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8.78k
MP
mp-755221
Li2V5CoO12
data_[Li4V10Co2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.5970] _cell_length_b [8.8955] _cell_length_c [5.7005] _cell_angle_alpha [90.0000] _cell_angle_beta [112.0056] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Li2V5CoO12] _chemical_formula_sum '[Li4 V10 Co2 O24]' _cell_volume [498.2070] _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 0.2712 0.5000 1 Li Li1 2 0.0000 0.7449 0.0000 1 V V2 4 0.2089 0.4044 0.9922 1 V V3 4 0.2144 0.6038 0.5081 1 V V4 2 0.0000 0.9205 0.5000 1 Co Co5 2 0.0000 0.0887 0.0000 1 O O6 4 0.0978 0.0947 0.3982 1 O O7 4 0.1121 0.9103 0.9002 1 O O8 4 0.1203 0.7749 0.4299 1 O O9 4 0.1397 0.4558 0.6695 1 O O10 4 0.1477 0.5212 0.1722 1 O O11 4 0.1575 0.2223 0.0067 1 ]
ALEX_PBE
agm002677900
TlGaSe2
data_[Tl4Ga4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2313] _cell_length_b [7.2313] _cell_length_c [7.2313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TlGaSe2] _chemical_formula_sum '[Tl4 Ga4 Se8]' _cell_volume [378.1337] _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 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Se Se2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003598861
TePdSe
data_[Te2Pd2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [4.0900] _cell_length_b [5.2731] _cell_length_c [6.5831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [TePdSe] _chemical_formula_sum '[Te2 Pd2 Se2]' _cell_volume [141.9775] _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 [ Te Te0 2 0.0000 0.5442 0.1225 1 Pd Pd1 2 0.0000 0.7611 0.5027 1 Se Se2 2 0.0000 0.9541 0.8825 1 ]
ALEX_PBE
agm001995530
TiSb2Pt
data_[Ti3Sb6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2249] _cell_length_b [3.2249] _cell_length_c [28.2213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TiSb2Pt] _chemical_formula_sum '[Ti3 Sb6 Pt3]' _cell_volume [254.1849] _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 [ Ti Ti0 3 -0.0000 -0.0000 0.5000 1 Sb Sb1 6 0.0000 0.0000 0.0912 1 Pt Pt2 3 0.0000 0.0000 0.0000 1 ]
OQMD
1135420
Re2TeRu
data_[Re8Te4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3914] _cell_length_b [6.3914] _cell_length_c [6.3914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Re2TeRu] _chemical_formula_sum '[Re8 Te4 Ru4]' _cell_volume [261.0921] _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 Re Re1 4 0.2500 0.2500 0.7500 1 Te Te2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005958596
Na3AcTl4
data_[Na9Ac3Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4908] _cell_length_b [5.4908] _cell_length_c [27.7801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3AcTl4] _chemical_formula_sum '[Na9 Ac3 Tl12]' _cell_volume [725.3403] _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 [ Na Na0 6 0.0000 0.0000 0.2477 1 Na Na1 3 -0.0000 -0.0000 0.5000 1 Ac Ac2 3 0.0000 0.0000 0.0000 1 Tl Tl3 6 0.0000 0.0000 0.1275 1 Tl Tl4 6 0.0000 0.0000 0.3813 1 ]
ALEX_PBE
agm001485766
CrInCo2Cu
data_[Cr1In1Co2Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6849] _cell_length_b [4.6849] _cell_length_c [5.0127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrInCo2Cu] _chemical_formula_sum '[Cr1 In1 Co2 Cu1]' _cell_volume [110.0182] _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 [ Cr Cr0 1 0.0000 0.0000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Co Co2 2 0.0000 0.5000 0.0000 1 Cu Cu3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm004115247
ScMoRh2
data_[Sc4Mo4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2163] _cell_length_b [6.2163] _cell_length_c [6.2163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScMoRh2] _chemical_formula_sum '[Sc4 Mo4 Rh8]' _cell_volume [240.2174] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Mo Mo1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001603492
CaInIrSe2
data_[Ca1In1Ir1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2125] _cell_length_b [5.2125] _cell_length_c [5.0851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaInIrSe2] _chemical_formula_sum '[Ca1 In1 Ir1 Se2]' _cell_volume [138.1640] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003822124
SbRu2W
data_[Sb1Ru2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9859] _cell_length_b [2.9859] _cell_length_c [7.2206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SbRu2W] _chemical_formula_sum '[Sb1 Ru2 W1]' _cell_volume [64.3739] _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 [ Sb Sb0 1 0.0000 0.0000 0.0000 1 Ru Ru1 2 0.5000 0.5000 0.2566 1 W W2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004336679
K2TaSe
data_[K4Ta2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3210] _cell_length_b [4.1200] _cell_length_c [20.4892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [K2TaSe] _chemical_formula_sum '[K4 Ta2 Se2]' _cell_volume [280.3391] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.1494 1 Ta Ta1 2 0.0000 0.5000 0.0000 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
OQMD
1464816
TcBiB4
data_[Tc1Bi1B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.0321] _cell_length_b [3.0321] _cell_length_c [8.6146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [TcBiB4] _chemical_formula_sum '[Tc1 Bi1 B4]' _cell_volume [68.5878] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.0000 0.0000 0.5000 1 B B2 4 0.3333 0.6667 0.1925 1 ]
ALEX_PBE
agm002006220
NpPa2Ir
data_[Np3Pa6Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Pa 1.5000 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0220] _cell_length_b [3.0220] _cell_length_c [31.4097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NpPa2Ir] _chemical_formula_sum '[Np3 Pa6 Ir3]' _cell_volume [248.4240] _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 [ Np Np0 3 0.0000 0.0000 0.0000 1 Pa Pa1 6 0.0000 0.0000 0.0897 1 Ir Ir2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
555790
EuLuCd2
data_[Eu4Lu4Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Lu 1.2700 1.7500 1.0010 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4291] _cell_length_b [7.4291] _cell_length_c [7.4291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuLuCd2] _chemical_formula_sum '[Eu4 Lu4 Cd8]' _cell_volume [410.0237] _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 [ Eu Eu0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Cd Cd2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003564898
Tb5CeNd3
data_[Tb20Ce4Nd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.6572] _cell_length_b [8.3337] _cell_length_c [12.0319] _cell_angle_alpha [90.0000] _cell_angle_beta [130.0005] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb5CeNd3] _chemical_formula_sum '[Tb20 Ce4 Nd12]' _cell_volume [1279.4514] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2093 0.3040 0.7686 1 Tb Tb1 4 0.0000 0.3182 0.0000 1 Tb Tb2 4 0.0511 0.5000 0.4134 1 Tb Tb3 4 0.1473 0.5000 0.9560 1 Ce Ce4 4 0.1072 0.0000 0.8751 1 Nd Nd5 4 0.1577 0.0000 0.3593 1 Nd Nd6 4 0.1941 0.5000 0.2975 1 Nd Nd7 2 0.0000 0.0000 0.0000 1 Nd Nd8 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003271044
MgVSb
data_[Mg2V2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1598] _cell_length_b [4.1598] _cell_length_c [6.8831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [MgVSb] _chemical_formula_sum '[Mg2 V2 Sb2]' _cell_volume [119.1031] _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 0.5000 0.8099 1 V V1 2 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.2347 1 ]
ALEX_PBE
agm001476272
SrCa2SnPt
data_[Sr1Ca2Sn1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9548] _cell_length_b [5.9548] _cell_length_c [5.0947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrCa2SnPt] _chemical_formula_sum '[Sr1 Ca2 Sn1 Pt1]' _cell_volume [180.6538] _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 Ca Ca1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004281253
YMo2Os
data_[Y2Mo4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2099] _cell_length_b [4.6550] _cell_length_c [9.4982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [YMo2Os] _chemical_formula_sum '[Y2 Mo4 Os2]' _cell_volume [141.9254] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Mo Mo1 4 0.0000 0.0000 0.2362 1 Os Os2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003331458
Pm3Al3Au2
data_[Pm12Al12Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5554] _cell_length_b [10.8306] _cell_length_c [15.1927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pm3Al3Au2] _chemical_formula_sum '[Pm12 Al12 Au8]' _cell_volume [749.5686] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.0000 0.0918 0.1110 1 Pm Pm1 4 0.0000 0.3721 0.2500 1 Al Al2 8 0.0000 0.3828 0.0347 1 Al Al3 4 0.0000 0.3358 0.7500 1 Au Au4 8 0.0000 0.2004 0.6018 1 ]
ALEX_SCAN
agm003004477
Ta2Ni2Os
data_[Ta4Ni4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.6605] _cell_length_b [6.6605] _cell_length_c [3.1211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ta2Ni2Os] _chemical_formula_sum '[Ta4 Ni4 Os2]' _cell_volume [138.4595] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1803 0.6803 0.5000 1 Ni Ni1 4 0.1221 0.3779 0.0000 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005999849
La8NdY6
data_[La24Nd3Y18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.2433] _cell_length_b [9.2433] _cell_length_c [21.3163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La8NdY6] _chemical_formula_sum '[La24 Nd3 Y18]' _cell_volume [1577.2364] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0780 0.5171 0.8063 1 La La1 6 0.0000 0.0000 0.4226 1 Nd Nd2 3 0.0000 0.0000 0.0000 1 Y Y3 18 0.0406 0.7986 0.7048 1 ]
ALEX_PBE
agm002262765
Ta2GeCl2
data_[Ta2Ge1Cl2] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.0648] _cell_length_b [4.7989] _cell_length_c [9.5122] _cell_angle_alpha [98.4804] _cell_angle_beta [98.4124] _cell_angle_gamma [107.2283] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ta2GeCl2] _chemical_formula_sum '[Ta2 Ge1 Cl2]' _cell_volume [129.4664] _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 2 0.1636 0.5352 0.8762 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Cl Cl2 2 0.4842 0.2970 0.6821 1 ]
ALEX_PBE
agm002393857
AlAgSb3
data_[Al1Ag1Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3929] _cell_length_b [5.3929] _cell_length_c [5.3929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlAgSb3] _chemical_formula_sum '[Al1 Ag1 Sb3]' _cell_volume [156.8467] _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 [ Al Al0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Sb Sb2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003446797
Cd4Sb2As
data_[Cd8Sb4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.7708] _cell_length_b [6.2630] _cell_length_c [9.3219] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1712] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Cd4Sb2As] _chemical_formula_sum '[Cd8 Sb4 As2]' _cell_volume [377.6828] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2106 0.5212 0.7204 1 Cd Cd1 2 0.3285 0.7500 0.4549 1 Cd Cd2 2 0.3794 0.2500 0.1929 1 Sb Sb3 2 0.2015 0.2500 0.4501 1 Sb Sb4 2 0.2865 0.7500 0.1354 1 As As5 2 0.1173 0.2500 0.9109 1 ]
OQMD
556430
ThZr2Cd
data_[Th4Zr8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2563] _cell_length_b [7.2563] _cell_length_c [7.2563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThZr2Cd] _chemical_formula_sum '[Th4 Zr8 Cd4]' _cell_volume [382.0778] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.0000 1 Zr Zr1 8 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005247733
SrLaMg14
data_[Sr1La1Mg14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.7781] _cell_length_b [6.7781] _cell_length_c [10.4998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SrLaMg14] _chemical_formula_sum '[Sr1 La1 Mg14]' _cell_volume [417.7628] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 La La1 1 0.0000 0.0000 0.0000 1 Mg Mg2 6 0.1748 0.3497 0.2466 1 Mg Mg3 3 0.0103 0.5051 0.0000 1 Mg Mg4 3 0.0112 0.5056 0.5000 1 Mg Mg5 2 0.6667 0.3333 0.2475 1 ]
ALEX_PBE
agm002973302
La2HfCu2
data_[La4Hf2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9375] _cell_length_b [7.9375] _cell_length_c [3.8055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2HfCu2] _chemical_formula_sum '[La4 Hf2 Cu4]' _cell_volume [239.7593] _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 0.1812 0.6812 0.5000 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.1184 0.3816 0.0000 1 ]
ALEX_PBE
agm005426666
Sr2As
data_[Sr8As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.6493] _cell_length_b [4.2221] _cell_length_c [8.9916] _cell_angle_alpha [90.0000] _cell_angle_beta [124.0307] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2As] _chemical_formula_sum '[Sr8 As4]' _cell_volume [492.3476] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1000 0.0000 0.7205 1 Sr Sr1 4 0.1596 0.0000 0.2798 1 As As2 4 0.1003 0.5000 0.4493 1 ]
ALEX_PBE
agm004483203
Rb2ReHgCl6
data_[Rb8Re4Hg4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.1540] _cell_length_b [11.1540] _cell_length_c [11.1540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2ReHgCl6] _chemical_formula_sum '[Rb8 Re4 Hg4 Cl24]' _cell_volume [1387.6799] _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 Re Re1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2134 1 ]
ALEX_PBE
agm003447915
Tm2AlS4
data_[Tm4Al2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3789] _cell_length_b [3.7774] _cell_length_c [6.7252] _cell_angle_alpha [90.0000] _cell_angle_beta [119.2224] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm2AlS4] _chemical_formula_sum '[Tm4 Al2 S8]' _cell_volume [296.6218] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.2257 0.5000 0.7140 1 Al Al1 2 0.0000 0.0000 0.0000 1 S S2 4 0.1110 0.0000 0.4136 1 S S3 4 0.1237 0.5000 0.9791 1 ]
ALEX_PBE
agm004211817
KOsSe2
data_[K2Os2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0944] _cell_length_b [4.0944] _cell_length_c [10.1162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [KOsSe2] _chemical_formula_sum '[K2 Os2 Se4]' _cell_volume [169.5907] _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 0.5000 0.7500 1 Os Os1 2 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.0000 0.0000 1 Se Se3 2 0.0000 0.5000 0.2500 1 ]
QE_TB
JQE-14050
Si3N2
data_[Si6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.6758] _cell_length_b [8.0077] _cell_length_c [4.2030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Si3N2] _chemical_formula_sum '[Si6 N4]' _cell_volume [90.0575] _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 [ Si Si0 4 0.0000 0.3609 0.7589 1 Si Si1 2 0.0000 0.0000 0.7273 1 N N2 4 0.0000 0.1828 0.0024 1 ]
ALEX_PBE
agm004697342
Pm3Dy3PuS8
data_[Pm9Dy9Pu3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9083] _cell_length_b [7.9083] _cell_length_c [19.5299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm3Dy3PuS8] _chemical_formula_sum '[Pm9 Dy9 Pu3 S24]' _cell_volume [1057.7862] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 9 0.0000 0.5000 0.0000 1 Dy Dy1 9 0.0000 0.5000 0.5000 1 Pu Pu2 3 0.0000 0.0000 0.5000 1 S S3 18 0.0055 0.5028 0.7524 1 S S4 6 0.0000 0.0000 0.2463 1 ]
ALEX_PBE
agm002412773
LaRe3B
data_[La1Re3B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3520] _cell_length_b [4.3520] _cell_length_c [4.3520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaRe3B] _chemical_formula_sum '[La1 Re3 B1]' _cell_volume [82.4242] _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 Re Re1 3 0.0000 0.0000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005985101
Ac6Co3Cu
data_[Ac12Co6Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [12.1995] _cell_length_b [4.2322] _cell_length_c [13.1047] _cell_angle_alpha [90.0000] _cell_angle_beta [113.0062] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ac6Co3Cu] _chemical_formula_sum '[Ac12 Co6 Cu2]' _cell_volume [622.7974] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0456 0.7500 0.3926 1 Ac Ac1 2 0.0938 0.2500 0.9287 1 Ac Ac2 2 0.2448 0.2500 0.2646 1 Ac Ac3 2 0.2510 0.7500 0.7790 1 Ac Ac4 2 0.4120 0.7500 0.5661 1 Ac Ac5 2 0.4322 0.7500 0.1030 1 Co Co6 2 0.0049 0.7500 0.7680 1 Co Co7 2 0.3344 0.2500 0.9412 1 Co Co8 2 0.4114 0.7500 0.3387 1 Cu Cu9 2 0.2069 0.2500 0.5737 1 ]
ALEX_PBE
agm004900737
AgTe2MoO8
data_[Ag1Te2Mo1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0899] _cell_length_b [5.1210] _cell_length_c [7.1686] _cell_angle_alpha [79.3072] _cell_angle_beta [80.2569] _cell_angle_gamma [82.9423] _symmetry_Int_Tables_number [2] _chemical_formula_structural [AgTe2MoO8] _chemical_formula_sum '[Ag1 Te2 Mo1 O8]' _cell_volume [180.1493] _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 [ Ag Ag0 1 0.0000 0.0000 0.5000 1 Te Te1 2 0.4982 0.5264 0.2523 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 O O3 2 0.0733 0.1547 0.1988 1 O O4 2 0.2694 0.1928 0.8043 1 O O5 2 0.2775 0.6949 0.0541 1 O O6 2 0.2784 0.6600 0.4659 1 ]
ALEX_PBE
agm003708322
GaPdAu3
data_[Ga4Pd4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.6389] _cell_length_b [9.3089] _cell_length_c [7.1919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [GaPdAu3] _chemical_formula_sum '[Ga4 Pd4 Au12]' _cell_volume [377.5190] _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 [ Ga Ga0 4 0.2500 0.2500 0.7500 1 Pd Pd1 4 0.0000 0.2500 0.0437 1 Au Au2 8 0.2500 0.0234 0.2500 1 Au Au3 4 0.0000 0.2500 0.4425 1 ]
ALEX_PBE
agm005819704
Cs6BiO
data_[Cs12Bi2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0212] _cell_length_b [11.8878] _cell_length_c [8.1103] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8232] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs6BiO] _chemical_formula_sum '[Cs12 Bi2 O2]' _cell_volume [903.0774] _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 8 0.1135 0.1672 0.2827 1 Cs Cs1 4 0.2203 0.5000 0.0263 1 Bi Bi2 2 0.0000 0.5000 0.5000 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004139450
LaTa2Ru
data_[La2Ta4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9688] _cell_length_b [3.9688] _cell_length_c [10.3359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LaTa2Ru] _chemical_formula_sum '[La2 Ta4 Ru2]' _cell_volume [162.8005] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.0000 0.5000 0.2500 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004302040
FeSi2Ir
data_[Fe2Si4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.3927] _cell_length_b [2.8222] _cell_length_c [4.1926] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0941] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [FeSi2Ir] _chemical_formula_sum '[Fe2 Si4 Ir2]' _cell_volume [95.8805] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0120 0.5000 0.5881 1 Si Si1 2 0.2462 0.0000 0.6854 1 Si Si2 2 0.4981 0.5000 0.0373 1 Ir Ir3 2 0.2437 0.5000 0.1892 1 ]
ALEX_PBE
agm003002146
Na(RuRh)2
data_[Na2Ru4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.6978] _cell_length_b [7.6978] _cell_length_c [2.6856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na(RuRh)2] _chemical_formula_sum '[Na2 Ru4 Rh4]' _cell_volume [159.1357] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.1727 0.6727 0.5000 1 Rh Rh2 4 0.1212 0.3788 0.0000 1 ]
ALEX_PBE
agm002017971
WSe2Br
data_[W2Se4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.2531] _cell_length_b [6.2554] _cell_length_c [7.0917] _cell_angle_alpha [70.7426] _cell_angle_beta [81.3568] _cell_angle_gamma [60.7632] _symmetry_Int_Tables_number [1] _chemical_formula_structural [WSe2Br] _chemical_formula_sum '[W2 Se4 Br2]' _cell_volume [228.4965] _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 [ W W0 1 0.0673 0.5023 0.5710 1 W W1 1 0.8036 0.2390 0.5713 1 Se Se2 1 0.0448 0.3620 0.2954 1 Se Se3 1 0.0730 0.8138 0.7572 1 Se Se4 1 0.4241 0.1651 0.7579 1 Se Se5 1 0.7450 0.4770 0.8022 1 Br Br6 1 0.4174 0.6127 0.3383 1 Br Br7 1 0.7788 0.9739 0.3378 1 ]
ALEX_SCAN
agm002287130
MgBiPb
data_[Mg4Bi4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1386] _cell_length_b [4.7203] _cell_length_c [10.0563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MgBiPb] _chemical_formula_sum '[Mg4 Bi4 Pb4]' _cell_volume [338.8592] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.1521 0.2500 0.0888 1 Bi Bi1 4 0.2201 0.2500 0.4121 1 Pb Pb2 4 0.0640 0.2500 0.7245 1 ]
ALEX_PBE
agm002789811
MnAl2Se
data_[Mn4Al8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3633] _cell_length_b [7.3633] _cell_length_c [5.4624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MnAl2Se] _chemical_formula_sum '[Mn4 Al8 Se4]' _cell_volume [296.1628] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Al Al1 8 0.2402 0.2500 0.1250 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003456282
Th(SiIr2)2
data_[Th2Si4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.1030] _cell_length_b [13.7808] _cell_length_c [4.1127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Th(SiIr2)2] _chemical_formula_sum '[Th2 Si4 Ir8]' _cell_volume [232.5416] _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 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.4100 0.5000 1 Ir Ir2 4 0.0000 0.1785 0.5000 1 Ir Ir3 4 0.0000 0.3246 0.0000 1 ]
ALEX_PBE
agm001635505
Ba2NaHgP
data_[Ba2Na1Hg1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2757] _cell_length_b [6.2757] _cell_length_c [5.3613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2NaHgP] _chemical_formula_sum '[Ba2 Na1 Hg1 P1]' _cell_volume [211.1495] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 P P3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1270193
As4P6O
data_[As8P12O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.4846] _cell_length_b [10.8128] _cell_length_c [9.0765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [As4P6O] _chemical_formula_sum '[As8 P12 O2]' _cell_volume [440.1260] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.0000 0.5000 0.3054 1 As As1 4 0.1534 0.8427 0.5000 1 P P2 8 0.0677 0.2610 0.2854 1 P P3 4 0.1790 0.0702 0.0000 1 O O4 2 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-401802
CsP
data_[Cs2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0544] _cell_length_b [6.7476] _cell_length_c [7.6097] _cell_angle_alpha [73.1358] _cell_angle_beta [86.6342] _cell_angle_gamma [75.4121] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CsP] _chemical_formula_sum '[Cs2 P2]' _cell_volume [240.3325] _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 1 0.1309 0.0253 0.8380 1 Cs Cs1 1 0.1890 0.3948 0.1758 1 P P2 1 0.1595 0.6643 0.8109 1 P P3 1 0.7893 0.5341 0.8714 1 ]
ALEX_PBE
agm004503365
Pu3Tl(HgCl6)2
data_[Pu9Tl3Hg6Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.3718] _cell_length_b [10.3718] _cell_length_c [20.9397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu3Tl(HgCl6)2] _chemical_formula_sum '[Pu9 Tl3 Hg6 Cl36]' _cell_volume [1950.7841] _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 [ Pu Pu0 9 0.0000 0.5000 0.5000 1 Tl Tl1 3 0.0000 0.0000 0.0000 1 Hg Hg2 6 0.0000 0.0000 0.4214 1 Cl Cl3 18 0.0363 0.5181 0.3798 1 Cl Cl4 18 0.0879 0.5439 0.8165 1 ]
ALEX_PBE
agm002814942
PbBr2Cl
data_[Pb4Br8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.4712] _cell_length_b [9.4712] _cell_length_c [5.6585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [PbBr2Cl] _chemical_formula_sum '[Pb4 Br8 Cl4]' _cell_volume [507.5805] _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 [ Pb Pb0 4 0.0000 0.0000 0.0000 1 Br Br1 8 0.2212 0.2500 0.1250 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004298694
Ca2ScOs
data_[Ca2Sc1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7525] _cell_length_b [3.7525] _cell_length_c [6.5050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2ScOs] _chemical_formula_sum '[Ca2 Sc1 Os1]' _cell_volume [91.5995] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.2150 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 Os Os2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm006081657
Tl3H4F
data_[Tl6H8F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4227] _cell_length_b [4.8627] _cell_length_c [14.9163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tl3H4F] _chemical_formula_sum '[Tl6 H8 F2]' _cell_volume [248.2602] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.1731 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 H H2 8 0.0000 0.2283 0.3266 1 F F3 2 0.0000 0.5000 0.5000 1 ]
OQMD
691026
Li4BiBO6
data_[Li8Bi2B2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [4.8966] _cell_length_b [9.5047] _cell_length_c [4.9583] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2768] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Li4BiBO6] _chemical_formula_sum '[Li8 Bi2 B2 O12]' _cell_volume [223.6336] _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 0.0511 0.5000 1 Li Li1 2 0.0000 0.3424 0.5000 1 Li Li2 2 0.0000 0.5213 0.0000 1 Li Li3 2 0.0000 0.6343 0.5000 1 Bi Bi4 2 0.0000 0.8490 0.0000 1 B B5 2 0.0000 0.2186 0.0000 1 O O6 4 0.1981 0.1619 0.8305 1 O O7 4 0.2035 0.3010 0.2247 1 O O8 4 0.2452 0.4787 0.7159 1 ]
OQMD
917086
NaSbMo
data_[Na4Sb4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6282] _cell_length_b [6.6282] _cell_length_c [6.6282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaSbMo] _chemical_formula_sum '[Na4 Sb4 Mo4]' _cell_volume [291.2020] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003659371
NaTl4F5
data_[Na2Tl8F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.7068] _cell_length_b [9.7068] _cell_length_c [4.5172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [NaTl4F5] _chemical_formula_sum '[Na2 Tl8 F10]' _cell_volume [425.6164] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Tl Tl1 8 0.0784 0.7230 0.5000 1 F F2 8 0.1652 0.8229 0.0000 1 F F3 2 0.0000 0.0000 0.5000 1 ]
OQMD
343997
TaNb3
data_[Ta1Nb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2242] _cell_length_b [4.2242] _cell_length_c [4.2242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaNb3] _chemical_formula_sum '[Ta1 Nb3]' _cell_volume [75.3736] _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 0.0000 0.0000 0.0000 1 Nb Nb1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004378663
CoTe2P
data_[Co2Te4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7264] _cell_length_b [3.7264] _cell_length_c [15.8938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CoTe2P] _chemical_formula_sum '[Co2 Te4 P2]' _cell_volume [220.6972] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.5000 0.7500 1 Te Te1 2 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.5000 0.2500 1 P P3 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002663966
CoRuRh2
data_[Co4Ru4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9447] _cell_length_b [5.9447] _cell_length_c [5.9447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CoRuRh2] _chemical_formula_sum '[Co4 Ru4 Rh8]' _cell_volume [210.0846] _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 [ Co Co0 4 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001655607
Mg2HgGeRh
data_[Mg2Hg1Ge1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0573] _cell_length_b [5.0573] _cell_length_c [4.6456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2HgGeRh] _chemical_formula_sum '[Mg2 Hg1 Ge1 Rh1]' _cell_volume [118.8185] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005687439
Ca2In5Cl12
data_[Ca4In10Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [16.2221] _cell_length_b [8.3580] _cell_length_c [9.0110] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5485] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ca2In5Cl12] _chemical_formula_sum '[Ca4 In10 Cl24]' _cell_volume [1164.8911] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0044 0.2526 0.0140 1 In In1 2 0.1824 0.5000 0.7879 1 In In2 2 0.2236 0.5000 0.3828 1 In In3 2 0.2898 0.0000 0.5969 1 In In4 2 0.3005 0.0000 0.1017 1 In In5 2 0.4993 0.5000 0.5077 1 Cl Cl6 4 0.1158 0.2089 0.5575 1 Cl Cl7 4 0.1809 0.2445 0.1215 1 Cl Cl8 4 0.3268 0.2150 0.8978 1 Cl Cl9 4 0.3829 0.2897 0.4529 1 Cl Cl10 2 0.0044 0.0000 0.8120 1 Cl Cl11 2 0.0076 0.5000 0.8158 1 Cl Cl12 2 0.4853 0.0000 0.2076 1 Cl Cl13 2 0.4857 0.5000 0.2001 1 ]
ALEX_PBE
agm001414144
NiHgPd
data_[Ni1Hg1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.3864] _cell_length_b [4.3864] _cell_length_c [2.8777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [NiHgPd] _chemical_formula_sum '[Ni1 Hg1 Pd1]' _cell_volume [47.9509] _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 0.1255 1 Hg Hg1 1 0.3333 0.6667 0.6766 1 Pd Pd2 1 0.6667 0.3333 0.1978 1 ]
ALEX_PBE
agm002121693
HfCoNiP
data_[Hf2Co2Ni2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.2803] _cell_length_b [3.6471] _cell_length_c [9.3853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [HfCoNiP] _chemical_formula_sum '[Hf2 Co2 Ni2 P2]' _cell_volume [112.2837] _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 0.3635 1 Co Co1 2 0.5000 0.0000 0.9418 1 Ni Ni2 2 0.5000 0.0000 0.6531 1 P P3 2 0.0000 0.0000 0.0959 1 ]
ALEX_PBE
agm004570540
Rb2Sm(SeO3)2
data_[Rb4Sm2Se4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7827] _cell_length_b [6.3299] _cell_length_c [7.5121] _cell_angle_alpha [90.0000] _cell_angle_beta [112.3833] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Sm(SeO3)2] _chemical_formula_sum '[Rb4 Sm2 Se4 O12]' _cell_volume [430.1243] _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 0.2043 0.5000 0.6531 1 Sm Sm1 2 0.0000 0.5000 0.0000 1 Se Se2 4 0.0758 0.0000 0.7364 1 O O3 8 0.0130 0.2465 0.2368 1 O O4 4 0.2434 0.0000 0.9320 1 ]
ALEX_PBE
agm005085824
KAcPbBr6
data_[K2Ac2Pb2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [7.3296] _cell_length_b [7.3296] _cell_length_c [14.2337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [KAcPbBr6] _chemical_formula_sum '[K2 Ac2 Pb2 Br12]' _cell_volume [764.6716] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.4987 1 Ac Ac1 2 0.0000 0.0000 0.8326 1 Pb Pb2 2 0.0000 0.0000 0.1667 1 Br Br3 4 0.1849 0.1849 0.0002 1 Br Br4 4 0.2041 0.2041 0.6782 1 Br Br5 4 0.2056 0.2056 0.3226 1 ]
ALEX_PBE
agm003733817
NaCuBr4
data_[Na2Cu2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.9372] _cell_length_b [9.5859] _cell_length_c [4.0374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NaCuBr4] _chemical_formula_sum '[Na2 Cu2 Br8]' _cell_volume [345.8901] _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 0.5000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.1760 0.5000 1 Br Br3 4 0.2249 0.5000 0.0000 1 ]
ALEX_PBE
agm001300106
BeZnPdPt
data_[Be4Zn4Pd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9519] _cell_length_b [5.9519] _cell_length_c [5.9519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeZnPdPt] _chemical_formula_sum '[Be4 Zn4 Pd4 Pt4]' _cell_volume [210.8508] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1362041
Na2SbF5
data_[Na8Sb4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.8223] _cell_length_b [12.1320] _cell_length_c [5.9171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Na2SbF5] _chemical_formula_sum '[Na8 Sb4 F20]' _cell_volume [417.9669] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0716 0.7500 1 Na Na1 4 0.0000 0.2481 0.2500 1 Sb Sb2 4 0.0000 0.4199 0.7500 1 F F3 16 0.2459 0.1189 0.0139 1 F F4 4 0.0000 0.2582 0.7500 1 ]
ALEX_PBE
agm004599700
Y6As2P3Se
data_[Y12As4P6Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.7090] _cell_length_b [4.0591] _cell_length_c [8.1426] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4041] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y6As2P3Se] _chemical_formula_sum '[Y12 As4 P6 Se2]' _cell_volume [569.3654] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0016 0.0000 0.7384 1 Y Y1 4 0.1655 0.5000 0.5869 1 Y Y2 4 0.1707 0.5000 0.0805 1 As As3 4 0.1659 0.0000 0.3315 1 P P4 4 0.1654 0.0000 0.8337 1 P P5 2 0.0000 0.5000 0.5000 1 Se Se6 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm004068473
BeTcNi
data_[Be2Tc2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.6021] _cell_length_b [2.6021] _cell_length_c [9.3589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [BeTcNi] _chemical_formula_sum '[Be2 Tc2 Ni2]' _cell_volume [63.3669] _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 [ Be Be0 2 0.0000 0.0000 0.0147 1 Tc Tc1 2 0.0000 0.0000 0.3384 1 Ni Ni2 2 0.0000 0.0000 0.6469 1 ]
OQMD
1006758
Be3(FeNi)2
data_[Be9Fe6Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6470] _cell_length_b [3.6470] _cell_length_c [17.2090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Be3(FeNi)2] _chemical_formula_sum '[Be9 Fe6 Ni6]' _cell_volume [198.2221] _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 [ Be Be0 3 0.0000 0.0000 0.1182 1 Be Be1 3 0.0000 0.0000 0.3741 1 Be Be2 3 0.0000 0.0000 0.6315 1 Fe Fe3 3 0.0000 0.0000 0.2420 1 Fe Fe4 3 0.0000 0.0000 0.7594 1 Ni Ni5 3 0.0000 0.0000 0.5059 1 Ni Ni6 3 0.0000 0.0000 0.9939 1 ]
ALEX_PBE
agm003326382
Hf2Np2S7
data_[Hf4Np4S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9214] _cell_length_b [11.7903] _cell_length_c [6.7970] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0421] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf2Np2S7] _chemical_formula_sum '[Hf4 Np4 S14]' _cell_volume [630.0291] _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 4 0.2271 0.5000 0.6129 1 Np Np1 4 0.0000 0.3199 0.0000 1 S S2 8 0.2259 0.1794 0.2121 1 S S3 4 0.0787 0.5000 0.2647 1 S S4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001940397
La2SnAs
data_[La6Sn3As3] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3135] _cell_length_b [4.3135] _cell_length_c [23.9656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2SnAs] _chemical_formula_sum '[La6 Sn3 As3]' _cell_volume [386.1719] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.2593 1 Sn Sn1 3 -0.0000 -0.0000 0.5000 1 As As2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002786120
VFeTe2
data_[V3Fe3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4651] _cell_length_b [3.4651] _cell_length_c [25.8149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [VFeTe2] _chemical_formula_sum '[V3 Fe3 Te6]' _cell_volume [268.4262] _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 [ V V0 3 -0.0000 -0.0000 0.5000 1 Fe Fe1 3 0.0000 0.0000 0.0000 1 Te Te2 6 0.0000 0.0000 0.0981 1 ]
ALEX_PBE
agm003899052
Ta2AgTe
data_[Ta4Ag2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1631] _cell_length_b [4.1631] _cell_length_c [8.8520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Ta2AgTe] _chemical_formula_sum '[Ta4 Ag2 Te2]' _cell_volume [153.4179] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.0000 1 Ta Ta1 2 0.0000 0.5000 0.2500 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm002227150
In2Ni
data_[In6Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2946] _cell_length_b [7.2946] _cell_length_c [3.7638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [In2Ni] _chemical_formula_sum '[In6 Ni3]' _cell_volume [173.4441] _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 [ In In0 3 0.0000 0.2676 0.0000 1 In In1 3 0.0000 0.6077 0.5000 1 Ni Ni2 2 0.3333 0.6667 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003776502
SrInAu6
data_[Sr1In1Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3] _cell_length_a [5.5292] _cell_length_b [5.5292] _cell_length_c [5.5292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [200] _chemical_formula_structural [SrInAu6] _chemical_formula_sum '[Sr1 In1 Au6]' _cell_volume [169.0395] _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 In In1 1 0.0000 0.0000 0.0000 1 Au Au2 6 0.0000 0.5000 0.2466 1 ]
ALEX_PBE
agm005683302
Nd2Tm3Ga4
data_[Nd4Tm6Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9211] _cell_length_b [7.9363] _cell_length_c [7.5806] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1587] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Nd2Tm3Ga4] _chemical_formula_sum '[Nd4 Tm6 Ga8]' _cell_volume [455.3342] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1923 0.1794 0.5752 1 Tm Tm1 4 0.2432 0.6755 0.7502 1 Tm Tm2 2 0.5000 0.0000 0.0000 1 Ga Ga3 4 0.0800 0.5310 0.3679 1 Ga Ga4 4 0.4951 0.1194 0.3766 1 ]
ALEX_PBE
agm005702379
Pm6MgGa2
data_[Pm24Mg4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.9742] _cell_length_b [10.0699] _cell_length_c [10.7770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pm6MgGa2] _chemical_formula_sum '[Pm24 Mg4 Ga8]' _cell_volume [1082.4360] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.0000 0.2067 0.1798 1 Pm Pm1 8 0.1807 0.2233 0.5000 1 Pm Pm2 8 0.2058 0.5000 0.2580 1 Mg Mg3 2 0.0000 0.5000 0.0000 1 Mg Mg4 2 0.0000 0.5000 0.5000 1 Ga Ga5 4 0.0000 0.0000 0.3800 1 Ga Ga6 4 0.1434 0.0000 0.0000 1 ]
ALEX_PBE
agm002394078
AlIn3Te
data_[Al1In3Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3636] _cell_length_b [5.3636] _cell_length_c [5.3636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlIn3Te] _chemical_formula_sum '[Al1 In3 Te1]' _cell_volume [154.2969] _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 [ Al Al0 1 0.5000 0.5000 0.5000 1 In In1 3 0.0000 0.5000 0.5000 1 Te Te2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005836718
YIn2Pt9
data_[Y1In2Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0816] _cell_length_b [4.0816] _cell_length_c [12.1893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YIn2Pt9] _chemical_formula_sum '[Y1 In2 Pt9]' _cell_volume [203.0716] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 In In1 2 0.0000 0.0000 0.3364 1 Pt Pt2 4 0.0000 0.5000 0.1716 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 Pt Pt4 2 0.5000 0.5000 0.3358 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003740895
Li4CuPt
data_[Li8Cu2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0248] _cell_length_b [4.2129] _cell_length_c [5.1845] _cell_angle_alpha [90.0000] _cell_angle_beta [123.6737] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li4CuPt] _chemical_formula_sum '[Li8 Cu2 Pt2]' _cell_volume [164.0418] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1639 0.5000 0.8700 1 Li Li1 4 0.1677 0.5000 0.3644 1 Cu Cu2 2 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003696985
Dy(Y3Er4)2
data_[Dy3Y18Er24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.0005] _cell_length_b [9.0005] _cell_length_c [20.4717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Dy(Y3Er4)2] _chemical_formula_sum '[Dy3 Y18 Er24]' _cell_volume [1436.2216] _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 [ Y Y0 18 0.0663 0.8180 0.7077 1 Dy Dy1 3 0.0000 0.0000 0.0000 1 Er Er2 18 0.0814 0.5292 0.8087 1 Er Er3 6 0.0000 0.0000 0.4239 1 ]
OQMD
308069
Pr3Pa
data_[Pr12Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0822] _cell_length_b [8.0822] _cell_length_c [8.0822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pr3Pa] _chemical_formula_sum '[Pr12 Pa4]' _cell_volume [527.9463] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2500 0.2500 0.2500 1 Pr Pr1 4 0.0000 0.0000 0.5000 1 Pa Pa2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003046567
BeReRh
data_[Be2Re2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [2.7742] _cell_length_b [3.8236] _cell_length_c [7.2095] _cell_angle_alpha [90.0000] _cell_angle_beta [100.6306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BeReRh] _chemical_formula_sum '[Be2 Re2 Rh2]' _cell_volume [75.1604] _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 [ Be Be0 2 0.0362 0.2500 0.0822 1 Re Re1 2 0.1804 0.2500 0.4223 1 Rh Rh2 2 0.4080 0.2500 0.8160 1 ]
ALEX_PBE
agm003412554
Hf2Be3B
data_[Hf2Be3B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.4500] _cell_length_b [3.4549] _cell_length_c [6.1518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Hf2Be3B] _chemical_formula_sum '[Hf2 Be3 B1]' _cell_volume [73.3268] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.5000 0.5165 1 Hf Hf1 1 0.5000 0.5000 0.9811 1 Be Be2 1 0.0000 0.0000 0.1645 1 Be Be3 1 0.0000 0.0000 0.8224 1 Be Be4 1 0.5000 0.0000 0.3493 1 B B5 1 0.5000 0.0000 0.6661 1 ]
ALEX_PBE
agm001393105
TbHoTlCo
data_[Tb4Ho4Tl4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2213] _cell_length_b [7.2213] _cell_length_c [7.2213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbHoTlCo] _chemical_formula_sum '[Tb4 Ho4 Tl4 Co4]' _cell_volume [376.5765] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.7500 1 Ho Ho1 4 0.2500 0.2500 0.2500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Co Co3 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-500402
Hf2Mo
data_[Hf4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.7860] _cell_length_b [3.1602] _cell_length_c [6.8308] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8181] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf2Mo] _chemical_formula_sum '[Hf4 Mo2]' _cell_volume [98.3582] _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 4 0.1360 0.5000 0.3074 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 ]
OQMD
1560014
SmInAu2
data_[Sm2In2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6047] _cell_length_b [3.8128] _cell_length_c [10.6713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SmInAu2] _chemical_formula_sum '[Sm2 In2 Au4]' _cell_volume [187.3544] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.5000 0.0000 0.6428 1 In In1 2 0.0000 0.0000 0.3570 1 Au Au2 2 0.0000 0.0000 0.0831 1 Au Au3 2 0.5000 0.0000 0.9171 1 ]
OQMD
517419
KLaAu2
data_[K4La4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5811] _cell_length_b [7.5811] _cell_length_c [7.5811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KLaAu2] _chemical_formula_sum '[K4 La4 Au8]' _cell_volume [435.7109] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 La La1 4 0.0000 0.0000 0.0000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001922308
LaThOsRh
data_[La4Th4Os4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1492] _cell_length_b [7.1492] _cell_length_c [7.1492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaThOsRh] _chemical_formula_sum '[La4 Th4 Os4 Rh4]' _cell_volume [365.4032] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.7500 1 Th Th1 4 0.2500 0.2500 0.2500 1 Os Os2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004868864
Na2PmSiSe4
data_[Na8Pm4Si4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.9368] _cell_length_b [8.4882] _cell_length_c [11.7002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Na2PmSiSe4] _chemical_formula_sum '[Na8 Pm4 Si4 Se16]' _cell_volume [788.2372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Na Na1 4 0.2500 0.2500 0.2500 1 Pm Pm2 4 0.0000 0.0000 0.0000 1 Si Si3 4 0.2500 0.2500 0.7500 1 Se Se4 8 0.0000 0.0370 0.7504 1 Se Se5 8 0.2498 0.2500 0.5219 1 ]
OQMD
1281781
RbTl2Rh
data_[Rb4Tl8Rh4] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4738] _cell_length_b [13.1005] _cell_length_c [8.0646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbTl2Rh] _chemical_formula_sum '[Rb4 Tl8 Rh4]' _cell_volume [472.6614] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.4540 0.7500 1 Tl Tl1 8 0.0000 0.1653 0.5487 1 Rh Rh2 4 0.0000 0.2802 0.2500 1 ]
OQMD
520723
ZrNpGa2
data_[Zr4Np4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Np 1.3600 1.7500 1.0000 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7996] _cell_length_b [6.7996] _cell_length_c [6.7996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrNpGa2] _chemical_formula_sum '[Zr4 Np4 Ga8]' _cell_volume [314.3818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Np Np1 4 0.0000 0.0000 0.5000 1 Ga Ga2 8 0.2500 0.2500 0.2500 1 ]
MP
mp-560944
Cs4Ba(PO3)6
data_[Cs8Ba2P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [11.7461] _cell_length_b [11.7461] _cell_length_c [9.2649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [159] _chemical_formula_structural [Cs4Ba(PO3)6] _chemical_formula_sum '[Cs8 Ba2 P12 O36]' _cell_volume [1107.0234] _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 6 0.0076 0.2369 0.0092 1 Cs Cs1 2 0.3333 0.6667 0.2498 1 Ba Ba2 2 0.3333 0.6667 0.7594 1 P P3 6 0.0034 0.5484 0.4943 1 P P4 6 0.0231 0.7143 0.7463 1 O O5 6 0.0229 0.6758 0.0848 1 O O6 6 0.0463 0.8361 0.2746 1 O O7 6 0.0475 0.6244 0.3392 1 O O8 6 0.1218 0.5450 0.5491 1 O O9 6 0.1259 0.5489 0.9807 1 O O10 6 0.1696 0.7806 0.7620 1 ]
OQMD
1352345
KZrAgSe3
data_[K4Zr4Ag4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8699] _cell_length_b [4.3557] _cell_length_c [17.1679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [KZrAgSe3] _chemical_formula_sum '[K4 Zr4 Ag4 Se12]' _cell_volume [588.4957] _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 0.1228 0.7500 0.8170 1 Zr Zr1 4 0.2440 0.7500 0.0455 1 Ag Ag2 4 0.0239 0.7500 0.3300 1 Se Se3 4 0.0038 0.7500 0.5744 1 Se Se4 4 0.1261 0.2500 0.9636 1 Se Se5 4 0.1866 0.7500 0.1955 1 ]
ALEX_SCAN
agm001435385
KLiRe2N
data_[K1Li1Re2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2795] _cell_length_b [4.2795] _cell_length_c [4.0171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KLiRe2N] _chemical_formula_sum '[K1 Li1 Re2 N1]' _cell_volume [73.5682] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Li Li1 1 0.0000 0.0000 0.0000 1 Re Re2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002557222
Sr3CrO
data_[Sr3Cr1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2797] _cell_length_b [5.2797] _cell_length_c [5.2797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sr3CrO] _chemical_formula_sum '[Sr3 Cr1 O1]' _cell_volume [147.1728] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.5000 1 Cr Cr1 1 0.5000 0.5000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004632555
NdDy3(YHo3)2
data_[Nd2Dy6Y4Ho12] 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 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1486] _cell_length_b [10.6394] _cell_length_c [11.7660] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9727] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdDy3(YHo3)2] _chemical_formula_sum '[Nd2 Dy6 Y4 Ho12]' _cell_volume [758.0723] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.1669 0.5000 1 Y Y2 4 0.0000 0.3333 0.0000 1 Dy Dy3 2 0.0000 0.5000 0.5000 1 Ho Ho4 8 0.2487 0.3334 0.7478 1 Ho Ho5 4 0.2488 0.0000 0.7480 1 ]
ALEX_PBE
agm002811558
CaLa2Fe
data_[Ca8La16Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.0315] _cell_length_b [11.0315] _cell_length_c [11.0315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CaLa2Fe] _chemical_formula_sum '[Ca8 La16 Fe8]' _cell_volume [1342.4806] _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 [ Ca Ca0 8 0.0000 0.0000 0.5000 1 La La1 16 0.1250 0.1250 0.1250 1 Fe Fe2 8 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002075482
CoHC
data_[Co1H1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.6799] _cell_length_b [2.6799] _cell_length_c [3.3018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoHC] _chemical_formula_sum '[Co1 H1 C1]' _cell_volume [23.7138] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 H H1 1 0.0000 0.0000 0.5000 1 C C2 1 0.5000 0.5000 0.0000 1 ]