0.9603 1 La La1 1 0.5000 0.5000 0.2590 1 Mg Mg2 1 0.0000 0.0000 0.5483 1 Cr Cr3 1 0.5000 0.5000 0.7324 1 ]
OQMD
1732586
CdMoAs2
data_[Cd4Mo4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9863] _cell_length_b [5.9863] _cell_length_c [11.7014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CdMoAs2] _chemical_formula_sum '[Cd4 Mo4 As8]' _cell_volume [419.3240] _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 [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Mo Mo1 4 0.0000 0.0000 0.5000 1 As As2 8 0.2104 0.2500 0.6250 1 ]
ALEX_PBE
agm003764624
Tb6YSc
data_[Tb6Y1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9914] _cell_length_b [4.9914] _cell_length_c [9.9485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb6YSc] _chemical_formula_sum '[Tb6 Y1 Sc1]' _cell_volume [247.8534] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.2558 1 Tb Tb1 1 0.5000 0.5000 0.0000 1 Tb Tb2 1 0.5000 0.5000 0.5000 1 Y Y3 1 0.0000 0.0000 0.0000 1 Sc Sc4 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001465318
RbSrY2Pt
data_[Rb1Sr1Y2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6599] _cell_length_b [5.6599] _cell_length_c [5.7426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbSrY2Pt] _chemical_formula_sum '[Rb1 Sr1 Y2 Pt1]' _cell_volume [183.9636] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Sr Sr1 1 0.0000 0.0000 0.0000 1 Y Y2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1621356
LaEu(Al2Ni)2
data_[La2Eu2Al8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.0774] _cell_length_b [4.1291] _cell_length_c [10.6790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LaEu(Al2Ni)2] _chemical_formula_sum '[La2 Eu2 Al8 Ni4]' _cell_volume [312.0735] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.5000 0.0000 0.5484 1 Eu Eu1 2 0.0000 0.0000 0.4515 1 Al Al2 4 0.1916 0.0000 0.1728 1 Al Al3 4 0.3064 0.0000 0.8284 1 Ni Ni4 2 0.0000 0.0000 0.7170 1 Ni Ni5 2 0.5000 0.0000 0.2807 1 ]
ALEX_PBE
agm004651723
Pm6Nd3Dy2Mg
data_[Pm12Nd6Dy4Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2701] _cell_length_b [10.8779] _cell_length_c [11.8978] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2075] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm6Nd3Dy2Mg] _chemical_formula_sum '[Pm12 Nd6 Dy4 Mg2]' _cell_volume [798.6622] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.2459 0.1659 0.2443 1 Pm Pm1 4 0.2486 0.5000 0.2458 1 Nd Nd2 4 0.0000 0.1668 0.5000 1 Nd Nd3 2 0.0000 0.5000 0.5000 1 Dy Dy4 4 0.0000 0.3335 0.0000 1 Mg Mg5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004840856
Er2ScTaN4
data_[Er2Sc1Ta1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.6493] _cell_length_b [3.2582] _cell_length_c [5.6865] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1277] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Er2ScTaN4] _chemical_formula_sum '[Er2 Sc1 Ta1 N4]' _cell_volume [98.8909] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.5000 0.0000 1 Er Er1 1 0.5000 0.0000 0.0000 1 Sc Sc2 1 0.5000 0.5000 0.5000 1 Ta Ta3 1 0.0000 0.0000 0.5000 1 N N4 2 0.2368 0.5000 0.7277 1 N N5 2 0.2475 0.0000 0.2706 1 ]
ALEX_PBE
agm004033006
TlSb2Br
data_[Tl3Sb6Br3] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5254] _cell_length_b [3.5254] _cell_length_c [31.2181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlSb2Br] _chemical_formula_sum '[Tl3 Sb6 Br3]' _cell_volume [336.0193] _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 3 -0.0000 -0.0000 0.5000 1 Sb Sb1 6 0.0000 0.0000 0.2528 1 Br Br2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005661979
V2ReW6
data_[V4Re2W12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3312] _cell_length_b [4.5321] _cell_length_c [5.4120] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2813] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V2ReW6] _chemical_formula_sum '[V4 Re2 W12]' _cell_volume [297.5976] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0986 0.0000 0.9743 1 Re Re1 2 0.0000 0.0000 0.5000 1 W W2 4 0.0034 0.5000 0.2442 1 W W3 4 0.1996 0.5000 0.6388 1 W W4 4 0.2074 0.5000 0.1506 1 ]
ALEX_PBE
agm006081718
Pm5YTm6
data_[Pm10Y2Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0604] _cell_length_b [9.9814] _cell_length_c [15.1787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pm5YTm6] _chemical_formula_sum '[Pm10 Y2 Tm12]' _cell_volume [766.6793] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.3329 1 Pm Pm1 4 0.0000 0.5000 0.3341 1 Pm Pm2 2 0.0000 0.5000 0.0000 1 Y Y3 2 0.0000 0.0000 0.0000 1 Tm Tm4 8 0.0000 0.2499 0.1666 1 Tm Tm5 4 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm004578425
Rb2Hf(SbS3)2
data_[Rb4Hf2Sb4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8783] _cell_length_b [7.2892] _cell_length_c [8.4472] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6648] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Hf(SbS3)2] _chemical_formula_sum '[Rb4 Hf2 Sb4 S12]' _cell_volume [638.2323] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1876 0.5000 0.1102 1 Hf Hf1 2 0.0000 0.5000 0.5000 1 Sb Sb2 4 0.0954 0.0000 0.2367 1 S S3 8 0.0446 0.2614 0.7399 1 S S4 4 0.2329 0.5000 0.5059 1 ]
ALEX_PBE
agm004993360
BaNaCdO2
data_[Ba2Na2Cd2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.3892] _cell_length_b [4.9885] _cell_length_c [6.7744] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8513] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [BaNaCdO2] _chemical_formula_sum '[Ba2 Na2 Cd2 O4]' _cell_volume [213.3456] _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 0.3228 0.7500 1 Na Na1 2 0.5000 0.4843 0.2500 1 Cd Cd2 2 0.5000 0.0000 0.0000 1 O O3 4 0.2547 0.3369 0.4663 1 ]
ALEX_PBE
agm001079662
Cs2K4Ge
data_[Cs4K8Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.7604] _cell_length_b [6.7604] _cell_length_c [22.9854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2K4Ge] _chemical_formula_sum '[Cs4 K8 Ge2]' _cell_volume [1050.4985] _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 0.0000 0.3466 1 K K1 4 0.0000 0.0000 0.1429 1 K K2 4 0.0000 0.5000 0.0000 1 Ge Ge3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005072967
ThMgCdHg6
data_[Th4Mg4Cd4Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.2661] _cell_length_b [10.4899] _cell_length_c [15.3828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [ThMgCdHg6] _chemical_formula_sum '[Th4 Mg4 Cd4 Hg24]' _cell_volume [1011.1304] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.2500 0.2063 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Hg Hg3 16 0.2428 0.0091 0.8512 1 Hg Hg4 4 0.0000 0.2500 0.4201 1 Hg Hg5 4 0.0000 0.2500 0.9920 1 ]
ALEX_PBE
agm001313955
HoPuMgRu
data_[Ho4Pu4Mg4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0598] _cell_length_b [7.0598] _cell_length_c [7.0598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoPuMgRu] _chemical_formula_sum '[Ho4 Pu4 Mg4 Ru4]' _cell_volume [351.8587] _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 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
OQMD
1064942
NaLiNO
data_[Na4Li4N4O4] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.5917] _cell_length_b [4.9575] _cell_length_c [5.1020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [NaLiNO] _chemical_formula_sum '[Na4 Li4 N4 O4]' _cell_volume [166.7234] _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 0.3536 0.0704 0.2500 1 Li Li1 4 0.0670 0.7500 0.0000 1 N N2 4 0.2859 0.5872 0.2500 1 O O3 4 0.1093 0.0732 0.7500 1 ]
ALEX_PBE
agm002359917
Yb3Zn2Cd
data_[Yb3Zn2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6669] _cell_length_b [3.6669] _cell_length_c [10.9713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Yb3Zn2Cd] _chemical_formula_sum '[Yb3 Zn2 Cd1]' _cell_volume [147.5251] _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 [ Yb Yb0 2 0.5000 0.5000 0.3203 1 Yb Yb1 1 0.5000 0.5000 0.0000 1 Zn Zn2 2 0.0000 0.0000 0.1603 1 Cd Cd3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003367129
Ac4Cu5Ni2
data_[Ac4Cu5Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3045] _cell_length_b [4.1798] _cell_length_c [8.4686] _cell_angle_alpha [90.0000] _cell_angle_beta [93.1589] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4Cu5Ni2] _chemical_formula_sum '[Ac4 Cu5 Ni2]' _cell_volume [258.1622] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2496 0.5000 0.3679 1 Ac Ac1 2 0.2684 0.5000 0.8547 1 Cu Cu2 2 0.0985 0.0000 0.6207 1 Cu Cu3 2 0.3832 0.0000 0.1131 1 Cu Cu4 1 0.0000 0.0000 0.0000 1 Ni Ni5 2 0.4364 0.0000 0.6283 1 ]
ALEX_PBE
agm001375410
NbFeRhAu
data_[Nb4Fe4Rh4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2697] _cell_length_b [6.2697] _cell_length_c [6.2697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbFeRhAu] _chemical_formula_sum '[Nb4 Fe4 Rh4 Au4]' _cell_volume [246.4581] _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 [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002842330
KSbBr2
data_[K4Sb4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0336] _cell_length_b [6.0336] _cell_length_c [18.3979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KSbBr2] _chemical_formula_sum '[K4 Sb4 Br8]' _cell_volume [669.7716] _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 Sb Sb1 4 0.0000 0.0000 0.0000 1 Br Br2 8 0.1862 0.2500 0.1250 1 ]
ALEX_PBE
agm003297509
Ce4Sb
data_[Ce8Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8934] _cell_length_b [5.5408] _cell_length_c [8.0717] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0552] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ce4Sb] _chemical_formula_sum '[Ce8 Sb2]' _cell_volume [305.2600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0990 0.6991 0.4573 1 Ce Ce1 4 0.2265 0.1848 0.7544 1 Sb Sb2 2 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm003642097
Sm4HoCd5
data_[Sm4Ho1Cd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7930] _cell_length_b [3.7930] _cell_length_c [19.0227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm4HoCd5] _chemical_formula_sum '[Sm4 Ho1 Cd5]' _cell_volume [273.6829] _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 2 0.0000 0.0000 0.1971 1 Sm Sm1 2 0.0000 0.0000 0.3990 1 Ho Ho2 1 0.0000 0.0000 0.0000 1 Cd Cd3 2 0.5000 0.5000 0.0943 1 Cd Cd4 2 0.5000 0.5000 0.2984 1 Cd Cd5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005454731
ZrCr4Pb
data_[Zr4Cr16Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1321] _cell_length_b [7.1321] _cell_length_c [7.1321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrCr4Pb] _chemical_formula_sum '[Zr4 Cr16 Pb4]' _cell_volume [362.7873] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Cr Cr1 16 0.1242 0.1242 0.6242 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003669344
PmTm7Pb4
data_[Pm2Tm14Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8030] _cell_length_b [5.6735] _cell_length_c [11.4726] _cell_angle_alpha [90.0000] _cell_angle_beta [119.8894] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmTm7Pb4] _chemical_formula_sum '[Pm2 Tm14 Pb8]' _cell_volume [722.5030] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0384 0.0000 0.3762 1 Tm Tm2 4 0.1550 0.5000 0.5687 1 Tm Tm3 4 0.2160 0.0000 0.8981 1 Tm Tm4 2 0.0000 0.5000 0.0000 1 Pb Pb5 4 0.0923 0.5000 0.7892 1 Pb Pb6 4 0.2074 0.5000 0.3215 1 ]
ALEX_SCAN
agm002432237
Sr3MoC
data_[Sr3Mo1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3502] _cell_length_b [5.3502] _cell_length_c [5.3502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sr3MoC] _chemical_formula_sum '[Sr3 Mo1 C1]' _cell_volume [153.1482] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.5000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001340207
PrTlCuAg
data_[Pr4Tl4Cu4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0780] _cell_length_b [7.0780] _cell_length_c [7.0780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrTlCuAg] _chemical_formula_sum '[Pr4 Tl4 Cu4 Ag4]' _cell_volume [354.6000] _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 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005073425
BaMgGaAg6
data_[Ba4Mg4Ga4Ag24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.3569] _cell_length_b [10.0285] _cell_length_c [11.2224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [BaMgGaAg6] _chemical_formula_sum '[Ba4 Mg4 Ga4 Ag24]' _cell_volume [827.9757] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.2500 0.2197 1 Mg Mg1 4 0.2500 0.2500 0.7500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Ag Ag3 16 0.1931 0.0125 0.6257 1 Ag Ag4 4 0.0000 0.2500 0.5335 1 Ag Ag5 4 0.0000 0.2500 0.9298 1 ]
ALEX_PBE
agm005060013
ZnPtPbO4
data_[Zn4Pt4Pb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.1102] _cell_length_b [6.4330] _cell_length_c [10.0965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [ZnPtPbO4] _chemical_formula_sum '[Zn4 Pt4 Pb4 O16]' _cell_volume [396.8640] _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 [ Zn Zn0 4 0.0000 0.2500 0.3397 1 Pt Pt1 4 0.2500 0.2500 0.7500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 O O3 8 0.0000 0.0376 0.7677 1 O O4 8 0.2391 0.7500 0.9539 1 ]
ALEX_PBE
agm005051368
RbInSnBr4
data_[Rb2In2Sn2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [5.8563] _cell_length_b [5.8563] _cell_length_c [17.0268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [RbInSnBr4] _chemical_formula_sum '[Rb2 In2 Sn2 Br8]' _cell_volume [583.9562] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.6319 1 In In1 2 0.0000 0.0000 0.3523 1 Sn Sn2 2 0.0000 0.0000 0.9956 1 Br Br3 4 0.0000 0.5000 0.0029 1 Br Br4 2 0.0000 0.0000 0.1833 1 Br Br5 2 0.0000 0.0000 0.8310 1 ]
ALEX_PBE
agm002868467
Ba2CuNi
data_[Ba8Cu4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.2790] _cell_length_b [8.2790] _cell_length_c [7.8390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2CuNi] _chemical_formula_sum '[Ba8 Cu4 Ni4]' _cell_volume [537.3035] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2293 0.2500 0.1250 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004908787
CsBa2InBr8
data_[Cs1Ba2In1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1444] _cell_length_b [10.0558] _cell_length_c [7.1716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3423] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CsBa2InBr8] _chemical_formula_sum '[Cs1 Ba2 In1 Br8]' _cell_volume [515.2177] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.5000 0.5000 1 Ba Ba1 2 0.5000 0.2424 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 Br Br3 4 0.1385 0.1927 0.2755 1 Br Br4 2 0.3237 0.0000 0.7274 1 Br Br5 2 0.4146 0.5000 0.7547 1 ]
OQMD
957881
SmFeRh
data_[Sm4Fe4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2173] _cell_length_b [6.2173] _cell_length_c [6.2173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmFeRh] _chemical_formula_sum '[Sm4 Fe4 Rh4]' _cell_volume [240.3307] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm002180822
Sn2Rh
data_[Sn8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3096] _cell_length_b [6.3096] _cell_length_c [6.3096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sn2Rh] _chemical_formula_sum '[Sn8 Rh4]' _cell_volume [251.1951] _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 [ Sn Sn0 8 0.2500 0.2500 0.2500 1 Rh Rh1 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001262555
YHfSc
data_[Y1Hf1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3062] _cell_length_b [3.3062] _cell_length_c [8.1690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [YHfSc] _chemical_formula_sum '[Y1 Hf1 Sc1]' _cell_volume [77.3315] _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 0.0118 1 Hf Hf1 1 0.6667 0.3333 0.3414 1 Sc Sc2 1 0.3333 0.6667 0.6468 1 ]
ALEX_SCAN
agm002636915
LaAsAu2
data_[La4As4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0139] _cell_length_b [7.0139] _cell_length_c [7.0139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaAsAu2] _chemical_formula_sum '[La4 As4 Au8]' _cell_volume [345.0493] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003840824
SiHg2Te
data_[Si1Hg2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.0543] _cell_length_b [3.9365] _cell_length_c [9.0705] _cell_angle_alpha [90.0000] _cell_angle_beta [95.2025] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [SiHg2Te] _chemical_formula_sum '[Si1 Hg2 Te1]' _cell_volume [108.6059] _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 [ Si Si0 1 0.0429 0.0000 0.4961 1 Hg Hg1 1 0.0327 0.5000 0.7261 1 Hg Hg2 1 0.9386 0.0000 0.9866 1 Te Te3 1 0.9858 0.5000 0.2911 1 ]