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8.78k
ALEX_PBE
agm006105884
HoPd6Au5
data_[Ho2Pd12Au10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2491] _cell_length_b [7.7435] _cell_length_c [12.5224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [HoPd6Au5] _chemical_formula_sum '[Ho2 Pd12 Au10]' _cell_volume [412.0238] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Pd Pd1 8 0.0000 0.2525 0.1675 1 Pd Pd2 4 0.0000 0.2443 0.5000 1 Au Au3 4 0.0000 0.0000 0.3316 1 Au Au4 4 0.0000 0.5000 0.3346 1 Au Au5 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003221878
Zr5Hg4
data_[Zr10Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.6439] _cell_length_b [8.6439] _cell_length_c [5.8451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Zr5Hg4] _chemical_formula_sum '[Zr10 Hg8]' _cell_volume [378.2166] _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 6 0.0000 0.3067 0.2500 1 Zr Zr1 4 0.3333 0.6667 0.0000 1 Hg Hg2 6 0.0000 0.3627 0.7500 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
OQMD
1554531
NdGdH4
data_[Nd1Gd1H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Gd 1.2000 1.8000 1.0750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7783] _cell_length_b [3.7783] _cell_length_c [5.3643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdGdH4] _chemical_formula_sum '[Nd1 Gd1 H4]' _cell_volume [76.5796] _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 0.0000 1 Gd Gd1 1 0.5000 0.5000 0.5000 1 H H2 4 0.0000 0.5000 0.2609 1 ]
ALEX_PBE
agm004049141
SiTcTe2
data_[Si2Tc2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.3143] _cell_length_b [5.2892] _cell_length_c [9.7983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SiTcTe2] _chemical_formula_sum '[Si2 Tc2 Te4]' _cell_volume [171.7609] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.0000 1 Si Si1 2 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.5000 0.2209 1 ]
ALEX_PBE
agm006172462
Na8B13C3
data_[Na16B26C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [17.4610] _cell_length_b [5.1123] _cell_length_c [5.8808] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6998] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Na8B13C3] _chemical_formula_sum '[Na16 B26 C6]' _cell_volume [517.4491] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1239 0.8752 0.3117 1 Na Na1 4 0.1239 0.3739 0.5622 1 Na Na2 4 0.1240 0.8754 0.8122 1 Na Na3 4 0.1255 0.3758 0.0625 1 B B4 4 0.0000 0.5295 0.2372 1 B B5 4 0.2497 0.0395 0.1247 1 B B6 4 0.2498 0.2107 0.3750 1 B B7 4 0.2499 0.5397 0.3748 1 B B8 4 0.2500 0.7106 0.1251 1 B B9 2 0.0000 0.0379 0.0000 1 B B10 2 0.0000 0.0555 0.5000 1 B B11 2 0.0000 0.7154 0.5000 1 C C12 4 0.0000 0.2111 0.2444 1 C C13 2 0.0000 0.7083 0.0000 1 ]
ALEX_PBE
agm003883251
InAs3
data_[In1As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7947] _cell_length_b [4.7947] _cell_length_c [3.6354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InAs3] _chemical_formula_sum '[In1 As3]' _cell_volume [83.5744] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.5000 1 As As1 2 0.0000 0.5000 0.0000 1 As As2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004316739
La2MoRu
data_[La2Mo1Ru1] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.5689] _cell_length_b [4.0867] _cell_length_c [7.0395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [La2MoRu] _chemical_formula_sum '[La2 Mo1 Ru1]' _cell_volume [102.6708] _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 0.9133 1 La La1 1 0.5000 0.5000 0.3356 1 Mo Mo2 1 0.0000 0.0000 0.5691 1 Ru Ru3 1 0.5000 0.5000 0.6821 1 ]
ALEX_PBE
agm001370477
ErThZnRh
data_[Er4Th4Zn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1039] _cell_length_b [7.1039] _cell_length_c [7.1039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErThZnRh] _chemical_formula_sum '[Er4 Th4 Zn4 Rh4]' _cell_volume [358.5086] _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 0.5000 1 Th Th1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
JARVIS-DFT
JVASP-155715
Zr(AlAu)2
data_[Zr2Al4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9872] _cell_length_b [3.9872] _cell_length_c [11.7098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr(AlAu)2] _chemical_formula_sum '[Zr2 Al4 Au4]' _cell_volume [186.1587] _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 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.5000 0.2500 1 Au Au2 4 0.0000 0.0000 0.3864 1 ]
ALEX_PBE
agm006039669
H4S3N
data_[H8S6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.6815] _cell_length_b [7.0525] _cell_length_c [5.6918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [H4S3N] _chemical_formula_sum '[H8 S6 N2]' _cell_volume [268.2034] _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 [ H H0 4 0.0000 0.3801 0.1648 1 H H1 4 0.1245 0.5000 0.9522 1 S S2 4 0.0000 0.2408 0.5575 1 S S3 2 0.0000 0.0000 0.7430 1 N N4 2 0.0000 0.5000 0.0590 1 ]
ALEX_PBE
agm004628454
Cs3Y2ThSe6
data_[Cs6Y4Th2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4144] _cell_length_b [12.8430] _cell_length_c [8.7815] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3499] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Y2ThSe6] _chemical_formula_sum '[Cs6 Y4 Th2 Se12]' _cell_volume [802.3890] _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 0.1667 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Y Y2 4 0.0000 0.3333 0.0000 1 Th Th3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2307 0.1679 0.1886 1 Se Se5 4 0.2272 0.5000 0.1886 1 ]
OQMD
457544
Ho2VAg
data_[Ho8V4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1230] _cell_length_b [7.1230] _cell_length_c [7.1230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ho2VAg] _chemical_formula_sum '[Ho8 V4 Ag4]' _cell_volume [361.4003] _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 8 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004572880
Rb2Li2HgF6
data_[Rb4Li4Hg2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6144] _cell_length_b [6.1291] _cell_length_c [6.6652] _cell_angle_alpha [90.0000] _cell_angle_beta [116.6181] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Li2HgF6] _chemical_formula_sum '[Rb4 Li4 Hg2 F12]' _cell_volume [387.6639] _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 0.2099 0.5000 0.6717 1 Li Li1 4 0.0669 0.0000 0.7568 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 F F3 8 0.0370 0.2450 0.2847 1 F F4 4 0.2453 0.5000 0.1328 1 ]
ALEX_PBE
agm004986346
LiCaPa2O6
data_[Li1Ca1Pa2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.1146] _cell_length_b [5.1146] _cell_length_c [5.6225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiCaPa2O6] _chemical_formula_sum '[Li1 Ca1 Pa2 O6]' _cell_volume [147.0787] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5824 1 Ca Ca1 1 0.5000 0.5000 0.5404 1 Pa Pa2 2 0.0000 0.5000 0.9774 1 O O3 4 0.2457 0.2457 0.7613 1 O O4 1 0.0000 0.0000 0.1792 1 O O5 1 0.5000 0.5000 0.1448 1 ]
JARVIS-DFT
JVASP-132171
MgP
data_[Mg1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.8885] _cell_length_b [3.8885] _cell_length_c [2.8464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MgP] _chemical_formula_sum '[Mg1 P1]' _cell_volume [37.2723] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.6667 0.3333 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003818188
TlCd2Br
data_[Tl4Cd8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5763] _cell_length_b [7.5763] _cell_length_c [7.5763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlCd2Br] _chemical_formula_sum '[Tl4 Cd8 Br4]' _cell_volume [434.8789] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.5000 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Br Br3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003910988
LiSbAu
data_[Li2Sb2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2485] _cell_length_b [3.2485] _cell_length_c [11.1508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LiSbAu] _chemical_formula_sum '[Li2 Sb2 Au2]' _cell_volume [117.6721] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.6476 1 Sb Sb1 2 0.0000 0.0000 0.3269 1 Au Au2 2 0.0000 0.0000 0.0255 1 ]
ALEX_PBE
agm001157655
NdUN2
data_[Nd1U1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0278] _cell_length_b [3.0278] _cell_length_c [6.1336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdUN2] _chemical_formula_sum '[Nd1 U1 N2]' _cell_volume [56.2323] _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 0.5000 0.5000 0.5000 1 U U1 1 0.5000 0.5000 0.0000 1 N N2 2 0.0000 0.0000 0.2277 1 ]
ALEX_PBE
agm003504822
V(CoPt3)2
data_[V2Co4Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6057] _cell_length_b [3.8663] _cell_length_c [8.2119] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1208] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V(CoPt3)2] _chemical_formula_sum '[V2 Co4 Pt12]' _cell_volume [259.6803] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.1633 0.5000 0.2203 1 Pt Pt2 4 0.0009 0.0000 0.6822 1 Pt Pt3 4 0.1641 0.5000 0.8976 1 Pt Pt4 4 0.1671 0.5000 0.5557 1 ]
ALEX_PBE
agm001530912
TaGeAu2Cl
data_[Ta1Ge1Au2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7520] _cell_length_b [4.7520] _cell_length_c [4.8390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaGeAu2Cl] _chemical_formula_sum '[Ta1 Ge1 Au2 Cl1]' _cell_volume [109.2727] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.5000 1 Au Au2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003324860
Ba7(TlPd)2
data_[Ba14Tl4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.2194] _cell_length_b [12.8688] _cell_length_c [8.1481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ba7(TlPd)2] _chemical_formula_sum '[Ba14 Tl4 Pd4]' _cell_volume [966.7136] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2419 1 Ba Ba1 4 0.0000 0.5000 0.2528 1 Ba Ba2 2 0.0000 0.0000 0.5000 1 Tl Tl3 4 0.1674 0.0000 0.0000 1 Pd Pd4 4 0.0000 0.2943 0.5000 1 ]
ALEX_PBE
agm006002349
La4SmDy10
data_[La8Sm2Dy20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.7750] _cell_length_b [9.7750] _cell_length_c [10.7571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [La4SmDy10] _chemical_formula_sum '[La8 Sm2 Dy20]' _cell_volume [1027.8345] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0640 0.3341 0.0000 1 Sm Sm1 2 0.0000 0.0000 0.0000 1 Dy Dy2 16 0.1150 0.2084 0.3406 1 Dy Dy3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004886497
LiTiV2O8
data_[Li2Ti2V4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.7081] _cell_length_b [6.7081] _cell_length_c [6.0877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LiTiV2O8] _chemical_formula_sum '[Li2 Ti2 V4 O16]' _cell_volume [273.9356] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Ti Ti1 2 0.0000 0.5000 0.7500 1 V V2 2 0.0000 0.0000 0.5000 1 V V3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.2144 0.6601 1 O O5 8 0.0000 0.3061 0.0600 1 ]
OQMD
539621
LaCuW2
data_[La4Cu4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5260] _cell_length_b [6.5260] _cell_length_c [6.5260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaCuW2] _chemical_formula_sum '[La4 Cu4 W8]' _cell_volume [277.9322] _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 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 W W2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006077681
Ni3Ir4W
data_[Ni6Ir8W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8412] _cell_length_b [3.8412] _cell_length_c [14.6106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ni3Ir4W] _chemical_formula_sum '[Ni6 Ir8 W2]' _cell_volume [215.5713] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.0000 0.2552 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 Ir Ir2 8 0.0000 0.5000 0.1264 1 W W3 2 0.0000 0.0000 0.0000 1 ]
OQMD
508071
LaEu2Tc
data_[La4Eu8Tc4] 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 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3804] _cell_length_b [7.3804] _cell_length_c [7.3804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaEu2Tc] _chemical_formula_sum '[La4 Eu8 Tc4]' _cell_volume [402.0100] _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 Eu Eu1 8 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005637425
Nd2Dy6Th
data_[Nd2Dy6Th1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [9.7968] _cell_length_b [9.7968] _cell_length_c [3.4994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Nd2Dy6Th] _chemical_formula_sum '[Nd2 Dy6 Th1]' _cell_volume [290.8622] _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 2 0.3333 0.6667 0.0000 1 Dy Dy1 6 0.0000 0.3307 0.5000 1 Th Th2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004963871
CaTl2RuO6
data_[Ca1Tl2Ru1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2153] _cell_length_b [6.2153] _cell_length_c [5.8939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CaTl2RuO6] _chemical_formula_sum '[Ca1 Tl2 Ru1 O6]' _cell_volume [197.1735] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.3333 0.6667 0.0010 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1435 0.2869 0.1928 1 ]
ALEX_PBE
agm004315053
ScSbP2
data_[Sc2Sb2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7623] _cell_length_b [5.1653] _cell_length_c [7.9304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ScSbP2] _chemical_formula_sum '[Sc2 Sb2 P4]' _cell_volume [154.1136] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.0000 0.5000 1 P P2 4 0.0000 0.5000 0.2394 1 ]
ALEX_SCAN
agm003212236
MgAg2
data_[Mg4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7450] _cell_length_b [4.1639] _cell_length_c [8.6253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MgAg2] _chemical_formula_sum '[Mg4 Ag8]' _cell_volume [206.3324] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.1471 0.7500 0.0929 1 Ag Ag1 4 0.1056 0.7500 0.7549 1 Ag Ag2 4 0.1402 0.7500 0.4208 1 ]
ALEX_PBE
agm001289799
CePuMgGe
data_[Ce4Pu4Mg4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3362] _cell_length_b [7.3362] _cell_length_c [7.3362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePuMgGe] _chemical_formula_sum '[Ce4 Pu4 Mg4 Ge4]' _cell_volume [394.8275] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1534536
Th3AlMo6
data_[Th6Al2Mo12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.7665] _cell_length_b [6.7665] _cell_length_c [11.0692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th3AlMo6] _chemical_formula_sum '[Th6 Al2 Mo12]' _cell_volume [506.8151] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.5000 0.2500 1 Th Th1 2 0.0000 0.0000 0.5000 1 Al Al2 2 0.0000 0.0000 0.0000 1 Mo Mo3 8 0.0000 0.3374 0.0000 1 Mo Mo4 4 0.0000 0.0000 0.2148 1 ]
ALEX_PBE
agm005656187
Ba5(GaSb3)2
data_[Ba10Ga4Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [13.6073] _cell_length_b [15.3798] _cell_length_c [4.7519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ba5(GaSb3)2] _chemical_formula_sum '[Ba10 Ga4 Sb12]' _cell_volume [994.4703] _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 0.0911 0.7465 0.5000 1 Ba Ba1 4 0.1711 0.4807 0.5000 1 Ba Ba2 2 0.0000 0.0000 0.5000 1 Ga Ga3 4 0.1776 0.2930 0.0000 1 Sb Sb4 4 0.0066 0.5938 0.0000 1 Sb Sb5 4 0.1597 0.1938 0.5000 1 Sb Sb6 4 0.1601 0.9023 0.0000 1 ]
OQMD
898964
ReOsPd
data_[Re4Os4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9156] _cell_length_b [5.9156] _cell_length_c [5.9156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ReOsPd] _chemical_formula_sum '[Re4 Os4 Pd4]' _cell_volume [207.0145] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 4 0.0000 0.0000 0.5000 1 Os Os1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001598502
TlCu2SbAs
data_[Tl1Cu2Sb1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8633] _cell_length_b [4.8633] _cell_length_c [5.6196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlCu2SbAs] _chemical_formula_sum '[Tl1 Cu2 Sb1 As1]' _cell_volume [132.9128] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 As As3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003440811
Li4Cd2Pd
data_[Li8Cd4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.6437] _cell_length_b [5.6437] _cell_length_c [8.0991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Li4Cd2Pd] _chemical_formula_sum '[Li8 Cd4 Pd2]' _cell_volume [257.9717] _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 8 0.2090 0.2090 0.7580 1 Cd Cd1 4 0.0000 0.5000 0.0000 1 Pd Pd2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006098386
Pr(Nd5Ho3)2
data_[Pr1Nd10Ho6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [9.8725] _cell_length_b [9.8725] _cell_length_c [6.9325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Pr(Nd5Ho3)2] _chemical_formula_sum '[Pr1 Nd10 Ho6]' _cell_volume [585.1587] _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 1 0.0000 0.0000 0.5000 1 Nd Nd1 6 0.0000 0.2779 0.8197 1 Nd Nd2 2 0.3333 0.6667 0.5000 1 Nd Nd3 2 0.3333 0.6667 0.0000 1 Ho Ho4 6 0.0000 0.3702 0.3112 1 ]
ALEX_PBE
agm002603954
Ca3NbSi
data_[Ca3Nb1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4458] _cell_length_b [5.4458] _cell_length_c [5.4458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3NbSi] _chemical_formula_sum '[Ca3 Nb1 Si1]' _cell_volume [161.5049] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.5000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 ]
OQMD
1432297
Rb2TlCoCl6
data_[Rb8Tl4Co4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.3718] _cell_length_b [10.3718] _cell_length_c [10.3718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2TlCoCl6] _chemical_formula_sum '[Rb8 Tl4 Co4 Cl24]' _cell_volume [1115.7395] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.0000 0.0000 0.0000 1 Cl Cl3 24 0.0000 0.0000 0.2190 1 ]
ALEX_PBE
agm004770570
Cs2HoReN4
data_[Cs16Ho8Re8N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ho 1.2300 1.7500 1.0410 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.8652] _cell_length_b [13.2409] _cell_length_c [23.9249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2HoReN4] _chemical_formula_sum '[Cs16 Ho8 Re8 N32]' _cell_volume [1858.0163] _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 [ Cs Cs0 16 0.0000 0.0000 0.1779 1 Ho Ho1 8 0.0000 0.0000 0.0000 1 Re Re2 8 0.0000 0.0000 0.5000 1 N N3 32 0.0453 0.1732 0.7097 1 ]
ALEX_PBE
agm005804802
Dy4CdOs
data_[Dy64Cd16Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.6237] _cell_length_b [13.6237] _cell_length_c [13.6237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Dy4CdOs] _chemical_formula_sum '[Dy64 Cd16 Os16]' _cell_volume [2528.6096] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 24 0.0000 0.0000 0.1908 1 Dy Dy1 24 0.0590 0.2500 0.2500 1 Dy Dy2 16 0.1539 0.1539 0.6539 1 Cd Cd3 16 0.0803 0.0803 0.4197 1 Os Os4 16 0.1387 0.1387 0.8613 1 ]
ALEX_PBE
agm003996131
Mg2CuSi
data_[Mg4Cu2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1014] _cell_length_b [3.2947] _cell_length_c [10.0618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Mg2CuSi] _chemical_formula_sum '[Mg4 Cu2 Si2]' _cell_volume [135.9630] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.7137 1 Mg Mg1 2 0.5000 0.0000 0.0340 1 Cu Cu2 2 0.0000 0.0000 0.4388 1 Si Si3 2 0.5000 0.0000 0.3103 1 ]
ALEX_SCAN
agm003831009
Cr2MoIr
data_[Cr4Mo2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.9423] _cell_length_b [4.3274] _cell_length_c [8.2571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Cr2MoIr] _chemical_formula_sum '[Cr4 Mo2 Ir2]' _cell_volume [105.1324] _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 0.0152 1 Cr Cr1 2 0.0000 0.5000 0.2345 1 Mo Mo2 2 0.0000 0.5000 0.7625 1 Ir Ir3 2 0.0000 0.0000 0.4878 1 ]
ALEX_PBE
agm001215218
UMn2Tc
data_[U1Mn2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8206] _cell_length_b [3.8206] _cell_length_c [4.1800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [UMn2Tc] _chemical_formula_sum '[U1 Mn2 Tc1]' _cell_volume [61.0144] _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 [ U U0 1 0.0000 0.0000 0.5000 1 Mn Mn1 2 0.0000 0.5000 0.0000 1 Tc Tc2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006094744
Sr8TlN4
data_[Sr16Tl2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [13.4116] _cell_length_b [13.4116] _cell_length_c [3.9325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Sr8TlN4] _chemical_formula_sum '[Sr16 Tl2 N8]' _cell_volume [707.3361] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.0421 0.3326 0.0000 1 Sr Sr1 8 0.1517 0.8059 0.5000 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 N N3 8 0.1565 0.6668 0.0000 1 ]
ALEX_PBE
agm002462902
SrCuAs3
data_[Sr1Cu1As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8691] _cell_length_b [4.8691] _cell_length_c [4.8691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrCuAs3] _chemical_formula_sum '[Sr1 Cu1 As3]' _cell_volume [115.4408] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 As As2 3 0.0000 0.0000 0.5000 1 ]
OQMD
1592730
Sn2Pt
data_[Sn16Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.3218] _cell_length_b [8.3218] _cell_length_c [8.3218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sn2Pt] _chemical_formula_sum '[Sn16 Pt8]' _cell_volume [576.3116] _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 [ Sn Sn0 16 0.1250 0.1250 0.1250 1 Pt Pt1 8 0.0000 0.0000 0.5000 1 ]
MP
mp-1202354
Yb5Zr3(Ni4As3)4
data_[Yb5Zr3Ni16As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [12.7406] _cell_length_b [12.7406] _cell_length_c [3.9032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Yb5Zr3(Ni4As3)4] _chemical_formula_sum '[Yb5 Zr3 Ni16 As12]' _cell_volume [548.6944] _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 3 0.0000 0.1818 0.5000 1 Yb Yb1 2 0.3333 0.6667 0.0000 1 Zr Zr2 3 0.0000 0.5632 0.0000 1 Ni Ni3 6 0.1213 0.4815 0.5000 1 Ni Ni4 6 0.1828 0.8076 0.0000 1 Ni Ni5 3 0.0000 0.7233 0.5000 1 Ni Ni6 1 0.0000 0.0000 0.0000 1 As As7 6 0.1722 0.6929 0.5000 1 As As8 3 0.0000 0.3539 0.0000 1 As As9 3 0.0000 0.8220 0.0000 1 ]
ALEX_PBE
agm003648066
CeMg4Tl5
data_[Ce1Mg4Tl5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6949] _cell_length_b [3.6949] _cell_length_c [18.6945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeMg4Tl5] _chemical_formula_sum '[Ce1 Mg4 Tl5]' _cell_volume [255.2246] _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 Mg Mg1 2 0.0000 0.0000 0.2090 1 Mg Mg2 2 0.0000 0.0000 0.4013 1 Tl Tl3 2 0.5000 0.5000 0.1152 1 Tl Tl4 2 0.5000 0.5000 0.3055 1 Tl Tl5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002857122
MoOsPb2
data_[Mo4Os4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.8677] _cell_length_b [7.8677] _cell_length_c [5.7228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MoOsPb2] _chemical_formula_sum '[Mo4 Os4 Pb8]' _cell_volume [354.2461] _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 [ Mo Mo0 4 0.0000 0.0000 0.5000 1 Os Os1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2271 0.7500 0.1250 1 ]
ALEX_PBE
agm004669896
Rb3Co2AgCl8
data_[Rb3Co2Ag1Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.2878] _cell_length_b [7.2878] _cell_length_c [9.2875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb3Co2AgCl8] _chemical_formula_sum '[Rb3 Co2 Ag1 Cl8]' _cell_volume [427.1988] _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 2 0.3333 0.6667 0.6354 1 Rb Rb1 1 0.0000 0.0000 0.0000 1 Co Co2 2 0.3333 0.6667 0.2165 1 Ag Ag3 1 0.0000 0.0000 0.5000 1 Cl Cl4 6 0.1678 0.3356 0.3124 1 Cl Cl5 2 0.3333 0.6667 0.9791 1 ]
ALEX_PBE
agm002638420
KB2Cl
data_[K4B8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9142] _cell_length_b [6.9142] _cell_length_c [6.9142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KB2Cl] _chemical_formula_sum '[K4 B8 Cl4]' _cell_volume [330.5355] _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 B B1 8 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1750385
NiTeCl
data_[Ni4Te4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.5684] _cell_length_b [14.9069] _cell_length_c [3.6227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [NiTeCl] _chemical_formula_sum '[Ni4 Te4 Cl4]' _cell_volume [300.7144] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0062 0.3277 0.5000 1 Te Te1 4 0.2075 0.1804 0.5000 1 Cl Cl2 4 0.2125 0.9243 0.0000 1 ]
ALEX_PBE
agm005661240
Sr2Cd3Au4
data_[Sr8Cd12Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.2845] _cell_length_b [16.5822] _cell_length_c [8.4728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Sr2Cd3Au4] _chemical_formula_sum '[Sr8 Cd12 Au16]' _cell_volume [882.9543] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.0000 0.1130 0.5840 1 Cd Cd1 8 0.2500 0.2198 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Au Au3 8 0.0000 0.1821 0.9645 1 Au Au4 8 0.2500 0.0477 0.2500 1 ]
ALEX_PBE
agm004942263
Sr2CdIn6Rh
data_[Sr8Cd4In24Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7369] _cell_length_b [10.7369] _cell_length_c [10.7369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2CdIn6Rh] _chemical_formula_sum '[Sr8 Cd4 In24 Rh4]' _cell_volume [1237.7465] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 In In2 24 0.0000 0.0000 0.2576 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005095252
KCuTeBr6
data_[K2Cu2Te2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.8658] _cell_length_b [13.2876] _cell_length_c [7.2291] _cell_angle_alpha [90.0000] _cell_angle_beta [97.2886] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [KCuTeBr6] _chemical_formula_sum '[K2 Cu2 Te2 Br12]' _cell_volume [654.1822] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.9770 0.0000 1 Cu Cu1 2 0.0000 0.3753 0.5000 1 Te Te2 2 0.0000 0.6667 0.5000 1 Br Br3 4 0.1577 0.5066 0.3139 1 Br Br4 4 0.2106 0.1817 0.2113 1 Br Br5 4 0.2189 0.8030 0.3139 1 ]
ALEX_PBE
agm005961178
Sm5Ho3Tm
data_[Sm20Ho12Tm4] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.3466] _cell_length_b [6.7088] _cell_length_c [11.5227] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2224] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sm5Ho3Tm] _chemical_formula_sum '[Sm20 Ho12 Tm4]' _cell_volume [1185.7474] _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 8 0.1103 0.4989 0.0506 1 Sm Sm1 8 0.1718 0.0887 0.8457 1 Sm Sm2 4 0.0000 0.3123 0.7500 1 Ho Ho3 8 0.2387 0.4027 0.3722 1 Ho Ho4 4 0.0000 0.0000 0.0000 1 Tm Tm5 4 0.0000 0.2371 0.2500 1 ]
ALEX_SCAN
agm003870166
Al2CdHg
data_[Al4Cd2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2634] _cell_length_b [4.2634] _cell_length_c [8.4645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Al2CdHg] _chemical_formula_sum '[Al4 Cd2 Hg2]' _cell_volume [153.8557] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.2500 1 Cd Cd2 2 0.0000 0.5000 0.7500 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003470859
Tm5AgBi2
data_[Tm20Ag4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5184] _cell_length_b [11.6936] _cell_length_c [14.5384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tm5AgBi2] _chemical_formula_sum '[Tm20 Ag4 Bi8]' _cell_volume [938.1716] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.0000 0.0701 0.5975 1 Tm Tm1 8 0.0000 0.3819 0.5537 1 Tm Tm2 4 0.0000 0.4173 0.2500 1 Ag Ag3 4 0.0000 0.2515 0.7500 1 Bi Bi4 8 0.0000 0.2077 0.1171 1 ]
OQMD
1042523
HfFe2Sn
data_[Hf2Fe4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3926] _cell_length_b [4.3926] _cell_length_c [7.6099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HfFe2Sn] _chemical_formula_sum '[Hf2 Fe4 Sn2]' _cell_volume [127.1585] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.3333 0.6667 0.5980 1 Sn Sn2 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE
agm002593158
BaScRh3
data_[Ba1Sc1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8752] _cell_length_b [4.8752] _cell_length_c [4.8752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaScRh3] _chemical_formula_sum '[Ba1 Sc1 Rh3]' _cell_volume [115.8700] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Rh Rh2 3 0.0000 0.0000 0.5000 1 ]
OQMD
1727598
Nd2HoIrO6
data_[Nd2Ho1Ir1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.6626] _cell_length_b [5.7074] _cell_length_c [5.7837] _cell_angle_alpha [90.1971] _cell_angle_beta [119.2973] _cell_angle_gamma [118.9711] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Nd2HoIrO6] _chemical_formula_sum '[Nd2 Ho1 Ir1 O6]' _cell_volume [135.3465] _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 2 0.0107 0.2496 0.2826 1 Ho Ho1 1 0.5000 0.5000 0.0000 1 Ir Ir2 1 0.5000 0.0000 0.5000 1 O O3 2 0.0201 0.7612 0.1376 1 O O4 2 0.3559 0.6759 0.6611 1 O O5 2 0.3562 0.1644 0.6808 1 ]
ALEX_PBE
agm006064841
Dy(TmTe2)3
data_[Dy2Tm6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [12.3819] _cell_length_b [4.3132] _cell_length_c [12.6833] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4421] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Dy(TmTe2)3] _chemical_formula_sum '[Dy2 Tm6 Te12]' _cell_volume [638.7444] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.4551 0.7500 0.8048 1 Tm Tm1 2 0.0679 0.7500 0.6657 1 Tm Tm2 2 0.1841 0.2500 0.0018 1 Tm Tm3 2 0.3441 0.7500 0.4195 1 Te Te4 2 0.0181 0.7500 0.8826 1 Te Te5 2 0.1074 0.7500 0.4385 1 Te Te6 2 0.2466 0.2500 0.7794 1 Te Te7 2 0.3075 0.2500 0.2496 1 Te Te8 2 0.3888 0.7500 0.0326 1 Te Te9 2 0.4169 0.2500 0.5996 1 ]
ALEX_PBE
agm003752795
NaPCl4
data_[Na2P2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [7.2358] _cell_length_b [7.2358] _cell_length_c [8.3187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [NaPCl4] _chemical_formula_sum '[Na2 P2 Cl8]' _cell_volume [435.5360] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.2500 1 P P1 2 0.0000 0.0000 0.5000 1 Cl Cl2 8 0.1917 0.1927 0.3565 1 ]
ALEX_PBE
agm005431745
Ta4AlSe
data_[Ta16Al4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7881] _cell_length_b [7.7881] _cell_length_c [7.7881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ta4AlSe] _chemical_formula_sum '[Ta16 Al4 Se4]' _cell_volume [472.3798] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 16 0.1264 0.1264 0.8736 1 Al Al1 4 0.0000 0.0000 0.5000 1 Se Se2 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002218051
KHfTe2
data_[K3Hf3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0586] _cell_length_b [4.0586] _cell_length_c [25.0147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KHfTe2] _chemical_formula_sum '[K3 Hf3 Te6]' _cell_volume [356.8444] _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 0.5000 1 Hf Hf1 3 0.0000 0.0000 0.0000 1 Te Te2 6 0.0000 0.0000 0.2655 1 ]
ALEX_PBE
agm005015889
PmScGe2Ru
data_[Pm2Sc2Ge4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0944] _cell_length_b [4.0944] _cell_length_c [11.7655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PmScGe2Ru] _chemical_formula_sum '[Pm2 Sc2 Ge4 Ru2]' _cell_volume [197.2404] _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 Sc Sc1 2 0.0000 0.5000 0.7500 1 Ge Ge2 4 0.0000 0.0000 0.3931 1 Ru Ru3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005818241
Ag2HgF2
data_[Ag4Hg2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6689] _cell_length_b [5.5600] _cell_length_c [8.2362] _cell_angle_alpha [72.0272] _cell_angle_beta [84.7225] _cell_angle_gamma [71.4294] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ag2HgF2] _chemical_formula_sum '[Ag4 Hg2 F4]' _cell_volume [192.7795] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.1286 0.2218 0.4070 1 Ag Ag1 2 0.4415 0.7565 0.2722 1 Hg Hg2 2 0.3265 0.2913 0.0631 1 F F3 2 0.0488 0.2722 0.6999 1 F F4 2 0.3904 0.7227 0.5898 1 ]
ALEX_PBE
agm003618713
PmHg2Pb
data_[Pm2Hg4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.5285] _cell_length_b [6.8218] _cell_length_c [5.7267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [PmHg2Pb] _chemical_formula_sum '[Pm2 Hg4 Pb2]' _cell_volume [215.9805] _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 0.5000 0.7038 1 Hg Hg1 4 0.0000 0.2472 0.2159 1 Pb Pb2 2 0.0000 0.0000 0.7326 1 ]
ALEX_PBE
agm003526539
Zr2TiPd8
data_[Zr4Ti2Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.3137] _cell_length_b [4.0773] _cell_length_c [6.5525] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7093] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr2TiPd8] _chemical_formula_sum '[Zr4 Ti2 Pd16]' _cell_volume [362.2051] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2182 0.0000 0.6625 1 Ti Ti1 2 0.0000 0.5000 0.0000 1 Pd Pd2 4 0.0382 0.0000 0.7310 1 Pd Pd3 4 0.0965 0.5000 0.4395 1 Pd Pd4 4 0.1399 0.0000 0.1823 1 Pd Pd5 4 0.1746 0.5000 0.9074 1 ]
ALEX_PBE
agm001604899
LaV2CuPd
data_[La1V2Cu1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6287] _cell_length_b [4.6287] _cell_length_c [4.8683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaV2CuPd] _chemical_formula_sum '[La1 V2 Cu1 Pd1]' _cell_volume [104.3045] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 V V1 2 0.0000 0.5000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1441966
CrPS3
data_[Cr4P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9336] _cell_length_b [10.2779] _cell_length_c [6.8227] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8643] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrPS3] _chemical_formula_sum '[Cr4 P4 S12]' _cell_volume [398.1840] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.3334 0.0000 1 P P1 4 0.0572 0.0000 0.1696 1 S S2 8 0.2495 0.1725 0.2299 1 S S3 4 0.2322 0.5000 0.2305 1 ]
ALEX_PBE
agm003757125
Nd4YRu
data_[Nd16Y4Ru4] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [6.1153] _cell_length_b [7.5564] _cell_length_c [16.5181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd4YRu] _chemical_formula_sum '[Nd16 Y4 Ru4]' _cell_volume [763.2898] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0000 0.2508 0.1146 1 Nd Nd1 4 0.0000 0.0000 0.3281 1 Nd Nd2 4 0.0000 0.2926 0.5000 1 Y Y3 4 0.0000 0.5000 0.3004 1 Ru Ru4 4 0.2394 0.5000 0.0000 1 ]
ALEX_PBE
agm005096280
LaH6IrPt
data_[La1H6Ir1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.9099] _cell_length_b [4.9099] _cell_length_c [4.2467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LaH6IrPt] _chemical_formula_sum '[La1 H6 Ir1 Pt1]' _cell_volume [88.6594] _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 0.6667 0.3333 0.0000 1 H H1 6 0.1751 0.3502 0.2384 1 Ir Ir2 1 0.3333 0.6667 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1054296
MnNiTeO
data_[Mn8Ni8Te8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.4315] _cell_length_b [13.1098] _cell_length_c [6.9580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [MnNiTeO] _chemical_formula_sum '[Mn8 Ni8 Te8 O8]' _cell_volume [586.6655] _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 [ Mn Mn0 8 0.0616 0.7427 0.6309 1 Ni Ni1 8 0.2461 0.5756 0.9497 1 Te Te2 8 0.0008 0.0390 0.2466 1 O O3 8 0.2374 0.7260 0.8829 1 ]
ALEX_PBE
agm001525719
KRbMo2C
data_[K1Rb1Mo2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2070] _cell_length_b [4.2070] _cell_length_c [6.1670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KRbMo2C] _chemical_formula_sum '[K1 Rb1 Mo2 C1]' _cell_volume [109.1493] _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 K K1 1 0.5000 0.5000 0.5000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005814326
CrFeP6
data_[Cr2Fe2P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.8001] _cell_length_b [6.8226] _cell_length_c [7.2101] _cell_angle_alpha [90.0000] _cell_angle_beta [93.7498] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [CrFeP6] _chemical_formula_sum '[Cr2 Fe2 P12]' _cell_volume [284.7076] _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 0.0209 0.0000 1 Fe Fe1 2 0.0000 0.0304 0.5000 1 P P2 4 0.0172 0.7973 0.7323 1 P P3 4 0.1006 0.2312 0.2684 1 P P4 4 0.1362 0.5289 0.3955 1 ]
ALEX_PBE
agm005995847
Na6MnBr8
data_[Na24Mn4Br32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.9859] _cell_length_b [11.9859] _cell_length_c [11.9859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na6MnBr8] _chemical_formula_sum '[Na24 Mn4 Br32]' _cell_volume [1721.9255] _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 24 0.0000 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Br Br2 24 0.0000 0.0000 0.2279 1 Br Br3 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005849061
Cs(HgSe)2
data_[Cs4Hg8Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.7349] _cell_length_b [7.7349] _cell_length_c [14.5195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Cs(HgSe)2] _chemical_formula_sum '[Cs4 Hg8 Se8]' _cell_volume [868.6921] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Hg Hg1 8 0.0000 0.2500 0.6250 1 Se Se2 8 0.0000 0.0000 0.2561 1 ]
ALEX_PBE
agm004747119
SmSi(TcGe)2
data_[Sm1Si1Tc2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4975] _cell_length_b [4.4975] _cell_length_c [5.5755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmSi(TcGe)2] _chemical_formula_sum '[Sm1 Si1 Tc2 Ge2]' _cell_volume [112.7795] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.5000 1 Tc Tc1 2 0.0000 0.5000 0.0000 1 Si Si2 1 0.0000 0.0000 0.0000 1 Ge Ge3 2 0.5000 0.5000 0.2692 1 ]
ALEX_PBE
agm003205224
Tl(ZnSb)2
data_[Tl4Zn8Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.6190] _cell_length_b [12.8125] _cell_length_c [6.7231] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3190] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Tl(ZnSb)2] _chemical_formula_sum '[Tl4 Zn8 Sb8]' _cell_volume [542.0462] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.4826 0.2528 0.9980 1 Zn Zn1 4 0.3730 0.1534 0.4998 1 Zn Zn2 2 0.2314 0.5000 0.2410 1 Zn Zn3 2 0.4914 0.5000 0.7610 1 Sb Sb4 4 0.0171 0.1574 0.5005 1 Sb Sb5 2 0.1574 0.5000 0.7893 1 Sb Sb6 2 0.3692 0.0000 0.2118 1 ]
ALEX_PBE
agm006091982
La5As4Se
data_[La10As8Se2] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3661] _cell_length_b [6.1674] _cell_length_c [21.8337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La5As4Se] _chemical_formula_sum '[La10 As8 Se2]' _cell_volume [587.9351] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.2000 1 La La1 4 0.0000 0.5000 0.3966 1 La La2 2 0.0000 0.5000 0.0000 1 As As3 4 0.0000 0.0000 0.1995 1 As As4 4 0.0000 0.0000 0.4012 1 Se Se5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003100791
MgRhI
data_[Mg6Rh6I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4657] _cell_length_b [4.4657] _cell_length_c [27.2110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [MgRhI] _chemical_formula_sum '[Mg6 Rh6 I6]' _cell_volume [469.9596] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.0000 0.1304 1 Mg Mg1 3 0.0000 0.0000 0.7335 1 Rh Rh2 3 0.0000 0.0000 0.4380 1 Rh Rh3 3 0.0000 0.0000 0.8309 1 I I4 3 0.0000 0.0000 0.3384 1 I I5 3 0.0000 0.0000 0.5351 1 ]
ALEX_PBE
agm002871080
MnCd2O
data_[Mn4Cd8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.3655] _cell_length_b [9.3655] _cell_length_c [3.9057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MnCd2O] _chemical_formula_sum '[Mn4 Cd8 O4]' _cell_volume [342.5786] _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 Cd Cd1 8 0.1365 0.7500 0.6250 1 O O2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005994243
La4Ru2Au
data_[La16Ru8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8.7540] _cell_length_b [14.3208] _cell_length_c [7.4046] _cell_angle_alpha [90.0000] _cell_angle_beta [125.8352] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [La4Ru2Au] _chemical_formula_sum '[La16 Ru8 Au4]' _cell_volume [752.5588] _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 0.0733 0.0398 0.7460 1 La La1 4 0.0938 0.4758 0.5904 1 La La2 4 0.3547 0.1829 0.2727 1 La La3 4 0.4858 0.2675 0.8857 1 Ru Ru4 4 0.2184 0.3419 0.9358 1 Ru Ru5 4 0.3082 0.0825 0.6382 1 Au Au6 4 0.3403 0.3721 0.4310 1 ]
ALEX_PBE
agm004789477
CaBe2SiPt4
data_[Ca3Be6Si3Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0879] _cell_length_b [4.0879] _cell_length_c [26.3281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaBe2SiPt4] _chemical_formula_sum '[Ca3 Be6 Si3 Pt12]' _cell_volume [381.0292] _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 0.0000 1 Be Be1 6 0.0000 0.0000 0.2491 1 Si Si2 3 -0.0000 -0.0000 0.5000 1 Pt Pt3 6 0.0000 0.0000 0.1350 1 Pt Pt4 6 0.0000 0.0000 0.4088 1 ]
ALEX_PBE
agm003034502
RbAlSe2
data_[Rb4Al4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [17.4851] _cell_length_b [3.9494] _cell_length_c [8.3879] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7872] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [RbAlSe2] _chemical_formula_sum '[Rb4 Al4 Se8]' _cell_volume [564.8681] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0046 0.5000 0.3481 1 Rb Rb1 2 0.2667 0.0000 0.9025 1 Al Al2 2 0.2015 0.5000 0.2762 1 Al Al3 2 0.3467 0.5000 0.5504 1 Se Se4 2 0.1292 0.0000 0.1456 1 Se Se5 2 0.2104 0.5000 0.5653 1 Se Se6 2 0.3370 0.5000 0.2542 1 Se Se7 2 0.4174 0.0000 0.6806 1 ]
ALEX_PBE
agm004796191
SmTm(CdPd2)2
data_[Sm3Tm3Cd6Pd12] 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 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7964] _cell_length_b [4.7964] _cell_length_c [23.6730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmTm(CdPd2)2] _chemical_formula_sum '[Sm3 Tm3 Cd6 Pd12]' _cell_volume [471.6501] _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 3 -0.0000 -0.0000 0.5000 1 Cd Cd2 6 0.0000 0.0000 0.2494 1 Pd Pd3 6 0.0000 0.0000 0.1266 1 Pd Pd4 6 0.0000 0.0000 0.3785 1 ]
ALEX_PBE
agm005819561
Cs2Tl16Pb
data_[Cs6Tl48Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [11.5710] _cell_length_b [11.5710] _cell_length_c [17.0752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Cs2Tl16Pb] _chemical_formula_sum '[Cs6 Tl48 Pb3]' _cell_volume [1979.8655] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.3404 1 Cs Cs1 3 0.0000 0.0000 0.6598 1 Tl Tl2 18 0.0428 0.3758 0.6661 1 Tl Tl3 9 0.1671 0.3341 0.8337 1 Tl Tl4 9 0.1679 0.3358 0.4823 1 Tl Tl5 9 0.1684 0.3369 0.1838 1 Tl Tl6 3 0.0000 0.0000 0.0992 1 Pb Pb7 3 0.0000 0.0000 0.9045 1 ]
ALEX_PBE
agm003839616
ScBeCl2
data_[Sc2Be2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0998] _cell_length_b [8.2261] _cell_length_c [3.4214] _cell_angle_alpha [90.0000] _cell_angle_beta [119.1442] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScBeCl2] _chemical_formula_sum '[Sc2 Be2 Cl4]' _cell_volume [149.9438] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Be Be1 2 0.0000 0.5000 0.0000 1 Cl Cl2 4 0.2500 0.2500 0.0000 1 ]
ALEX_SCAN
agm001547716
Sr2TaSbH
data_[Sr2Ta1Sb1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0046] _cell_length_b [6.0046] _cell_length_c [5.1525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2TaSbH] _chemical_formula_sum '[Sr2 Ta1 Sb1 H1]' _cell_volume [185.7742] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Ta Ta1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 H H3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm004137143
NiTe2As
data_[Ni1Te2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3662] _cell_length_b [3.3662] _cell_length_c [6.9555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiTe2As] _chemical_formula_sum '[Ni1 Te2 As1]' _cell_volume [78.8124] _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 [ Ni Ni0 1 0.0000 0.0000 0.5000 1 Te Te1 2 0.5000 0.5000 0.2777 1 As As2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1254776
InPdAuSe3
data_[In4Pd4Au4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7890] _cell_length_b [14.4559] _cell_length_c [9.2547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [InPdAuSe3] _chemical_formula_sum '[In4 Pd4 Au4 Se12]' _cell_volume [506.9124] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.2314 0.2500 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.4786 0.7500 1 Se Se3 8 0.0000 0.3549 0.5494 1 Se Se4 4 0.0000 0.1014 0.7500 1 ]
OQMD
365226
NdTcPt2
data_[Nd4Tc4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7000] _cell_length_b [6.7000] _cell_length_c [6.7000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdTcPt2] _chemical_formula_sum '[Nd4 Tc4 Pt8]' _cell_volume [300.7587] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004272218
Be2CuOs
data_[Be2Cu1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.5175] _cell_length_b [3.6055] _cell_length_c [4.8709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Be2CuOs] _chemical_formula_sum '[Be2 Cu1 Os1]' _cell_volume [44.2119] _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 [ Be Be0 1 0.0000 0.5000 0.2638 1 Be Be1 1 0.5000 0.0000 0.9914 1 Cu Cu2 1 0.5000 0.0000 0.4665 1 Os Os3 1 0.0000 0.5000 0.7782 1 ]
ALEX_PBE
agm004519559
Ba2Bi4PdPt3
data_[Ba2Bi4Pd1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.9768] _cell_length_b [4.9768] _cell_length_c [10.9946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2Bi4PdPt3] _chemical_formula_sum '[Ba2 Bi4 Pd1 Pt3]' _cell_volume [272.3208] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7617 1 Bi Bi1 2 0.0000 0.5000 0.1225 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 Bi Bi3 1 0.5000 0.5000 0.5000 1 Pd Pd4 1 0.0000 0.0000 0.0000 1 Pt Pt5 2 0.0000 0.5000 0.3761 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005013440
NdDy2PbC
data_[Nd1Dy2Pb1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9316] _cell_length_b [4.9316] _cell_length_c [5.1311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdDy2PbC] _chemical_formula_sum '[Nd1 Dy2 Pb1 C1]' _cell_volume [124.7934] _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 Dy Dy1 2 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002297602
DyAsClO2
data_[Dy2As2Cl2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.0159] _cell_length_b [3.5214] _cell_length_c [7.9659] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5176] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [DyAsClO2] _chemical_formula_sum '[Dy2 As2 Cl2 O4]' _cell_volume [192.1270] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.2606 0.7500 0.5450 1 As As1 2 0.1788 0.2500 0.2137 1 Cl Cl2 2 0.3225 0.2500 0.8066 1 O O3 2 0.0512 0.2500 0.3913 1 O O4 2 0.3961 0.2500 0.3886 1 ]
ALEX_PBE
agm003754841
La4SnPt
data_[La16Sn4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.6392] _cell_length_b [6.0084] _cell_length_c [8.1141] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3971] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [La4SnPt] _chemical_formula_sum '[La16 Sn4 Pt4]' _cell_volume [778.2157] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0746 0.3526 0.4416 1 La La1 8 0.1753 0.1341 0.1306 1 Sn Sn2 4 0.0000 0.1380 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.5000 1 ]
OQMD
831097
LaCeTi
data_[La4Ce4Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3157] _cell_length_b [7.3157] _cell_length_c [7.3157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaCeTi] _chemical_formula_sum '[La4 Ce4 Ti4]' _cell_volume [391.5317] _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 0.2500 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 Ti Ti2 4 0.0000 0.0000 0.5000 1 ]