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alldb_clean

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CIF
stringlengths
759
8.78k
ALEX_PBE
agm005008201
AcRe2SiC
data_[Ac4Re8Si4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1830] _cell_length_b [11.0779] _cell_length_c [7.4682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcRe2SiC] _chemical_formula_sum '[Ac4 Re8 Si4 C4]' _cell_volume [346.0685] _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 0.4559 0.7500 1 Re Re1 8 0.0000 0.1754 0.5615 1 Si Si2 4 0.0000 0.2658 0.2500 1 C C3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004684974
Tb8Te3AsPt3
data_[Tb24Te9As3Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3226] _cell_length_b [8.3226] _cell_length_c [21.5668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb8Te3AsPt3] _chemical_formula_sum '[Tb24 Te9 As3 Pt9]' _cell_volume [1293.7024] _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 [ Tb Tb0 18 0.0087 0.5043 0.7608 1 Tb Tb1 6 0.0000 0.0000 0.2373 1 Te Te2 9 0.0000 0.5000 0.0000 1 As As3 3 0.0000 0.0000 0.5000 1 Pt Pt4 9 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002162576
BaMnSb2
data_[Ba2Mn2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4095] _cell_length_b [4.4095] _cell_length_c [11.9256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaMnSb2] _chemical_formula_sum '[Ba2 Mn2 Sb4]' _cell_volume [231.8775] _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 0.5000 0.2349 1 Mn Mn1 2 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 Sb Sb3 2 0.0000 0.5000 0.6250 1 ]
ALEX_PBE
agm003604754
PuZnPd
data_[Pu2Zn2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0617] _cell_length_b [4.0617] _cell_length_c [7.4243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PuZnPd] _chemical_formula_sum '[Pu2 Zn2 Pd2]' _cell_volume [122.4830] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.5000 0.3519 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Pd Pd2 2 0.0000 0.5000 0.7680 1 ]
ALEX_PBE
agm002115832
IBrO
data_[I2Br2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.5989] _cell_length_b [6.4815] _cell_length_c [7.1457] _cell_angle_alpha [111.2240] _cell_angle_beta [92.9277] _cell_angle_gamma [91.7486] _symmetry_Int_Tables_number [1] _chemical_formula_structural [IBrO] _chemical_formula_sum '[I2 Br2 O2]' _cell_volume [198.0164] _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 [ I I0 1 0.8997 0.6908 0.3715 1 I I1 1 0.9241 0.2458 0.5801 1 Br Br2 1 0.1738 0.4225 0.9583 1 Br Br3 1 0.6931 0.0450 0.1946 1 O O4 1 0.1002 0.5262 0.5117 1 O O5 1 0.7695 0.9356 0.6012 1 ]
ALEX_PBE
agm003792358
LiCaCr2
data_[Li1Ca1Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2037] _cell_length_b [3.2037] _cell_length_c [7.7092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiCaCr2] _chemical_formula_sum '[Li1 Ca1 Cr2]' _cell_volume [79.1236] _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 0.4370 1 Ca Ca1 1 0.0000 0.0000 0.7839 1 Cr Cr2 1 0.0000 0.0000 0.2023 1 Cr Cr3 1 0.5000 0.5000 0.0769 1 ]
ALEX_PBE
agm004700494
K3Pm3UTe8
data_[K9Pm9U3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0717] _cell_length_b [9.0717] _cell_length_c [25.1559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3Pm3UTe8] _chemical_formula_sum '[K9 Pm9 U3 Te24]' _cell_volume [1792.8712] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.5000 1 Pm Pm1 9 0.0000 0.5000 0.0000 1 U U2 3 -0.0000 -0.0000 0.0000 1 Te Te3 18 0.0072 0.5036 0.7356 1 Te Te4 6 0.0000 0.0000 0.2621 1 ]
ALEX_PBE
agm002514002
LiRe3Mo
data_[Li1Re3Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1435] _cell_length_b [4.1435] _cell_length_c [4.1435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiRe3Mo] _chemical_formula_sum '[Li1 Re3 Mo1]' _cell_volume [71.1360] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Re Re1 3 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005880525
Y3Ho12Zr
data_[Y3Ho12Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9695] _cell_length_b [4.9695] _cell_length_c [19.8025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y3Ho12Zr] _chemical_formula_sum '[Y3 Ho12 Zr1]' _cell_volume [489.0443] _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 2 0.0000 0.0000 0.2475 1 Y Y1 1 0.0000 0.0000 0.5000 1 Ho Ho2 4 0.0000 0.5000 0.1174 1 Ho Ho3 4 0.0000 0.5000 0.3730 1 Ho Ho4 2 0.5000 0.5000 0.2469 1 Ho Ho5 1 0.5000 0.5000 0.0000 1 Ho Ho6 1 0.5000 0.5000 0.5000 1 Zr Zr7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005737164
PrHPd3
data_[Pr3H3Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.0153] _cell_length_b [6.0153] _cell_length_c [7.5694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PrHPd3] _chemical_formula_sum '[Pr3 H3 Pd9]' _cell_volume [237.2004] _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 3 0.0000 0.0000 0.4150 1 Pd Pd1 9 0.0127 0.5064 0.4174 1 H H2 3 0.0000 0.0000 0.0708 1 ]
ALEX_PBE
agm003745490
Tm4AgBi
data_[Tm16Ag4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5183] _cell_length_b [20.4176] _cell_length_c [6.3720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tm4AgBi] _chemical_formula_sum '[Tm16 Ag4 Bi4]' _cell_volume [717.9390] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.0000 0.2943 0.5024 1 Tm Tm1 4 0.0000 0.1239 0.7500 1 Tm Tm2 4 0.0000 0.4440 0.7500 1 Ag Ag3 4 0.0000 0.4188 0.2500 1 Bi Bi4 4 0.0000 0.1486 0.2500 1 ]
ALEX_PBE
agm001960547
Ac2AsCl
data_[Ac6As3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5229] _cell_length_b [4.5229] _cell_length_c [21.1697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2AsCl] _chemical_formula_sum '[Ac6 As3 Cl3]' _cell_volume [375.0349] _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 [ Ac Ac0 6 0.0000 0.0000 0.2451 1 As As1 3 -0.0000 -0.0000 0.5000 1 Cl Cl2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005479855
SrMnP4
data_[Sr4Mn4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6492] _cell_length_b [7.6492] _cell_length_c [7.6492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrMnP4] _chemical_formula_sum '[Sr4 Mn4 P16]' _cell_volume [447.5614] _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 0.0000 0.5000 1 Mn Mn1 4 0.2500 0.2500 0.2500 1 P P2 16 0.1125 0.1125 0.8875 1 ]
QE_TB
JQE-519773
In3F2
data_[In3F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.1072] _cell_length_b [3.1072] _cell_length_c [12.6717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [In3F2] _chemical_formula_sum '[In3 F2]' _cell_volume [105.9532] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.3333 0.6667 0.2836 1 In In1 1 0.0000 0.0000 0.5000 1 F F2 2 0.0000 0.0000 0.1847 1 ]
ALEX_PBE
agm001070299
Li2TiTe4
data_[Li4Ti2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.4108] _cell_length_b [5.4108] _cell_length_c [13.7109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2TiTe4] _chemical_formula_sum '[Li4 Ti2 Te8]' _cell_volume [401.4122] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.3950 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.0000 0.2001 1 Te Te3 4 0.0000 0.5000 0.0000 1 ]
QE_TB
JQE-803450
TcCl
data_[Tc2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5529] _cell_length_b [5.0245] _cell_length_c [3.5529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TcCl] _chemical_formula_sum '[Tc2 Cl2]' _cell_volume [63.4251] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.0500 1 Cl Cl1 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004008677
KWCl2
data_[K1W1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8419] _cell_length_b [3.8419] _cell_length_c [7.2411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KWCl2] _chemical_formula_sum '[K1 W1 Cl2]' _cell_volume [106.8801] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.4580 1 W W1 1 0.5000 0.5000 0.8948 1 Cl Cl2 1 0.0000 0.0000 0.8952 1 Cl Cl3 1 0.5000 0.5000 0.2520 1 ]
ALEX_PBE
agm002888073
ScTaPt2
data_[Sc4Ta4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1805] _cell_length_b [4.1805] _cell_length_c [17.6635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ScTaPt2] _chemical_formula_sum '[Sc4 Ta4 Pt8]' _cell_volume [308.6914] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.2438 0.2500 0.1250 1 ]
ALEX_PBE
agm002012510
Hf2ThHg
data_[Hf6Th3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Th 1.3000 1.8000 1.0800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1994] _cell_length_b [3.1994] _cell_length_c [33.5758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2ThHg] _chemical_formula_sum '[Hf6 Th3 Hg3]' _cell_volume [297.6342] _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 [ Hf Hf0 6 0.0000 0.0000 0.0929 1 Th Th1 3 0.0000 0.0000 0.0000 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005210080
ZrTiCuAu
data_[Zr1Ti1Cu1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3401] _cell_length_b [3.3401] _cell_length_c [6.2457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrTiCuAu] _chemical_formula_sum '[Zr1 Ti1 Cu1 Au1]' _cell_volume [69.6767] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.8395 1 Ti Ti1 1 0.5000 0.5000 0.1322 1 Cu Cu2 1 0.5000 0.5000 0.5942 1 Au Au3 1 0.0000 0.0000 0.3621 1 ]
ALEX_PBE
agm001657540
Cs2NaGeAu
data_[Cs2Na1Ge1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.3357] _cell_length_b [7.3357] _cell_length_c [4.7857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2NaGeAu] _chemical_formula_sum '[Cs2 Na1 Ge1 Au1]' _cell_volume [257.5290] _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 0.0000 0.5000 0.0000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 Au Au3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004991602
NdUTe2C
data_[Nd2U2Te4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0685] _cell_length_b [4.0685] _cell_length_c [16.6016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NdUTe2C] _chemical_formula_sum '[Nd2 U2 Te4 C2]' _cell_volume [274.8073] _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 0.5000 0.1460 1 U U1 2 0.0000 0.5000 0.5660 1 Te Te2 2 0.0000 0.5000 0.3308 1 Te Te3 2 0.0000 0.5000 0.9205 1 C C4 2 0.0000 0.0000 0.5000 1 ]
OQMD
327793
MgI
data_[Mg3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2980] _cell_length_b [4.2980] _cell_length_c [12.4302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MgI] _chemical_formula_sum '[Mg3 I3]' _cell_volume [198.8536] _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 [ Mg Mg0 3 -0.0000 -0.0000 0.5000 1 I I1 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001724168
ScIrIN2
data_[Sc1Ir1I1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0374] _cell_length_b [4.0374] _cell_length_c [6.1434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScIrIN2] _chemical_formula_sum '[Sc1 Ir1 I1 N2]' _cell_volume [100.1423] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Ir Ir1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm001747513
TiSiIO2
data_[Ti1Si1I1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 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 [3.8681] _cell_length_b [3.8681] _cell_length_c [5.7851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiSiIO2] _chemical_formula_sum '[Ti1 Si1 I1 O2]' _cell_volume [86.5574] _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 Si Si1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001199509
CaAgBi2
data_[Ca1Ag1Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9542] _cell_length_b [4.9542] _cell_length_c [4.4709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaAgBi2] _chemical_formula_sum '[Ca1 Ag1 Bi2]' _cell_volume [109.7339] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002178482
GaPIr5
data_[Ga1P1Ir5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9500] _cell_length_b [3.9500] _cell_length_c [6.5954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaPIr5] _chemical_formula_sum '[Ga1 P1 Ir5]' _cell_volume [102.9061] _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 [ Ga Ga0 1 0.5000 0.5000 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.0000 0.5000 0.2903 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004686435
Tb3YPu3S8
data_[Tb9Y3Pu9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8787] _cell_length_b [7.8787] _cell_length_c [19.3002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb3YPu3S8] _chemical_formula_sum '[Tb9 Y3 Pu9 S24]' _cell_volume [1037.5265] _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 [ Tb Tb0 9 0.0000 0.5000 0.0000 1 Y Y1 3 -0.0000 -0.0000 0.0000 1 Pu Pu2 9 0.0000 0.5000 0.5000 1 S S3 18 0.0009 0.5005 0.7487 1 S S4 6 0.0000 0.0000 0.2502 1 ]
OQMD
914771
ScZnRe
data_[Sc4Zn4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0341] _cell_length_b [6.0341] _cell_length_c [6.0341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScZnRe] _chemical_formula_sum '[Sc4 Zn4 Re4]' _cell_volume [219.7051] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004899653
Pm2BiRuO8
data_[Pm4Bi2Ru2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.1927] _cell_length_b [7.3511] _cell_length_c [6.8194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm2BiRuO8] _chemical_formula_sum '[Pm4 Bi2 Ru2 O16]' _cell_volume [360.5715] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.2449 1 Bi Bi1 2 0.0000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 O O3 8 0.0000 0.3229 0.2227 1 O O4 4 0.1991 0.0000 0.5000 1 O O5 4 0.2372 0.0000 0.0000 1 ]
QE_TB
JQE-341350
Cd3Sn2
data_[Cd3Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.0915] _cell_length_b [3.0915] _cell_length_c [12.2471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Cd3Sn2] _chemical_formula_sum '[Cd3 Sn2]' _cell_volume [101.3648] _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 [ Cd Cd0 2 0.3333 0.6667 0.3195 1 Cd Cd1 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.0000 0.1220 1 ]
ALEX_PBE
agm006186341
SmMo4
data_[Sm1Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7430] _cell_length_b [4.7430] _cell_length_c [4.7430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SmMo4] _chemical_formula_sum '[Sm1 Mo4]' _cell_volume [106.6969] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Mo Mo1 3 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006119857
YTh5Ge6
data_[Y2Th10Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4173] _cell_length_b [12.8377] _cell_length_c [7.4109] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4776] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YTh5Ge6] _chemical_formula_sum '[Y2 Th10 Ge12]' _cell_volume [665.2795] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.1675 0.5000 1 Th Th2 4 0.0000 0.3336 0.0000 1 Th Th3 2 0.0000 0.5000 0.5000 1 Ge Ge4 8 0.2479 0.1654 0.2478 1 Ge Ge5 4 0.2478 0.0000 0.7510 1 ]
ALEX_SCAN
agm004137217
Cd2CoRh
data_[Cd4Co2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.8477] _cell_length_b [2.8719] _cell_length_c [4.6658] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3941] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Cd2CoRh] _chemical_formula_sum '[Cd4 Co2 Rh2]' _cell_volume [124.4689] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0124 0.0000 0.0384 1 Cd Cd1 2 0.2330 0.0000 0.7076 1 Co Co2 2 0.4815 0.0000 0.5157 1 Rh Rh3 2 0.2730 0.5000 0.2384 1 ]
OQMD
510661
ErAl2In
data_[Er4Al8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0526] _cell_length_b [7.0526] _cell_length_c [7.0526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErAl2In] _chemical_formula_sum '[Er4 Al8 In4]' _cell_volume [350.7961] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1 Al Al1 8 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001359864
PuZnGaAu
data_[Pu4Zn4Ga4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8530] _cell_length_b [6.8530] _cell_length_c [6.8530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuZnGaAu] _chemical_formula_sum '[Pu4 Zn4 Ga4 Au4]' _cell_volume [321.8382] _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 [ Pu Pu0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1751008
K2IrO3
data_[K8Ir4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.8178] _cell_length_b [6.7385] _cell_length_c [6.1164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [K2IrO3] _chemical_formula_sum '[K8 Ir4 O12]' _cell_volume [404.6402] _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 0.1725 0.1322 0.7500 1 Ir Ir1 4 0.0000 0.4546 0.2500 1 O O2 8 0.1279 0.5000 0.0000 1 O O3 4 0.0000 0.1671 0.2500 1 ]
ALEX_SCAN
agm004006146
BaTl2Cl
data_[Ba1Tl2Cl1] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3582] _cell_length_b [4.3582] _cell_length_c [6.8374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaTl2Cl] _chemical_formula_sum '[Ba1 Tl2 Cl1]' _cell_volume [129.8703] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Cl Cl2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003188520
Zn3Au
data_[Zn6Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9069] _cell_length_b [8.6666] _cell_length_c [4.6657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Zn3Au] _chemical_formula_sum '[Zn6 Au2]' _cell_volume [117.5439] _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 0.2518 0.3354 1 Zn Zn1 2 0.0000 0.5000 0.9951 1 Au Au2 2 0.0000 0.0000 0.0009 1 ]
ALEX_PBE
agm001182176
AcThPd4
data_[Ac4Th4Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Th 1.3000 1.8000 1.0800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9195] _cell_length_b [7.9195] _cell_length_c [7.9195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcThPd4] _chemical_formula_sum '[Ac4 Th4 Pd16]' _cell_volume [496.7041] _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 Th Th1 4 0.2500 0.2500 0.7500 1 Pd Pd2 16 0.1246 0.1246 0.3754 1 ]
ALEX_PBE
agm005734703
NdSm4Tm
data_[Nd2Sm8Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1172] _cell_length_b [15.3464] _cell_length_c [5.1004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NdSm4Tm] _chemical_formula_sum '[Nd2 Sm8 Tm2]' _cell_volume [400.5387] _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 0.5000 0.0000 1 Sm Sm1 4 0.0000 0.1661 0.0000 1 Sm Sm2 4 0.0000 0.3337 0.5000 1 Tm Tm3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004328510
Tl2InOs
data_[Tl2In1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.3576] _cell_length_b [5.2720] _cell_length_c [5.0299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2778] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tl2InOs] _chemical_formula_sum '[Tl2 In1 Os1]' _cell_volume [89.0333] _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 2 0.2733 0.0000 0.2428 1 In In1 1 0.0000 0.5000 0.5000 1 Os Os2 1 0.5000 0.5000 0.0000 1 ]
OQMD
1755990
NiAgP2O7
data_[Ni2Ag2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.6551] _cell_length_b [8.3675] _cell_length_c [4.4953] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8125] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [NiAgP2O7] _chemical_formula_sum '[Ni2 Ag2 P4 O14]' _cell_volume [243.0874] _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 0.8909 0.0000 1 Ag Ag1 2 0.0000 0.5073 0.0000 1 P P2 4 0.2082 0.2150 0.4094 1 O O3 4 0.1308 0.7099 0.2790 1 O O4 4 0.1766 0.0555 0.2580 1 O O5 4 0.2451 0.8548 0.7872 1 O O6 2 0.0000 0.2758 0.5000 1 ]
OQMD
939450
EuAlSn
data_[Eu4Al4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1980] _cell_length_b [7.1980] _cell_length_c [7.1980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuAlSn] _chemical_formula_sum '[Eu4 Al4 Sn4]' _cell_volume [372.9355] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.2500 0.2500 0.7500 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002922913
Ba(GeMo)2
data_[Ba2Ge4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8993] _cell_length_b [4.8993] _cell_length_c [9.3178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(GeMo)2] _chemical_formula_sum '[Ba2 Ge4 Mo4]' _cell_volume [223.6612] _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 0.0000 1 Ge Ge1 4 0.0000 0.5000 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.3795 1 ]
ALEX_PBE
agm004635242
Na3Sm2SnS6
data_[Na6Sm4Sn2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0077] _cell_length_b [12.1369] _cell_length_c [7.0836] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2595] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Sm2SnS6] _chemical_formula_sum '[Na6 Sm4 Sn2 S12]' _cell_volume [568.7569] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1634 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Sm Sm2 4 0.0000 0.3331 0.0000 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 S S4 8 0.2404 0.1634 0.2301 1 S S5 4 0.2488 0.5000 0.2282 1 ]
ALEX_PBE
agm004552395
Ce2Pr(ZnPb)2
data_[Ce6Pr3Zn6Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6440] _cell_length_b [4.6440] _cell_length_c [29.2119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2Pr(ZnPb)2] _chemical_formula_sum '[Ce6 Pr3 Zn6 Pb6]' _cell_volume [545.6041] _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 [ Ce Ce0 6 0.0000 0.0000 0.1447 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 Zn Zn2 6 0.0000 0.0000 0.4284 1 Pb Pb3 6 0.0000 0.0000 0.2682 1 ]
ALEX_PBE
agm001990405
AcIn2Si
data_[Ac3In6Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8135] _cell_length_b [4.8135] _cell_length_c [17.0161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcIn2Si] _chemical_formula_sum '[Ac3 In6 Si3]' _cell_volume [341.4382] _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 [ Ac Ac0 3 0.0000 0.0000 0.0000 1 In In1 6 0.0000 0.0000 0.2166 1 Si Si2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004824251
Ac4PRhSe2
data_[Ac4P1Rh1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7228] _cell_length_b [4.3695] _cell_length_c [7.8247] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8654] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4PRhSe2] _chemical_formula_sum '[Ac4 P1 Rh1 Se2]' _cell_volume [251.3116] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2500 0.5000 0.2283 1 Ac Ac1 2 0.2606 0.0000 0.7712 1 P P2 1 0.0000 0.0000 0.0000 1 Rh Rh3 1 0.5000 0.5000 0.0000 1 Se Se4 1 0.0000 0.5000 0.5000 1 Se Se5 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm004878780
SrPm(IrO4)2
data_[Sr1Pm1Ir2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9594] _cell_length_b [5.9594] _cell_length_c [7.3557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SrPm(IrO4)2] _chemical_formula_sum '[Sr1 Pm1 Ir2 O8]' _cell_volume [226.2352] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Pm Pm1 1 0.0000 0.0000 0.5000 1 Ir Ir2 2 0.3333 0.6667 0.7991 1 O O3 6 0.1619 0.3238 0.7195 1 O O4 2 0.3333 0.6667 0.0453 1 ]
QE_TB
JQE-467523
MgGaRh
data_[Mg1Ga1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.8728] _cell_length_b [3.8728] _cell_length_c [2.5002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MgGaRh] _chemical_formula_sum '[Mg1 Ga1 Rh1]' _cell_volume [32.4747] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.6667 0.3333 0.5000 1 Ga Ga1 1 0.3333 0.6667 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001605775
NbFe2HAu
data_[Nb1Fe2H1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9280] _cell_length_b [3.9280] _cell_length_c [3.9181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbFe2HAu] _chemical_formula_sum '[Nb1 Fe2 H1 Au1]' _cell_volume [60.4514] _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 0.0000 0.0000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004880736
CsPrCr2O8
data_[Cs1Pr1Cr2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pr 1.1300 1.8500 1.0600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9388] _cell_length_b [5.9388] _cell_length_c [8.5812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CsPrCr2O8] _chemical_formula_sum '[Cs1 Pr1 Cr2 O8]' _cell_volume [262.1017] _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 0.0000 1 Pr Pr1 1 0.0000 0.0000 0.5000 1 Cr Cr2 2 0.3333 0.6667 0.7385 1 O O3 6 0.1793 0.3585 0.6740 1 O O4 2 0.3333 0.6667 0.9277 1 ]
ALEX_PBE
agm003886093
TcAsBr
data_[Tc2As2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0913] _cell_length_b [3.0913] _cell_length_c [12.7367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TcAsBr] _chemical_formula_sum '[Tc2 As2 Br2]' _cell_volume [121.7152] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.3406 1 As As1 2 0.0000 0.0000 0.9552 1 Br Br2 2 0.0000 0.0000 0.7042 1 ]
ALEX_PBE
agm005761559
LiCuPd5
data_[Li2Cu2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4451] _cell_length_b [7.6032] _cell_length_c [5.3834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiCuPd5] _chemical_formula_sum '[Li2 Cu2 Pd10]' _cell_volume [222.8718] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2500 0.2500 0.2566 1 Pd Pd3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006089703
Ti6Ga10Os
data_[Ti6Ga10Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [7.6981] _cell_length_b [7.6981] _cell_length_c [5.3528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Ti6Ga10Os] _chemical_formula_sum '[Ti6 Ga10 Os1]' _cell_volume [274.7149] _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 6 0.0000 0.3836 0.2891 1 Ga Ga1 6 0.0000 0.2548 0.8067 1 Ga Ga2 2 0.3333 0.6667 0.5000 1 Ga Ga3 2 0.3333 0.6667 0.0000 1 Os Os4 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002908151
Sr(MnAl)2
data_[Sr2Mn4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1095] _cell_length_b [4.1095] _cell_length_c [11.5795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(MnAl)2] _chemical_formula_sum '[Sr2 Mn4 Al4]' _cell_volume [195.5545] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.5000 0.2500 1 Al Al2 4 0.0000 0.0000 0.3749 1 ]
ALEX_PBE
agm005502050
Sr5Ni4
data_[Sr10Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.2322] _cell_length_b [9.2322] _cell_length_c [5.5010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr5Ni4] _chemical_formula_sum '[Sr10 Ni8]' _cell_volume [468.8658] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.1880 0.8120 0.5000 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.0000 0.3709 0.0000 1 ]
ALEX_PBE
agm004608844
Ce2Er(PuSe2)3
data_[Ce4Er2Pu6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.0524] _cell_length_b [4.1373] _cell_length_c [8.3239] _cell_angle_alpha [90.0000] _cell_angle_beta [102.9763] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Er(PuSe2)3] _chemical_formula_sum '[Ce4 Er2 Pu6 Se12]' _cell_volume [605.8178] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1659 0.0000 0.3328 1 Er Er1 2 0.0000 0.5000 0.0000 1 Pu Pu2 4 0.1688 0.0000 0.8333 1 Pu Pu3 2 0.0000 0.5000 0.5000 1 Se Se4 4 0.0026 0.0000 0.7575 1 Se Se5 4 0.1636 0.5000 0.0770 1 Se Se6 4 0.1653 0.5000 0.5872 1 ]
ALEX_PBE
agm001472538
TcMoS2Br
data_[Tc1Mo1S2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6193] _cell_length_b [4.6193] _cell_length_c [5.3626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcMoS2Br] _chemical_formula_sum '[Tc1 Mo1 S2 Br1]' _cell_volume [114.4283] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.5000 0.5000 0.5000 1 Mo Mo1 1 0.0000 0.0000 0.0000 1 S S2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003614427
PrHo2Al
data_[Pr4Ho8Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.3221] _cell_length_b [6.9408] _cell_length_c [12.0083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [PrHo2Al] _chemical_formula_sum '[Pr4 Ho8 Al4]' _cell_volume [443.5776] _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 0.5000 0.2346 0.4119 1 Ho Ho1 4 0.0000 0.2375 0.5903 1 Ho Ho2 2 0.0000 0.0000 0.8257 1 Ho Ho3 2 0.5000 0.0000 0.1754 1 Al Al4 2 0.0000 0.0000 0.3268 1 Al Al5 2 0.5000 0.0000 0.6680 1 ]
ALEX_PBE
agm004265411
TaIn2Os
data_[Ta1In2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7460] _cell_length_b [4.7460] _cell_length_c [3.2550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaIn2Os] _chemical_formula_sum '[Ta1 In2 Os1]' _cell_volume [73.3193] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 Os Os2 1 0.5000 0.5000 0.5000 1 ]
OQMD
861605
CsKCo
data_[Cs4K4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3967] _cell_length_b [8.3967] _cell_length_c [8.3967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsKCo] _chemical_formula_sum '[Cs4 K4 Co4]' _cell_volume [591.9981] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2500 0.2500 0.7500 1 K K1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001456612
KMnAg2Se
data_[K1Mn1Ag2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2220] _cell_length_b [5.2220] _cell_length_c [4.8126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KMnAg2Se] _chemical_formula_sum '[K1 Mn1 Ag2 Se1]' _cell_volume [131.2363] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004339597
PIrSe2
data_[P2Ir2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5737] _cell_length_b [3.8052] _cell_length_c [12.3676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PIrSe2] _chemical_formula_sum '[P2 Ir2 Se4]' _cell_volume [168.1829] _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 [ P P0 2 0.0000 0.0000 0.0000 1 Ir Ir1 2 0.0000 0.0000 0.5000 1 Se Se2 4 0.0000 0.5000 0.1477 1 ]
ALEX_PBE
agm001365433
TmLuAlGa
data_[Tm4Lu4Al4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0650] _cell_length_b [7.0650] _cell_length_c [7.0650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmLuAlGa] _chemical_formula_sum '[Tm4 Lu4 Al4 Ga4]' _cell_volume [352.6445] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.7500 1 Ga Ga3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005936473
Er3ThCd4
data_[Er3Th1Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2308] _cell_length_b [5.2308] _cell_length_c [7.7088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er3ThCd4] _chemical_formula_sum '[Er3 Th1 Cd4]' _cell_volume [210.9212] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.0000 1 Er Er1 1 0.5000 0.5000 0.0000 1 Er Er2 1 0.5000 0.5000 0.5000 1 Th Th3 1 0.0000 0.0000 0.5000 1 Cd Cd4 4 0.0000 0.5000 0.2384 1 ]
ALEX_PBE
agm003767370
LiInAu6
data_[Li1In1Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.8522] _cell_length_b [5.8522] _cell_length_c [4.8499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LiInAu6] _chemical_formula_sum '[Li1 In1 Au6]' _cell_volume [143.8500] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 In In1 1 0.6667 0.3333 0.5000 1 Au Au2 3 0.0014 0.5007 0.0000 1 Au Au3 3 0.1645 0.3290 0.5000 1 ]
ALEX_PBE
agm004962283
NaLi2UCl6
data_[Na3Li6U3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.7949] _cell_length_b [6.7949] _cell_length_c [18.5043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [NaLi2UCl6] _chemical_formula_sum '[Na3 Li6 U3 Cl18]' _cell_volume [739.8977] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.1889 1 Li Li1 3 0.0000 0.0000 0.4804 1 Li Li2 3 0.0000 0.0000 0.9855 1 U U3 3 0.0000 0.0000 0.6828 1 Cl Cl4 9 0.0091 0.3689 0.7494 1 Cl Cl5 9 0.0099 0.6283 0.2508 1 ]
OQMD
757528
ZrPd
data_[Zr4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.8602] _cell_length_b [5.8602] _cell_length_c [4.9792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ZrPd] _chemical_formula_sum '[Zr4 Pd4]' _cell_volume [148.0833] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.5031 0.0062 0.0000 1 Zr Zr1 1 0.3333 0.6667 0.5000 1 Pd Pd2 3 0.3240 0.1620 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
OQMD
830845
YbCeAg
data_[Yb4Ce4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ce 1.1200 1.8500 1.0800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1291] _cell_length_b [7.1291] _cell_length_c [7.1291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbCeAg] _chemical_formula_sum '[Yb4 Ce4 Ag4]' _cell_volume [362.3320] _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 Ce Ce1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm001541526
AlGeC2F
data_[Al1Ge1C2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9075] _cell_length_b [3.9075] _cell_length_c [3.8349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlGeC2F] _chemical_formula_sum '[Al1 Ge1 C2 F1]' _cell_volume [58.5513] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 C C2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003528536
Pr8Al2Cd
data_[Pr16Al4Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9403] _cell_length_b [5.0820] _cell_length_c [7.9652] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1744] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr8Al2Cd] _chemical_formula_sum '[Pr16 Al4 Cd2]' _cell_volume [689.9823] _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 [ Pr Pr0 4 0.0370 0.0000 0.7428 1 Pr Pr1 4 0.1008 0.5000 0.4598 1 Pr Pr2 4 0.1715 0.5000 0.9315 1 Pr Pr3 4 0.1790 0.0000 0.2637 1 Al Al4 4 0.2061 0.0000 0.6820 1 Cd Cd5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006138194
Na5TmPb6
data_[Na10Tm2Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.8648] _cell_length_b [14.6407] _cell_length_c [9.5552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Na5TmPb6] _chemical_formula_sum '[Na10 Tm2 Pb12]' _cell_volume [680.5577] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.3257 0.0000 1 Na Na1 4 0.0000 0.3325 0.5000 1 Na Na2 2 0.0000 0.0000 0.5000 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 Pb Pb4 8 0.0000 0.1639 0.2462 1 Pb Pb5 4 0.0000 0.5000 0.2361 1 ]
ALEX_PBE
agm002947622
Sr(LaIn)2
data_[Sr2La4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9516] _cell_length_b [4.9516] _cell_length_c [14.6442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(LaIn)2] _chemical_formula_sum '[Sr2 La4 In4]' _cell_volume [359.0547] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 La La1 4 0.0000 0.5000 0.2500 1 In In2 4 0.0000 0.0000 0.4034 1 ]
ALEX_PBE
agm003340248
Ce3(P2Rh)2
data_[Ce6P8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9134] _cell_length_b [4.0492] _cell_length_c [8.4039] _cell_angle_alpha [90.0000] _cell_angle_beta [119.7758] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3(P2Rh)2] _chemical_formula_sum '[Ce6 P8 Rh4]' _cell_volume [351.8810] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1321 0.5000 0.7251 1 Ce Ce1 2 0.0000 0.0000 0.0000 1 P P2 4 0.0880 0.0000 0.3938 1 P P3 4 0.1846 0.5000 0.0960 1 Rh Rh4 4 0.1802 0.5000 0.3728 1 ]
ALEX_PBE
agm004968906
MgZr(BiO3)2
data_[Mg3Zr3Bi6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.7767] _cell_length_b [5.7767] _cell_length_c [14.6143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [MgZr(BiO3)2] _chemical_formula_sum '[Mg3 Zr3 Bi6 O18]' _cell_volume [422.3389] _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 [ Mg Mg0 3 0.0000 0.0000 0.4877 1 Zr Zr1 3 0.0000 0.0000 0.9896 1 Bi Bi2 3 0.0000 0.0000 0.2703 1 Bi Bi3 3 0.0000 0.0000 0.7742 1 O O4 9 0.0874 0.3598 0.5521 1 O O5 9 0.0931 0.7383 0.0528 1 ]
ALEX_PBE
agm003503509
TaIn2O6
data_[Ta2In4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.9286] _cell_length_b [4.9286] _cell_length_c [9.8031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [TaIn2O6] _chemical_formula_sum '[Ta2 In4 O12]' _cell_volume [238.1246] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.3333 1 O O2 8 0.1903 0.8097 0.1526 1 O O3 4 0.2110 0.7890 0.5000 1 ]
ALEX_PBE
agm001908320
ThZrTiCu
data_[Th4Zr4Ti4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9508] _cell_length_b [6.9508] _cell_length_c [6.9508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThZrTiCu] _chemical_formula_sum '[Th4 Zr4 Ti4 Cu4]' _cell_volume [335.8113] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Ti Ti2 4 0.2500 0.2500 0.7500 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003495299
Tm6Sb2Pd
data_[Tm12Sb4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3143] _cell_length_b [7.8554] _cell_length_c [11.7210] _cell_angle_alpha [90.0000] _cell_angle_beta [121.7724] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Tm6Sb2Pd] _chemical_formula_sum '[Tm12 Sb4 Pd2]' _cell_volume [494.2573] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1203 0.0263 0.7597 1 Tm Tm1 4 0.1765 0.6699 0.5459 1 Tm Tm2 4 0.4210 0.1942 0.5446 1 Sb Sb3 4 0.3540 0.1195 0.2549 1 Pd Pd4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003563836
SbH3Pd5
data_[Sb4H12Pd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0848] _cell_length_b [5.8919] _cell_length_c [8.5006] _cell_angle_alpha [90.0000] _cell_angle_beta [119.7363] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SbH3Pd5] _chemical_formula_sum '[Sb4 H12 Pd20]' _cell_volume [438.5823] _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 [ Sb Sb0 4 0.2132 0.0000 0.8063 1 Pd Pd1 8 0.0170 0.2589 0.1737 1 Pd Pd2 4 0.0000 0.2764 0.5000 1 H H3 4 0.0390 0.5000 0.3408 1 H H4 4 0.1352 0.0000 0.2534 1 Pd Pd5 4 0.2437 0.5000 0.8526 1 Pd Pd6 4 0.2454 0.0000 0.5064 1 H H7 2 0.0000 0.0000 0.5000 1 H H8 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005150826
Ba2NdScO5
data_[Ba8Nd4Sc4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.7289] _cell_length_b [14.2436] _cell_length_c [12.2553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ba2NdScO5] _chemical_formula_sum '[Ba8 Nd4 Sc4 O20]' _cell_volume [650.9178] _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 0.0883 0.6722 1 Ba Ba1 4 0.0000 0.1531 0.3122 1 Nd Nd2 4 0.0000 0.2131 0.0295 1 Sc Sc3 4 0.0000 0.4737 0.4428 1 O O4 4 0.0000 0.0437 0.0138 1 O O5 4 0.0000 0.2733 0.6589 1 O O6 4 0.0000 0.3225 0.4139 1 O O7 4 0.0000 0.3762 0.9933 1 O O8 4 0.0000 0.4904 0.7873 1 ]
ALEX_PBE
agm003688074
Ce12IrPt6
data_[Ce36Ir3Pt18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.3422] _cell_length_b [12.3422] _cell_length_c [12.4071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ce12IrPt6] _chemical_formula_sum '[Ce36 Ir3 Pt18]' _cell_volume [1636.7705] _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 [ Ce Ce0 18 0.0240 0.2104 0.3985 1 Ce Ce1 18 0.0684 0.2135 0.8785 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 Pt Pt3 18 0.0401 0.2710 0.6419 1 ]
ALEX_PBE
agm005058190
Er4HgPbC
data_[Er16Hg4Pb4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.8646] _cell_length_b [15.1307] _cell_length_c [6.8430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Er4HgPbC] _chemical_formula_sum '[Er16 Hg4 Pb4 C4]' _cell_volume [710.7585] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2500 0.2500 0.0000 1 Er Er1 4 0.0000 0.0834 0.7500 1 Er Er2 4 0.0000 0.4090 0.7500 1 Hg Hg3 4 0.0000 0.1163 0.2500 1 Pb Pb4 4 0.0000 0.3867 0.2500 1 C C5 4 0.0000 0.2486 0.7500 1 ]
ALEX_PBE
agm001107870
NaPm3Fe
data_[Na1Pm3Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3946] _cell_length_b [5.3946] _cell_length_c [5.3946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaPm3Fe] _chemical_formula_sum '[Na1 Pm3 Fe1]' _cell_volume [156.9924] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Pm Pm1 3 0.0000 0.5000 0.5000 1 Fe Fe2 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-97042
AuN2
data_[Au1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.5841] _cell_length_b [3.2616] _cell_length_c [4.9099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [AuN2] _chemical_formula_sum '[Au1 N2]' _cell_volume [41.3816] _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 [ Au Au0 1 0.0000 0.0000 0.0000 1 N N1 2 0.0000 0.1611 0.5000 1 ]
ALEX_PBE
agm002722095
PRu2Cl
data_[P4Ru8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0276] _cell_length_b [6.0276] _cell_length_c [6.0276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PRu2Cl] _chemical_formula_sum '[P4 Ru8 Cl4]' _cell_volume [218.9963] _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 [ P P0 4 0.0000 0.0000 0.0000 1 Ru Ru1 8 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001339835
AcCeTeSe
data_[Ac4Ce4Te4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7552] _cell_length_b [7.7552] _cell_length_c [7.7552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcCeTeSe] _chemical_formula_sum '[Ac4 Ce4 Te4 Se4]' _cell_volume [466.4214] _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 0.5000 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 Te Te2 4 0.2500 0.2500 0.2500 1 Se Se3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004338076
RuPtAu
data_[Ru2Pt2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.7962] _cell_length_b [2.7962] _cell_length_c [12.1929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [RuPtAu] _chemical_formula_sum '[Ru2 Pt2 Au2]' _cell_volume [95.3365] _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 [ Ru Ru0 2 0.0000 0.0000 0.3258 1 Pt Pt1 2 0.0000 0.0000 0.6773 1 Au Au2 2 0.0000 0.0000 0.9970 1 ]
ALEX_PBE
agm004895244
KPa(TaS4)2
data_[K3Pa3Ta6S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pa 1.5000 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.5577] _cell_length_b [6.5577] _cell_length_c [28.4843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KPa(TaS4)2] _chemical_formula_sum '[K3 Pa3 Ta6 S24]' _cell_volume [1060.8007] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 0.0000 0.5000 1 Ta Ta1 6 0.0000 0.0000 0.2561 1 Pa Pa2 3 0.0000 0.0000 0.0000 1 S S3 18 0.0040 0.3428 0.7218 1 S S4 6 0.0000 0.0000 0.1790 1 ]
ALEX_PBE
agm006119270
Pm6Pr5Tm
data_[Pm12Pr10Tm2] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3465] _cell_length_b [10.9870] _cell_length_c [12.1662] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0616] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm6Pr5Tm] _chemical_formula_sum '[Pm12 Pr10 Tm2]' _cell_volume [835.2913] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.2481 0.1658 0.2481 1 Pr Pr1 4 0.0000 0.1664 0.5000 1 Pr Pr2 4 0.0000 0.3332 0.0000 1 Pm Pm3 4 0.2494 0.0000 0.7517 1 Pr Pr4 2 0.0000 0.5000 0.5000 1 Tm Tm5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004481770
KRb2SbBr6
data_[K4Rb8Sb4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.9010] _cell_length_b [11.9010] _cell_length_c [11.9010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KRb2SbBr6] _chemical_formula_sum '[K4 Rb8 Sb4 Br24]' _cell_volume [1685.5766] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 K K1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2362 1 ]
ALEX_PBE
agm004021123
MgAsPb2
data_[Mg2As2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5307] _cell_length_b [4.5307] _cell_length_c [10.1681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [MgAsPb2] _chemical_formula_sum '[Mg2 As2 Pb4]' _cell_volume [208.7214] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 As As1 2 0.0000 0.5000 0.2500 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm001380206
LiUSbRh
data_[Li4U4Sb4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7171] _cell_length_b [6.7171] _cell_length_c [6.7171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiUSbRh] _chemical_formula_sum '[Li4 U4 Sb4 Rh4]' _cell_volume [303.0761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 U U1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004952440
PmTl2InO6
data_[Pm3Tl6In3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.8193] _cell_length_b [5.8193] _cell_length_c [15.3757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [PmTl2InO6] _chemical_formula_sum '[Pm3 Tl6 In3 O18]' _cell_volume [450.9249] _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 3 0.0000 0.0000 0.8057 1 Tl Tl1 3 0.0000 0.0000 0.0251 1 Tl Tl2 3 0.0000 0.0000 0.5307 1 In In3 3 0.0000 0.0000 0.3142 1 O O4 9 0.0170 0.3120 0.9162 1 O O5 9 0.0497 0.6719 0.0791 1 ]
ALEX_PBE
agm002294530
Nb2In3Os
data_[Nb4In6Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6036] _cell_length_b [5.6036] _cell_length_c [8.4804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Nb2In3Os] _chemical_formula_sum '[Nb4 In6 Os2]' _cell_volume [230.6128] _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 [ Nb Nb0 4 0.3333 0.6667 0.4256 1 In In1 6 0.1707 0.3415 0.7500 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
OQMD
1555279
Rb2BrClF2
data_[Rb4Br2Cl2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.9627] _cell_length_b [3.9627] _cell_length_c [19.2024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Rb2BrClF2] _chemical_formula_sum '[Rb4 Br2 Cl2 F4]' _cell_volume [301.5342] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.3285 1 Rb Rb1 2 0.0000 0.0000 0.6661 1 Br Br2 2 0.0000 0.0000 0.9402 1 Cl Cl3 2 0.0000 0.0000 0.0570 1 F F4 2 0.0000 0.0000 0.1899 1 F F5 2 0.0000 0.0000 0.8183 1 ]
ALEX_PBE
agm002949438
V2ReOs2
data_[V4Re2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8474] _cell_length_b [3.8474] _cell_length_c [10.7615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V2ReOs2] _chemical_formula_sum '[V4 Re2 Os4]' _cell_volume [159.3008] _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 0.5000 0.2500 1 Re Re1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.3877 1 ]
ALEX_SCAN
agm002415744
BeAgF3
data_[Be1Ag1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6200] _cell_length_b [3.6200] _cell_length_c [3.6200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeAgF3] _chemical_formula_sum '[Be1 Ag1 F3]' _cell_volume [47.4380] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 F F2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005625214
Pr3(AlPd3)2
data_[Pr12Al8Pd24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [9.6550] _cell_length_b [9.6550] _cell_length_c [9.6550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Pr3(AlPd3)2] _chemical_formula_sum '[Pr12 Al8 Pd24]' _cell_volume [900.0184] _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 12 0.0000 0.0000 0.2923 1 Al Al1 8 0.2500 0.2500 0.2500 1 Pd Pd2 24 0.0000 0.3272 0.3272 1 ]