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8.78k
ALEX_PBE
agm004995892
CsCeAuS2
data_[Cs2Ce2Au2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.9883] _cell_length_b [5.2603] _cell_length_c [8.0346] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5628] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [CsCeAuS2] _chemical_formula_sum '[Cs2 Ce2 Au2 S4]' _cell_volume [330.7739] _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 2 0.5000 0.1637 0.7500 1 Ce Ce1 2 0.0000 0.4926 0.2500 1 Au Au2 2 0.0000 0.0000 0.0000 1 S S3 4 0.2209 0.3242 0.0413 1 ]
ALEX_PBE
agm003666888
Ga4NiRh7
data_[Ga8Ni2Rh14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8288] _cell_length_b [4.4414] _cell_length_c [8.8287] _cell_angle_alpha [90.0000] _cell_angle_beta [126.4468] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ga4NiRh7] _chemical_formula_sum '[Ga8 Ni2 Rh14]' _cell_volume [373.1057] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0762 0.5000 0.7829 1 Ga Ga1 4 0.2141 0.5000 0.3359 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0745 0.0000 0.3291 1 Rh Rh4 4 0.1470 0.5000 0.5718 1 Rh Rh5 4 0.2104 0.0000 0.8712 1 Rh Rh6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005146494
PrSm5Y2Tm
data_[Pr4Sm20Y8Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7031] _cell_length_b [20.1906] _cell_length_c [10.6187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [PrSm5Y2Tm] _chemical_formula_sum '[Pr4 Sm20 Y8 Tm4]' _cell_volume [1222.7282] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.4136 0.4549 1 Sm Sm1 4 0.0000 0.0184 0.0216 1 Sm Sm2 4 0.0000 0.2807 0.3141 1 Sm Sm3 4 0.0000 0.2976 0.7072 1 Sm Sm4 4 0.0000 0.3866 0.0222 1 Sm Sm5 4 0.0000 0.4802 0.7406 1 Y Y6 4 0.0000 0.1132 0.7328 1 Y Y7 4 0.0000 0.1152 0.3191 1 Tm Tm8 4 0.0000 0.2002 0.0115 1 ]
ALEX_PBE
agm004963195
CaTl2PbI6
data_[Ca3Tl6Pb3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.5401] _cell_length_b [8.5401] _cell_length_c [21.9276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [CaTl2PbI6] _chemical_formula_sum '[Ca3 Tl6 Pb3 I18]' _cell_volume [1385.0025] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.6782 1 Tl Tl1 3 0.0000 0.0000 0.4745 1 Tl Tl2 3 0.0000 0.0000 0.9766 1 Pb Pb3 3 0.0000 0.0000 0.1787 1 I I4 9 0.0615 0.3386 0.7538 1 I I5 9 0.0659 0.7150 0.2563 1 ]
ALEX_PBE
agm003942221
CaTe2Au
data_[Ca2Te4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.1137] _cell_length_b [4.3102] _cell_length_c [4.8353] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0242] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CaTe2Au] _chemical_formula_sum '[Ca2 Te4 Au2]' _cell_volume [251.8427] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.2451 0.5000 0.7540 1 Te Te1 2 0.0294 0.0000 0.8826 1 Te Te2 2 0.2701 0.0000 0.2637 1 Au Au3 2 0.4555 0.0000 0.5997 1 ]
ALEX_PBE
agm001050137
NdPuSc
data_[Nd4Pu4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.1658] _cell_length_b [3.4410] _cell_length_c [10.1219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NdPuSc] _chemical_formula_sum '[Nd4 Pu4 Sc4]' _cell_volume [319.2359] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0749 0.2500 0.1504 1 Pu Pu1 4 0.0570 0.2500 0.5556 1 Sc Sc2 4 0.2382 0.2500 0.8638 1 ]
ALEX_PBE
agm004149096
TlAs2Ir
data_[Tl1As2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.8328] _cell_length_b [4.0245] _cell_length_c [5.2111] _cell_angle_alpha [90.0000] _cell_angle_beta [115.3455] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TlAs2Ir] _chemical_formula_sum '[Tl1 As2 Ir1]' _cell_volume [91.5978] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.0000 1 As As1 2 0.2129 0.0000 0.3671 1 Ir Ir2 1 0.0000 0.5000 0.5000 1 ]
OQMD
1623602
DyY4ErRh2
data_[Dy1Y4Er1Rh2] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1766] _cell_length_b [5.1766] _cell_length_c [7.3211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyY4ErRh2] _chemical_formula_sum '[Dy1 Y4 Er1 Rh2]' _cell_volume [196.1815] _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 4 0.0000 0.5000 0.2499 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 Er Er2 1 0.5000 0.5000 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005809147
Sc4InTc
data_[Sc16In4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.2000] _cell_length_b [12.1532] _cell_length_c [5.8204] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9104] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sc4InTc] _chemical_formula_sum '[Sc16 In4 Tc4]' _cell_volume [551.9266] _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 8 0.1067 0.1693 0.0512 1 Sc Sc1 8 0.2204 0.4184 0.3807 1 In In2 4 0.0000 0.3741 0.7500 1 Tc Tc3 4 0.0000 0.0013 0.2500 1 ]
OQMD
360449
Ti2Be2O5
data_[Ti2Be2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3971] _cell_length_b [3.3971] _cell_length_c [6.3716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2Be2O5] _chemical_formula_sum '[Ti2 Be2 O5]' _cell_volume [73.5321] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Ti Ti1 1 0.0000 0.0000 0.5000 1 Be Be2 2 0.5000 0.5000 0.2518 1 O O3 4 0.0000 0.5000 0.1944 1 O O4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001487255
Hg2PdPtW
data_[Hg2Pd1Pt1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0091] _cell_length_b [5.0091] _cell_length_c [4.8361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hg2PdPtW] _chemical_formula_sum '[Hg2 Pd1 Pt1 W1]' _cell_volume [121.3408] _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 [ Hg Hg0 2 0.0000 0.5000 0.0000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002247937
Gd2CdAg2
data_[Gd4Cd2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7840] _cell_length_b [7.7840] _cell_length_c [3.8593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Gd2CdAg2] _chemical_formula_sum '[Gd4 Cd2 Ag4]' _cell_volume [233.8423] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.1735 0.6735 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.1264 0.3736 0.0000 1 ]
ALEX_PBE
agm005696528
Np3Si4Au7
data_[Np6Si8Au14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.1346] _cell_length_b [4.3361] _cell_length_c [9.4282] _cell_angle_alpha [90.0000] _cell_angle_beta [125.0936] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Np3Si4Au7] _chemical_formula_sum '[Np6 Si8 Au14]' _cell_volume [539.7031] _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 [ Np Np0 4 0.1947 0.5000 0.2010 1 Np Np1 2 0.0000 0.0000 0.5000 1 Si Si2 4 0.1265 0.0000 0.3408 1 Si Si3 4 0.1622 0.5000 0.7791 1 Au Au4 4 0.0110 0.5000 0.8011 1 Au Au5 4 0.1579 0.0000 0.9214 1 Au Au6 4 0.1712 0.5000 0.5247 1 Au Au7 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001045065
HfHgC
data_[Hf6Hg6C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7592] _cell_length_b [3.7592] _cell_length_c [29.3216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfHgC] _chemical_formula_sum '[Hf6 Hg6 C6]' _cell_volume [358.8427] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 6 0.0000 0.0000 0.3730 1 Hg Hg1 6 0.0000 0.0000 0.1261 1 C C2 6 0.0000 0.0000 0.2986 1 ]
ALEX_PBE
agm003887450
AsSe2Cl
data_[As2Se4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.4202] _cell_length_b [3.7300] _cell_length_c [5.6582] _cell_angle_alpha [90.0000] _cell_angle_beta [98.2446] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AsSe2Cl] _chemical_formula_sum '[As2 Se4 Cl2]' _cell_volume [238.5333] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 2 0.4836 0.0000 0.6005 1 Se Se1 2 0.0168 0.0000 0.9386 1 Se Se2 2 0.1491 0.0000 0.6374 1 Cl Cl3 2 0.3505 0.5000 0.3234 1 ]
ALEX_PBE
agm004760606
LiCr2SeO3
data_[Li6Cr12Se6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.2068] _cell_length_b [6.2068] _cell_length_c [15.5434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiCr2SeO3] _chemical_formula_sum '[Li6 Cr12 Se6 O18]' _cell_volume [518.5806] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.4236 1 Cr Cr1 9 0.0000 0.5000 0.5000 1 Cr Cr2 3 -0.0000 -0.0000 0.0000 1 Se Se3 6 0.0000 0.0000 0.2743 1 O O4 18 0.0468 0.5234 0.7605 1 ]
ALEX_PBE
agm005483721
Ca4IrSe
data_[Ca16Ir4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.6582] _cell_length_b [8.6582] _cell_length_c [8.6582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ca4IrSe] _chemical_formula_sum '[Ca16 Ir4 Se4]' _cell_volume [649.0577] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 16 0.1259 0.1259 0.8741 1 Ir Ir1 4 0.0000 0.0000 0.5000 1 Se Se2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005880762
La(Nd4Y)3
data_[La1Nd12Y3] 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 [P4/mmm] _cell_length_a [5.1832] _cell_length_b [5.1832] _cell_length_c [20.7219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La(Nd4Y)3] _chemical_formula_sum '[La1 Nd12 Y3]' _cell_volume [556.7110] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.5000 0.1274 1 Nd Nd2 4 0.0000 0.5000 0.3758 1 Nd Nd3 2 0.5000 0.5000 0.2526 1 Nd Nd4 1 0.5000 0.5000 0.0000 1 Nd Nd5 1 0.5000 0.5000 0.5000 1 Y Y6 2 0.0000 0.0000 0.2515 1 Y Y7 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002363644
Sm3AlO
data_[Sm12Al4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6583] _cell_length_b [12.4874] _cell_length_c [9.7027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm3AlO] _chemical_formula_sum '[Sm12 Al4 O4]' _cell_volume [443.2492] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.1271 0.0450 1 Sm Sm1 4 0.0000 0.4554 0.2500 1 Al Al2 4 0.0000 0.2430 0.7500 1 O O3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002999877
KNa2I2
data_[K2Na4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.3033] _cell_length_b [9.3033] _cell_length_c [4.6463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [KNa2I2] _chemical_formula_sum '[K2 Na4 I4]' _cell_volume [402.1422] _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 0.0000 1 Na Na1 4 0.1534 0.6534 0.5000 1 I I2 4 0.1574 0.3426 0.0000 1 ]
ALEX_PBE
agm005156443
Ba2PuGaSe5
data_[Ba8Pu4Ga4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.2850] _cell_length_b [19.1762] _cell_length_c [13.4338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ba2PuGaSe5] _chemical_formula_sum '[Ba8 Pu4 Ga4 Se20]' _cell_volume [1103.8695] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.1201 0.6861 1 Ba Ba1 4 0.0000 0.1262 0.3286 1 Pu Pu2 4 0.0000 0.2013 0.0253 1 Ga Ga3 4 0.0000 0.4420 0.4290 1 Se Se4 4 0.0000 0.0429 0.0305 1 Se Se5 4 0.0000 0.2970 0.6681 1 Se Se6 4 0.0000 0.3165 0.3746 1 Se Se7 4 0.0000 0.3489 0.0094 1 Se Se8 4 0.0000 0.4990 0.7725 1 ]
OQMD
869069
PrHgGe
data_[Pr4Hg4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9035] _cell_length_b [6.9035] _cell_length_c [6.9035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrHgGe] _chemical_formula_sum '[Pr4 Hg4 Ge4]' _cell_volume [329.0149] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.2500 0.2500 0.7500 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
OQMD
323607
TcS3
data_[Tc2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.9916] _cell_length_b [7.9916] _cell_length_c [2.8766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TcS3] _chemical_formula_sum '[Tc2 S6]' _cell_volume [159.1029] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.3333 0.6667 0.7500 1 S S1 6 0.1996 0.3992 0.2500 1 ]
ALEX_PBE
agm001501619
YScTl2Si
data_[Y1Sc1Tl2Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7399] _cell_length_b [5.7399] _cell_length_c [5.3394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YScTl2Si] _chemical_formula_sum '[Y1 Sc1 Tl2 Si1]' _cell_volume [175.9162] _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 Sc Sc1 1 0.0000 0.0000 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 Si Si3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003873176
YPtPb2
data_[Y1Pt1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5897] _cell_length_b [4.5897] _cell_length_c [4.5921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YPtPb2] _chemical_formula_sum '[Y1 Pt1 Pb2]' _cell_volume [96.7317] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.5000 0.5000 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005569593
La7(DyHo)2
data_[La14Dy4Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.7604] _cell_length_b [12.1602] _cell_length_c [9.7924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La7(DyHo)2] _chemical_formula_sum '[La14 Dy4 Ho4]' _cell_volume [805.0132] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2500 0.2500 0.3180 1 La La1 4 0.0000 0.5000 0.1746 1 La La2 2 0.0000 0.0000 0.0000 1 Dy Dy3 4 0.0000 0.2679 0.0000 1 Ho Ho4 4 0.2479 0.5000 0.5000 1 ]
ALEX_PBE
agm005184013
AcPrCdHg
data_[Ac1Pr1Cd1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9645] _cell_length_b [3.9645] _cell_length_c [7.9523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AcPrCdHg] _chemical_formula_sum '[Ac1 Pr1 Cd1 Hg1]' _cell_volume [124.9867] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.1086 1 Pr Pr1 1 0.0000 0.0000 0.6044 1 Cd Cd2 1 0.5000 0.5000 0.8374 1 Hg Hg3 1 0.5000 0.5000 0.3776 1 ]
ALEX_SCAN
agm002338461
SrGa4Rh
data_[Sr4Ga16Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2305] _cell_length_b [16.0316] _cell_length_c [6.6406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrGa4Rh] _chemical_formula_sum '[Sr4 Ga16 Rh4]' _cell_volume [450.3743] _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 0.0000 0.1196 0.2500 1 Ga Ga1 8 0.0000 0.3150 0.0532 1 Ga Ga2 4 0.0000 0.0701 0.7500 1 Ga Ga3 4 0.0000 0.5000 0.0000 1 Rh Rh4 4 0.0000 0.2222 0.7500 1 ]
OQMD
437016
YbTm2Pb
data_[Yb4Tm8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Tm 1.2500 1.7500 1.0950 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6571] _cell_length_b [7.6571] _cell_length_c [7.6571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbTm2Pb] _chemical_formula_sum '[Yb4 Tm8 Pb4]' _cell_volume [448.9518] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Tm Tm1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004093497
YCoAg2
data_[Y1Co1Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.5971] _cell_length_b [3.7492] _cell_length_c [5.6732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [YCoAg2] _chemical_formula_sum '[Y1 Co1 Ag2]' _cell_volume [76.5090] _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 0.5000 0.5000 1 Co Co1 1 0.0000 0.5000 0.0000 1 Ag Ag2 2 0.5000 0.0000 0.2309 1 ]
ALEX_PBE
agm003440100
Pa2Zn3In
data_[Pa4Zn6In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.7782] _cell_length_b [5.7782] _cell_length_c [8.4591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Pa2Zn3In] _chemical_formula_sum '[Pa4 Zn6 In2]' _cell_volume [244.5914] _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 [ Pa Pa0 4 0.3333 0.6667 0.9090 1 Zn Zn1 6 0.1835 0.3669 0.2500 1 In In2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003863135
FeAs2Cl
data_[Fe1As2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.3630] _cell_length_b [3.4203] _cell_length_c [7.4488] _cell_angle_alpha [90.0000] _cell_angle_beta [92.4942] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [FeAs2Cl] _chemical_formula_sum '[Fe1 As2 Cl1]' _cell_volume [111.0505] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.7111 0.5000 0.1764 1 As As1 1 0.1995 0.5000 0.0279 1 As As2 1 0.8545 0.0000 0.9068 1 Cl Cl3 1 0.7349 0.0000 0.3889 1 ]
ALEX_PBE
agm005816945
HgIBr4
data_[Hg4I4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.6147] _cell_length_b [15.6378] _cell_length_c [8.6362] _cell_angle_alpha [90.0000] _cell_angle_beta [117.8636] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [HgIBr4] _chemical_formula_sum '[Hg4 I4 Br16]' _cell_volume [1028.5428] _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 [ Hg Hg0 4 0.0000 0.0272 0.7500 1 I I1 4 0.0000 0.2564 0.2500 1 Br Br2 8 0.1634 0.2444 0.6729 1 Br Br3 8 0.2492 0.4720 0.9540 1 ]
ALEX_PBE
agm001522156
HfZnInBi2
data_[Hf1Zn1In1Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7685] _cell_length_b [5.7685] _cell_length_c [4.7717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfZnInBi2] _chemical_formula_sum '[Hf1 Zn1 In1 Bi2]' _cell_volume [158.7821] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 In In2 1 0.0000 0.0000 0.0000 1 Bi Bi3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004667739
Cs3Cd(AsO4)2
data_[Cs3Cd1As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.1644] _cell_length_b [6.1644] _cell_length_c [8.4776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs3Cd(AsO4)2] _chemical_formula_sum '[Cs3 Cd1 As2 O8]' _cell_volume [278.9868] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.7259 1 Cs Cs1 1 0.0000 0.0000 0.0000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 As As3 2 0.3333 0.6667 0.2794 1 O O4 6 0.1782 0.8218 0.3381 1 O O5 2 0.3333 0.6667 0.0764 1 ]
ALEX_PBE
agm001027865
TbCuOs
data_[Tb4Cu4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3283] _cell_length_b [5.3957] _cell_length_c [5.1055] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7094] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbCuOs] _chemical_formula_sum '[Tb4 Cu4 Os4]' _cell_volume [221.9103] _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 0.1517 0.5000 0.4052 1 Cu Cu1 4 0.2500 0.2500 0.0000 1 Os Os2 4 0.0058 0.0000 0.2638 1 ]
ALEX_PBE
agm005094987
KUAlO6
data_[K1U1Al1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.2951] _cell_length_b [5.2951] _cell_length_c [6.0341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [KUAlO6] _chemical_formula_sum '[K1 U1 Al1 O6]' _cell_volume [146.5189] _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 0.6667 0.3333 0.0000 1 U U1 1 0.0000 0.0000 0.5000 1 Al Al2 1 0.3333 0.6667 0.5000 1 O O3 6 0.0528 0.3503 0.6785 1 ]
ALEX_PBE
agm001403081
GdLuHgRh
data_[Gd4Lu4Hg4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1117] _cell_length_b [7.1117] _cell_length_c [7.1117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdLuHgRh] _chemical_formula_sum '[Gd4 Lu4 Hg4 Rh4]' _cell_volume [359.6849] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Lu Lu1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004937681
CrCoAg2F6
data_[Cr2Co2Ag4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.6971] _cell_length_b [5.7562] _cell_length_c [8.4999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CrCoAg2F6] _chemical_formula_sum '[Cr2 Co2 Ag4 F12]' _cell_volume [278.7430] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.5000 1 Co Co1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.5000 0.2428 1 F F3 8 0.2494 0.2553 0.0000 1 F F4 4 0.0000 0.0000 0.2369 1 ]
ALEX_PBE
agm001264901
PaCoSe
data_[Pa1Co1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.9916] _cell_length_b [3.9916] _cell_length_c [3.8770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PaCoSe] _chemical_formula_sum '[Pa1 Co1 Se1]' _cell_volume [53.4967] _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 [ Pa Pa0 1 0.0000 0.0000 0.3487 1 Co Co1 1 0.6667 0.3333 0.8013 1 Se Se2 1 0.3333 0.6667 0.8500 1 ]
OQMD
462378
PmPrPu2
data_[Pm4Pr4Pu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8394] _cell_length_b [7.8394] _cell_length_c [7.8394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmPrPu2] _chemical_formula_sum '[Pm4 Pr4 Pu8]' _cell_volume [481.7800] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.0000 0.5000 1 Pu Pu2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005195421
HfScAlIn
data_[Hf1Sc1Al1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0532] _cell_length_b [3.0532] _cell_length_c [8.7944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfScAlIn] _chemical_formula_sum '[Hf1 Sc1 Al1 In1]' _cell_volume [81.9802] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.3418 1 Sc Sc1 1 0.0000 0.0000 0.8017 1 Al Al2 1 0.5000 0.5000 0.5688 1 In In3 1 0.5000 0.5000 0.0724 1 ]
QE_TB
JQE-445491
FeCu
data_[Fe1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [FeCu] _chemical_formula_sum '[Fe1 Cu1]' _cell_volume [237.0956] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.0000 0.0000 0.2117 1 ]
ALEX_PBE
agm003762687
YErBr6
data_[Y3Er3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.0328] _cell_length_b [7.0328] _cell_length_c [19.1336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [YErBr6] _chemical_formula_sum '[Y3 Er3 Br18]' _cell_volume [819.5624] _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 3 0.0000 0.0000 0.0000 1 Er Er1 3 -0.0000 0.0000 0.5000 1 Br Br2 18 0.0022 0.3443 0.2496 1 ]
ALEX_PBE
agm001279461
DyTmN
data_[Dy1Tm1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4625] _cell_length_b [3.4625] _cell_length_c [5.9132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [DyTmN] _chemical_formula_sum '[Dy1 Tm1 N1]' _cell_volume [61.3950] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.3333 0.6667 0.1052 1 Tm Tm1 1 0.6667 0.3333 0.5551 1 N N2 1 0.0000 0.0000 0.3397 1 ]
ALEX_PBE
agm003936082
Ni2AsAu
data_[Ni2As1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9876] _cell_length_b [2.9876] _cell_length_c [6.2321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ni2AsAu] _chemical_formula_sum '[Ni2 As1 Au1]' _cell_volume [55.6260] _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 2 0.0000 0.0000 0.2142 1 As As1 1 0.5000 0.5000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005722413
Pm3Ho5Bi8
data_[Pm9Ho15Bi24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0187] _cell_length_b [9.0187] _cell_length_c [22.0506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm3Ho5Bi8] _chemical_formula_sum '[Pm9 Ho15 Bi24]' _cell_volume [1553.2290] _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 0.5000 1 Ho Ho1 9 0.0000 0.5000 0.0000 1 Ho Ho2 3 -0.0000 -0.0000 0.5000 1 Ho Ho3 3 0.0000 0.0000 0.0000 1 Bi Bi4 18 0.0035 0.5018 0.2518 1 Bi Bi5 6 0.0000 0.0000 0.2527 1 ]
OQMD
1339848
RhPb2
data_[Rh2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.1931] _cell_length_b [5.3340] _cell_length_c [6.5065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [RhPb2] _chemical_formula_sum '[Rh2 Pb4]' _cell_volume [145.5250] _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 [ Rh Rh0 2 0.0000 0.1141 0.6998 1 Pb Pb1 2 0.0000 0.3892 0.3424 1 Pb Pb2 2 0.5000 0.1401 0.9908 1 ]
ALEX_PBE
agm004623796
K3Li2RuO6
data_[K6Li4Ru2O12] 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 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.5684] _cell_length_b [9.7077] _cell_length_c [6.1710] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6286] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Li2RuO6] _chemical_formula_sum '[K6 Li4 Ru2 O12]' _cell_volume [319.6285] _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 0.1774 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Li Li2 4 0.0000 0.3276 0.0000 1 Ru Ru3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2080 0.1443 0.1779 1 O O5 4 0.2187 0.0000 0.8089 1 ]
ALEX_SCAN
agm004362271
NiMoAs2
data_[Ni2Mo2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3953] _cell_length_b [4.5186] _cell_length_c [7.4092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NiMoAs2] _chemical_formula_sum '[Ni2 Mo2 As4]' _cell_volume [113.6716] _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 [ Ni Ni0 2 0.0000 0.0000 0.5000 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.5000 0.2198 1 ]
ALEX_PBE
agm006133320
NdSc5Ga6
data_[Nd2Sc10Ga12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.8603] _cell_length_b [6.7622] _cell_length_c [14.5709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NdSc5Ga6] _chemical_formula_sum '[Nd2 Sc10 Ga12]' _cell_volume [478.8984] _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 Sc Sc1 4 0.0000 0.0000 0.3300 1 Sc Sc2 4 0.0000 0.5000 0.3397 1 Sc Sc3 2 0.0000 0.5000 0.0000 1 Ga Ga4 8 0.0000 0.2630 0.8267 1 Ga Ga5 4 0.0000 0.2233 0.5000 1 ]
ALEX_PBE
agm005473302
Zn5Cl
data_[Zn10Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2524] _cell_length_b [13.2772] _cell_length_c [3.0636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Zn5Cl] _chemical_formula_sum '[Zn10 Cl2]' _cell_volume [213.6462] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.1714 0.5000 1 Zn Zn1 4 0.0000 0.3329 0.0000 1 Zn Zn2 2 0.0000 0.5000 0.5000 1 Cl Cl3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003566346
Ba3BiS5
data_[Ba12Bi4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.5120] _cell_length_b [8.5120] _cell_length_c [15.3080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ba3BiS5] _chemical_formula_sum '[Ba12 Bi4 S20]' _cell_volume [1109.1203] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.1578 0.6578 0.5000 1 Ba Ba1 4 0.0000 0.0000 0.2500 1 Bi Bi2 4 0.0000 0.5000 0.2500 1 S S3 16 0.1631 0.3369 0.3582 1 S S4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003471343
Ho5In2Ir
data_[Ho20In8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5365] _cell_length_b [16.2061] _cell_length_c [12.2310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho5In2Ir] _chemical_formula_sum '[Ho20 In8 Ir4]' _cell_volume [1097.4176] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.0000 0.2059 0.5679 1 Ho Ho1 8 0.0000 0.4288 0.6019 1 Ho Ho2 4 0.0000 0.1993 0.2500 1 In In3 8 0.0000 0.3757 0.1328 1 Ir Ir4 4 0.0000 0.3090 0.7500 1 ]
ALEX_PBE
agm002873507
YS2O
data_[Y4S8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.9570] _cell_length_b [4.9570] _cell_length_c [13.7960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [YS2O] _chemical_formula_sum '[Y4 S8 O4]' _cell_volume [338.9946] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 S S1 8 0.1728 0.2500 0.6250 1 O O2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003050719
KTlC
data_[K4Tl4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.4610] _cell_length_b [3.8724] _cell_length_c [8.4545] _cell_angle_alpha [90.0000] _cell_angle_beta [124.4968] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KTlC] _chemical_formula_sum '[K4 Tl4 C4]' _cell_volume [363.2109] _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 2 0.0648 0.5000 0.7284 1 K K1 2 0.4413 0.0000 0.0498 1 Tl Tl2 2 0.2000 0.0000 0.5037 1 Tl Tl3 2 0.2879 0.5000 0.2511 1 C C4 2 0.3676 0.5000 0.5842 1 C C5 2 0.3880 0.5000 0.7517 1 ]
ALEX_PBE
agm002318033
Np2SiIr
data_[Np4Si2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6829] _cell_length_b [3.6829] _cell_length_c [9.5730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Np2SiIr] _chemical_formula_sum '[Np4 Si2 Ir2]' _cell_volume [129.8449] _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 [ Np Np0 4 0.0000 0.5000 0.2500 1 Si Si1 2 0.0000 0.0000 0.0000 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001069260
Cr(WN2)2
data_[Cr2W4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7154] _cell_length_b [3.7154] _cell_length_c [10.6034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cr(WN2)2] _chemical_formula_sum '[Cr2 W4 N8]' _cell_volume [146.3747] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.0000 1 W W1 4 0.0000 0.0000 0.3600 1 N N2 4 0.0000 0.0000 0.1857 1 N N3 4 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm004061143
AlOsRh
data_[Al1Os1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.7377] _cell_length_b [2.7377] _cell_length_c [6.3182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AlOsRh] _chemical_formula_sum '[Al1 Os1 Rh1]' _cell_volume [41.0109] _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 0.0050 1 Os Os1 1 0.3333 0.6667 0.6689 1 Rh Rh2 1 0.6667 0.3333 0.3261 1 ]
ALEX_PBE
agm001349356
AcHoZnAg
data_[Ac4Ho4Zn4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5589] _cell_length_b [7.5589] _cell_length_c [7.5589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcHoZnAg] _chemical_formula_sum '[Ac4 Ho4 Zn4 Ag4]' _cell_volume [431.8873] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003467963
PmHo5Tm2
data_[Pm2Ho10Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.0622] _cell_length_b [14.1280] _cell_length_c [4.9816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [PmHo5Tm2] _chemical_formula_sum '[Pm2 Ho10 Tm4]' _cell_volume [497.0390] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.0000 1 Ho Ho1 4 0.0005 0.2491 0.0000 1 Ho Ho2 4 0.2491 0.8741 0.5000 1 Ho Ho3 2 0.0000 0.0000 0.0000 1 Tm Tm4 4 0.2498 0.1256 0.5000 1 ]
OQMD
1109332
CuBi2Pt
data_[Cu4Bi8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0993] _cell_length_b [7.0993] _cell_length_c [7.0993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CuBi2Pt] _chemical_formula_sum '[Cu4 Bi8 Pt4]' _cell_volume [357.8012] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
OQMD
1076076
BeSnPO
data_[Be2Sn2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6716] _cell_length_b [3.6716] _cell_length_c [8.7789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BeSnPO] _chemical_formula_sum '[Be2 Sn2 P2 O2]' _cell_volume [118.3462] _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 0.5000 1 Sn Sn1 2 0.0000 0.5000 0.8608 1 P P2 2 0.0000 0.5000 0.3575 1 O O3 2 0.0000 0.0000 0.0000 1 ]
OQMD
448503
RbBMo2
data_[Rb4B4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2511] _cell_length_b [6.2511] _cell_length_c [6.2511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbBMo2] _chemical_formula_sum '[Rb4 B4 Mo8]' _cell_volume [244.2735] _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 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.5000 1 Mo Mo2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm001719048
BaLiN2F
data_[Ba1Li1N2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8015] _cell_length_b [4.8015] _cell_length_c [4.9790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaLiN2F] _chemical_formula_sum '[Ba1 Li1 N2 F1]' _cell_volume [114.7871] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.0000 1 Li Li1 1 0.0000 0.0000 0.5000 1 N N2 2 0.0000 0.5000 0.0000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002135865
Ca2Al3Si2
data_[Ca4Al6Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2977] _cell_length_b [4.0691] _cell_length_c [6.6777] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4302] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Al3Si2] _chemical_formula_sum '[Ca4 Al6 Si4]' _cell_volume [274.2668] _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 0.1262 0.5000 0.3339 1 Al Al1 4 0.1869 0.5000 0.8704 1 Al Al2 2 0.0000 0.0000 0.0000 1 Si Si3 4 0.0851 0.0000 0.6497 1 ]
ALEX_PBE
agm004250470
YTl2Ag
data_[Y3Tl6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5469] _cell_length_b [3.5469] _cell_length_c [28.6828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YTl2Ag] _chemical_formula_sum '[Y3 Tl6 Ag3]' _cell_volume [312.5086] _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 3 0.0000 0.0000 0.0000 1 Tl Tl1 6 0.0000 0.0000 0.7571 1 Ag Ag2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002458215
CrCu3Ge
data_[Cr1Cu3Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3944] _cell_length_b [4.3944] _cell_length_c [4.3944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrCu3Ge] _chemical_formula_sum '[Cr1 Cu3 Ge1]' _cell_volume [84.8617] _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 0.0000 1 Cu Cu1 3 0.0000 0.5000 0.5000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006101100
V5GaFe6
data_[V10Ga2Fe12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0671] _cell_length_b [5.7287] _cell_length_c [12.1848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [V5GaFe6] _chemical_formula_sum '[V10 Ga2 Fe12]' _cell_volume [283.8926] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.3333 1 V V1 4 0.0000 0.5000 0.3355 1 V V2 2 0.0000 0.5000 0.0000 1 Ga Ga3 2 0.0000 0.0000 0.0000 1 Fe Fe4 8 0.0000 0.2537 0.8298 1 Fe Fe5 4 0.0000 0.2418 0.5000 1 ]
ALEX_SCAN
agm004217945
Ba2TlCo
data_[Ba4Tl2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8393] _cell_length_b [5.6211] _cell_length_c [11.1788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ba2TlCo] _chemical_formula_sum '[Ba4 Tl2 Co2]' _cell_volume [241.2521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0189 1 Ba Ba1 2 0.0000 0.5000 0.2026 1 Tl Tl2 2 0.0000 0.5000 0.8116 1 Co Co3 2 0.0000 0.0000 0.4669 1 ]
ALEX_PBE
agm005207460
CaPmNiPd
data_[Ca2Pm2Ni2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2334] _cell_length_b [3.9421] _cell_length_c [10.9402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CaPmNiPd] _chemical_formula_sum '[Ca2 Pm2 Ni2 Pd2]' _cell_volume [182.5765] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.5000 0.0000 0.8569 1 Pm Pm1 2 0.0000 0.0000 0.1377 1 Ni Ni2 2 0.5000 0.0000 0.5768 1 Pd Pd3 2 0.0000 0.0000 0.4286 1 ]
ALEX_PBE
agm003744669
CuSn4Rh
data_[Cu4Sn16Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.3871] _cell_length_b [6.5357] _cell_length_c [12.8530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [CuSn4Rh] _chemical_formula_sum '[Cu4 Sn16 Rh4]' _cell_volume [536.5350] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.2500 0.8741 1 Sn Sn1 8 0.2488 0.0000 0.0000 1 Sn Sn2 8 0.2500 0.0026 0.2500 1 Rh Rh3 4 0.0000 0.2500 0.3768 1 ]
ALEX_PBE
agm001745287
CsAuIO2
data_[Cs1Au1I1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7303] _cell_length_b [4.7303] _cell_length_c [5.4910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsAuIO2] _chemical_formula_sum '[Cs1 Au1 I1 O2]' _cell_volume [122.8636] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Au Au1 1 0.5000 0.5000 0.0000 1 I I2 1 0.5000 0.5000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005857772
Ca2SnPb9
data_[Ca2Sn1Pb9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9089] _cell_length_b [4.9089] _cell_length_c [15.1630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2SnPb9] _chemical_formula_sum '[Ca2 Sn1 Pb9]' _cell_volume [365.3936] _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 0.3438 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.5000 0.1687 1 Pb Pb3 2 0.0000 0.5000 0.5000 1 Pb Pb4 2 0.5000 0.5000 0.3316 1 Pb Pb5 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002307047
Th(SnPd)2
data_[Th2Sn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3298] _cell_length_b [6.7003] _cell_length_c [5.8877] _cell_angle_alpha [90.0000] _cell_angle_beta [119.3288] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th(SnPd)2] _chemical_formula_sum '[Th2 Sn4 Pd4]' _cell_volume [217.6976] _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 Sn Sn1 4 0.0993 0.5000 0.2678 1 Pd Pd2 4 0.0000 0.2102 0.5000 1 ]
ALEX_PBE
agm004518307
LiAc2Zn4Pt3
data_[Li1Ac2Zn4Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3892] _cell_length_b [4.3892] _cell_length_c [10.7354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [LiAc2Zn4Pt3] _chemical_formula_sum '[Li1 Ac2 Zn4 Pt3]' _cell_volume [206.8199] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0000 1 Ac Ac1 2 0.0000 0.5000 0.2538 1 Zn Zn2 2 0.0000 0.5000 0.8778 1 Zn Zn3 1 0.0000 0.0000 0.5000 1 Zn Zn4 1 0.5000 0.5000 0.5000 1 Pt Pt5 2 0.0000 0.5000 0.6372 1 Pt Pt6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005438617
CoPb2
data_[Co2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5321] _cell_length_b [4.5321] _cell_length_c [8.1914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CoPb2] _chemical_formula_sum '[Co2 Pb4]' _cell_volume [145.7098] _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 0.3333 0.6667 0.2500 1 Pb Pb1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm005196083
SmDyHoAl
data_[Sm1Dy1Ho1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5196] _cell_length_b [3.5196] _cell_length_c [9.0555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SmDyHoAl] _chemical_formula_sum '[Sm1 Dy1 Ho1 Al1]' _cell_volume [112.1751] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0723 1 Dy Dy1 1 0.5000 0.5000 0.7823 1 Ho Ho2 1 0.5000 0.5000 0.3600 1 Al Al3 1 0.0000 0.0000 0.5701 1 ]
ALEX_SCAN
agm002253734
SrAsPd
data_[Sr4As4Pd4] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5662] _cell_length_b [6.5662] _cell_length_c [6.5662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrAsPd] _chemical_formula_sum '[Sr4 As4 Pd4]' _cell_volume [283.0977] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.7500 1 As As1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004922253
Sr2TiNbO6
data_[Sr2Ti1Nb1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0260] _cell_length_b [4.0260] _cell_length_c [8.0380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2TiNbO6] _chemical_formula_sum '[Sr2 Ti1 Nb1 O6]' _cell_volume [130.2845] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.2336 1 Ti Ti1 1 0.5000 0.5000 0.0000 1 Nb Nb2 1 0.5000 0.5000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 O O4 2 0.0000 0.5000 0.5000 1 O O5 2 0.5000 0.5000 0.2469 1 ]
ALEX_PBE
agm001610420
LiZnCd2H
data_[Li1Zn1Cd2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8308] _cell_length_b [4.8308] _cell_length_c [3.3097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZnCd2H] _chemical_formula_sum '[Li1 Zn1 Cd2 H1]' _cell_volume [77.2381] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Cd Cd2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005749840
K3Na2Au
data_[K12Na8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [21.9350] _cell_length_b [6.5702] _cell_length_c [8.3040] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4317] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [K3Na2Au] _chemical_formula_sum '[K12 Na8 Au4]' _cell_volume [1176.9655] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1175 0.0018 0.5560 1 K K1 4 0.0000 0.4785 0.2500 1 Na Na2 8 0.2177 0.4979 0.1121 1 Au Au3 4 0.0000 0.0229 0.7500 1 ]
ALEX_PBE
agm001486363
HfCdMoF2
data_[Hf1Cd1Mo1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1511] _cell_length_b [4.1511] _cell_length_c [6.0641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfCdMoF2] _chemical_formula_sum '[Hf1 Cd1 Mo1 F2]' _cell_volume [104.4937] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001168186
Zr12Tl5In3
data_[Zr96Tl40In24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.8605] _cell_length_b [16.8605] _cell_length_c [16.8605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Zr12Tl5In3] _chemical_formula_sum '[Zr96 Tl40 In24]' _cell_volume [4793.0670] _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 [ Zr Zr0 96 0.0059 0.5750 0.3477 1 Tl Tl1 24 0.0000 0.2500 0.3750 1 Tl Tl2 16 0.0000 0.0000 0.0000 1 In In3 24 0.0000 0.2500 0.1250 1 ]
ALEX_PBE
agm003030668
Zr2In2Sn
data_[Zr4In4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5204] _cell_length_b [7.5204] _cell_length_c [4.1797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zr2In2Sn] _chemical_formula_sum '[Zr4 In4 Sn2]' _cell_volume [236.3906] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1725 0.6725 0.5000 1 In In1 4 0.1308 0.3692 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002718046
InMoO2
data_[In4Mo4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8163] _cell_length_b [5.8163] _cell_length_c [5.8163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [InMoO2] _chemical_formula_sum '[In4 Mo4 O8]' _cell_volume [196.7603] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.5000 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 O O2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003400734
Li(SmRh)2
data_[Li4Sm8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.2482] _cell_length_b [5.4492] _cell_length_c [7.8134] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5368] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li(SmRh)2] _chemical_formula_sum '[Li4 Sm8 Rh8]' _cell_volume [418.2817] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1354 0.2500 1 Sm Sm1 8 0.1471 0.3504 0.6503 1 Rh Rh2 8 0.1317 0.1451 0.0096 1 ]
OQMD
1618827
MnVI6
data_[Mn1V1I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [7.3445] _cell_length_b [7.3445] _cell_length_c [6.6402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [MnVI6] _chemical_formula_sum '[Mn1 V1 I6]' _cell_volume [310.1985] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 I I2 6 0.0000 0.3011 0.2463 1 ]
ALEX_PBE
agm004983473
Pm6PrHoEr2
data_[Pm24Pr4Ho4Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3141] _cell_length_b [15.1936] _cell_length_c [9.6156] _cell_angle_alpha [90.0000] _cell_angle_beta [96.6066] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pm6PrHoEr2] _chemical_formula_sum '[Pm24 Pr4 Ho4 Er8]' _cell_volume [1351.6994] _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 0.0629 0.1784 0.4443 1 Pm Pm1 8 0.0954 0.3891 0.6173 1 Pm Pm2 8 0.2160 0.2244 0.8157 1 Pr Pr3 4 0.0000 0.0302 0.7500 1 Ho Ho4 4 0.0000 0.4107 0.2500 1 Er Er5 8 0.2477 0.4509 0.9508 1 ]
ALEX_PBE
agm003419846
Ho3CoPb2
data_[Ho12Co4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.4787] _cell_length_b [6.1932] _cell_length_c [8.6077] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7173] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ho3CoPb2] _chemical_formula_sum '[Ho12 Co4 Pb8]' _cell_volume [626.2202] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.1547 0.1078 0.6314 1 Ho Ho1 4 0.0000 0.3097 0.2500 1 Co Co2 4 0.0000 0.1303 0.7500 1 Pb Pb3 8 0.1424 0.3737 0.0074 1 ]
ALEX_PBE
agm004715713
Pr8PRh3Br4
data_[Pr24P3Rh9Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4120] _cell_length_b [8.4120] _cell_length_c [23.2116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr8PRh3Br4] _chemical_formula_sum '[Pr24 P3 Rh9 Br12]' _cell_volume [1422.4332] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 18 0.0071 0.5035 0.2675 1 Pr Pr1 6 0.0000 0.0000 0.2671 1 P P2 3 -0.0000 -0.0000 0.0000 1 Rh Rh3 9 0.0000 0.5000 0.0000 1 Br Br4 9 0.0000 0.5000 0.5000 1 Br Br5 3 -0.0000 -0.0000 0.5000 1 ]
QE_TB
JQE-312437
Ca3Hf
data_[Ca3Hf1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.5068] _cell_length_b [6.1276] _cell_length_c [6.6573] _cell_angle_alpha [107.8797] _cell_angle_beta [104.2320] _cell_angle_gamma [90.2232] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ca3Hf] _chemical_formula_sum '[Ca3 Hf1]' _cell_volume [131.4769] _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 0.0775 0.5608 0.3946 1 Ca Ca1 1 0.6497 0.0933 0.4861 1 Ca Ca2 1 0.9293 0.9359 0.9647 1 Hf Hf3 1 0.3512 0.4070 0.9095 1 ]
QE_TB
JQE-367847
NbCoSn
data_[Nb1Co1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.8615] _cell_length_b [2.8615] _cell_length_c [5.4056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [NbCoSn] _chemical_formula_sum '[Nb1 Co1 Sn1]' _cell_volume [38.3323] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.3333 0.6667 0.2807 1 Co Co1 1 0.0000 0.0000 0.0304 1 Sn Sn2 1 0.6667 0.3333 0.6889 1 ]
ALEX_PBE
agm003710922
Tm3AgRh
data_[Tm12Ag4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.7443] _cell_length_b [14.1780] _cell_length_c [3.8005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tm3AgRh] _chemical_formula_sum '[Tm12 Ag4 Rh4]' _cell_volume [525.0609] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.1887 0.8773 0.5000 1 Tm Tm1 4 0.0000 0.3300 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Ag Ag3 2 0.0000 0.5000 0.5000 1 Rh Rh4 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm003422609
Ag3Te2Au
data_[Ag12Te8Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.5032] _cell_length_b [10.5147] _cell_length_c [7.8031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Ag3Te2Au] _chemical_formula_sum '[Ag12 Te8 Au4]' _cell_volume [615.6191] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 8 0.0000 0.2110 0.2500 1 Ag Ag1 4 0.0000 0.5000 0.2500 1 Te Te2 8 0.2073 0.3580 0.5000 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006126571
ErPa4Ge5
data_[Er2Pa8Ge10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pa 1.5000 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1439] _cell_length_b [5.8424] _cell_length_c [20.6100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ErPa4Ge5] _chemical_formula_sum '[Er2 Pa8 Ge10]' _cell_volume [498.9732] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.1991 1 Pa Pa2 4 0.0000 0.0000 0.4007 1 Ge Ge3 4 0.0000 0.5000 0.1998 1 Ge Ge4 4 0.0000 0.5000 0.3991 1 Ge Ge5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005878405
HoTa2Pd9
data_[Ho1Ta2Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ta 1.5000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0095] _cell_length_b [4.0095] _cell_length_c [12.0946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoTa2Pd9] _chemical_formula_sum '[Ho1 Ta2 Pd9]' _cell_volume [194.4327] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Ta Ta1 2 0.0000 0.0000 0.3331 1 Pd Pd2 4 0.0000 0.5000 0.1786 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3401 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005262337
BaH3IO6
data_[Ba1H3I1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0769] _cell_length_b [5.0920] _cell_length_c [5.1300] _cell_angle_alpha [97.9947] _cell_angle_beta [100.2598] _cell_angle_gamma [95.6711] _symmetry_Int_Tables_number [1] _chemical_formula_structural [BaH3IO6] _chemical_formula_sum '[Ba1 H3 I1 O6]' _cell_volume [128.1840] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.9992 0.0050 0.0046 1 H H1 1 0.0669 0.3519 0.6120 1 H H2 1 0.3984 0.6431 0.9342 1 H H3 1 0.6456 0.9425 0.3809 1 I I4 1 0.5082 0.4888 0.4879 1 O O5 1 0.2188 0.2444 0.5773 1 O O6 1 0.2525 0.5868 0.2265 1 O O7 1 0.4210 0.7481 0.7859 1 O O8 1 0.5703 0.2056 0.2459 1 O O9 1 0.7561 0.7959 0.4391 1 O O10 1 0.7930 0.4280 0.7456 1 ]
ALEX_PBE
agm004259776
KYTc2
data_[K2Y2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4470] _cell_length_b [10.5244] _cell_length_c [2.7861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [KYTc2] _chemical_formula_sum '[K2 Y2 Tc4]' _cell_volume [159.7180] _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 0.0000 1 Y Y1 2 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE
agm002227873
AlO2
data_[Al4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2989] _cell_length_b [3.0071] _cell_length_c [5.3883] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1204] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AlO2] _chemical_formula_sum '[Al4 O8]' _cell_volume [101.7984] _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 [ Al Al0 4 0.1789 0.0000 0.7228 1 O O1 4 0.1045 0.5000 0.9510 1 O O2 4 0.1405 0.0000 0.3557 1 ]