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8.78k
ALEX_PBE
agm005997834
Pr4Y10Ho
data_[Pr8Y20Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [11.4207] _cell_length_b [11.4207] _cell_length_c [7.9595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr4Y10Ho] _chemical_formula_sum '[Pr8 Y20 Ho2]' _cell_volume [1038.1847] _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 8 0.2279 0.2279 0.0000 1 Y Y1 16 0.0000 0.2092 0.2912 1 Y Y2 4 0.0000 0.5000 0.2500 1 Ho Ho3 2 0.0000 0.0000 0.0000 1 ]
OQMD
742466
Lu2CoSn
data_[Lu8Co4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9202] _cell_length_b [6.9202] _cell_length_c [6.9202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Lu2CoSn] _chemical_formula_sum '[Lu8 Co4 Sn4]' _cell_volume [331.4012] _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 [ Lu Lu0 4 0.0000 0.0000 0.0000 1 Lu Lu1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.2500 0.2500 0.7500 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003414201
CdBi2Pd3
data_[Cd4Bi8Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [12.7918] _cell_length_b [7.2955] _cell_length_c [5.7003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CdBi2Pd3] _chemical_formula_sum '[Cd4 Bi8 Pd12]' _cell_volume [531.9625] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.1585 0.7500 1 Bi Bi1 8 0.1638 0.3315 0.2500 1 Pd Pd2 8 0.1676 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.5000 0.0000 1 ]
OQMD
529802
ScNi2Mo
data_[Sc4Ni8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1083] _cell_length_b [6.1083] _cell_length_c [6.1083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScNi2Mo] _chemical_formula_sum '[Sc4 Ni8 Mo4]' _cell_volume [227.9036] _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 0.0000 1 Ni Ni1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002569177
ZrTcP3
data_[Zr1Tc1P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8803] _cell_length_b [4.8803] _cell_length_c [4.8803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrTcP3] _chemical_formula_sum '[Zr1 Tc1 P3]' _cell_volume [116.2327] _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 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 P P2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002762541
TcPdF2
data_[Tc3Pd3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7095] _cell_length_b [2.7095] _cell_length_c [23.7389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TcPdF2] _chemical_formula_sum '[Tc3 Pd3 F6]' _cell_volume [150.9288] _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 [ Tc Tc0 3 -0.0000 -0.0000 0.5000 1 Pd Pd1 3 0.0000 0.0000 0.0000 1 F F2 6 0.0000 0.0000 0.0891 1 ]
ALEX_PBE
agm002498931
InBiPb3
data_[In1Bi1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7375] _cell_length_b [5.7375] _cell_length_c [5.7375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InBiPb3] _chemical_formula_sum '[In1 Bi1 Pb3]' _cell_volume [188.8686] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 Pb Pb2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002100436
TaMnFeNi
data_[Ta2Mn2Fe2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7138] _cell_length_b [3.7138] _cell_length_c [7.5580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TaMnFeNi] _chemical_formula_sum '[Ta2 Mn2 Fe2 Ni2]' _cell_volume [104.2447] _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 0.5000 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Fe Fe2 2 0.0000 0.5000 0.7500 1 Ni Ni3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005570053
K2Ce2I7
data_[K4Ce4I14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.3395] _cell_length_b [12.0255] _cell_length_c [8.4473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [K2Ce2I7] _chemical_formula_sum '[K4 Ce4 I14]' _cell_volume [1050.3120] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2467 0.5000 0.5000 1 Ce Ce1 4 0.0000 0.2213 0.0000 1 I I2 8 0.2500 0.2500 0.2461 1 I I3 4 0.0000 0.0000 0.2288 1 I I4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001649135
RbMgInHg2
data_[Rb1Mg1In1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6327] _cell_length_b [5.6327] _cell_length_c [5.6052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbMgInHg2] _chemical_formula_sum '[Rb1 Mg1 In1 Hg2]' _cell_volume [177.8365] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 Hg Hg3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005151689
Sr2PaPtS5
data_[Sr8Pa4Pt4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pa 1.5000 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9482] _cell_length_b [17.3462] _cell_length_c [12.6017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sr2PaPtS5] _chemical_formula_sum '[Sr8 Pa4 Pt4 S20]' _cell_volume [863.0385] _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 0.3827 0.1911 1 Sr Sr1 4 0.0000 0.3886 0.8433 1 Pa Pa2 4 0.0000 0.3087 0.5178 1 Pt Pt3 4 0.0000 0.0586 0.9304 1 S S4 4 0.0000 0.0003 0.2596 1 S S5 4 0.0000 0.1559 0.5174 1 S S6 4 0.0000 0.1992 0.1653 1 S S7 4 0.0000 0.2026 0.8702 1 S S8 4 0.0000 0.4612 0.5290 1 ]
ALEX_PBE
agm002972161
Cr(CoPd)2
data_[Cr2Co4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.8038] _cell_length_b [5.8038] _cell_length_c [3.9383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cr(CoPd)2] _chemical_formula_sum '[Cr2 Co4 Pd4]' _cell_volume [132.6576] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.1358 0.3642 0.0000 1 Pd Pd2 4 0.1704 0.6704 0.5000 1 ]
ALEX_SCAN
agm002282249
K3LuBr6
data_[K9Lu3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Lu 1.2700 1.7500 1.0010 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.1333] _cell_length_b [8.1333] _cell_length_c [18.9752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [K3LuBr6] _chemical_formula_sum '[K9 Lu3 Br18]' _cell_volume [1087.0597] _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 6 0.0000 0.0000 0.2197 1 K K1 3 -0.0000 0.0000 0.5000 1 Lu Lu2 3 0.0000 0.0000 0.0000 1 Br Br3 18 0.0363 0.7486 0.0835 1 ]
ALEX_PBE
agm002124848
PIrS
data_[P2Ir2S2] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.7760] _cell_length_b [3.0506] _cell_length_c [4.5246] _cell_angle_alpha [90.0000] _cell_angle_beta [93.4894] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [PIrS] _chemical_formula_sum '[P2 Ir2 S2]' _cell_volume [93.3546] _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 0.4636 0.0000 0.9196 1 Ir Ir1 2 0.1780 0.0000 0.1841 1 S S2 2 0.4014 0.5000 0.5086 1 ]
ALEX_PBE
agm003958892
KTlSe2
data_[K2Tl2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8246] _cell_length_b [4.8246] _cell_length_c [9.5887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KTlSe2] _chemical_formula_sum '[K2 Tl2 Se4]' _cell_volume [223.1888] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005213842
TiFeNiRh
data_[Ti1Fe1Ni1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6610] _cell_length_b [3.7181] _cell_length_c [3.8330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TiFeNiRh] _chemical_formula_sum '[Ti1 Fe1 Ni1 Rh1]' _cell_volume [52.1743] _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 0.5000 0.0000 0.0000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 Rh Rh3 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005530122
Ba3Cd2
data_[Ba6Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2786] _cell_length_b [4.2786] _cell_length_c [23.7677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba3Cd2] _chemical_formula_sum '[Ba6 Cd4]' _cell_volume [435.1043] _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 0.5000 0.5000 0.1445 1 Ba Ba1 2 0.5000 0.5000 0.3206 1 Ba Ba2 1 0.0000 0.0000 0.0000 1 Ba Ba3 1 0.5000 0.5000 0.5000 1 Cd Cd4 2 0.0000 0.0000 0.2293 1 Cd Cd5 2 0.0000 0.0000 0.4109 1 ]
ALEX_PBE
agm003447629
Tb4Tl2H
data_[Tb8Tl4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2028] _cell_length_b [6.7644] _cell_length_c [9.0752] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4995] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tb4Tl2H] _chemical_formula_sum '[Tb8 Tl4 H2]' _cell_volume [363.1557] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2373 0.5002 0.2689 1 Tb Tb1 2 0.2187 0.7500 0.6278 1 Tb Tb2 2 0.3192 0.2500 0.9298 1 Tl Tl3 2 0.1555 0.7500 0.9579 1 Tl Tl4 2 0.2921 0.2500 0.5805 1 H H5 2 0.4257 0.2500 0.1982 1 ]
ALEX_PBE
agm003473170
Sm5Cd2Ir
data_[Sm20Cd8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7191] _cell_length_b [12.4960] _cell_length_c [13.0516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm5Cd2Ir] _chemical_formula_sum '[Sm20 Cd8 Ir4]' _cell_volume [932.7521] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.1298 0.0649 1 Sm Sm1 8 0.0000 0.4211 0.1024 1 Sm Sm2 4 0.0000 0.0953 0.7500 1 Cd Cd3 8 0.0000 0.3171 0.6389 1 Ir Ir4 4 0.0000 0.2628 0.2500 1 ]
ALEX_PBE
agm005166032
PmNd5HoEr2
data_[Pm4Nd20Ho4Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6575] _cell_length_b [20.4260] _cell_length_c [10.7522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [PmNd5HoEr2] _chemical_formula_sum '[Pm4 Nd20 Ho4 Er8]' _cell_volume [1242.5355] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.2005 0.0097 1 Nd Nd1 4 0.0000 0.0161 0.0209 1 Nd Nd2 4 0.0000 0.2810 0.3095 1 Nd Nd3 4 0.0000 0.2966 0.7040 1 Nd Nd4 4 0.0000 0.3896 0.0242 1 Nd Nd5 4 0.0000 0.4806 0.7429 1 Ho Ho6 4 0.0000 0.4098 0.4592 1 Er Er7 4 0.0000 0.1106 0.7392 1 Er Er8 4 0.0000 0.1158 0.3143 1 ]
ALEX_PBE
agm004614778
Tb6BiTe3P2
data_[Tb12Bi2Te6P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.8182] _cell_length_b [4.2241] _cell_length_c [8.6716] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2880] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb6BiTe3P2] _chemical_formula_sum '[Tb12 Bi2 Te6 P4]' _cell_volume [667.9889] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0181 0.0000 0.2605 1 Tb Tb1 4 0.1726 0.5000 0.1227 1 Tb Tb2 4 0.1772 0.5000 0.5646 1 Bi Bi3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.1602 0.0000 0.8337 1 Te Te5 2 0.0000 0.5000 0.5000 1 P P6 4 0.1700 0.0000 0.3390 1 ]
ALEX_PBE
agm005196752
CeSmGeTe
data_[Ce3Sm3Ge3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3407] _cell_length_b [4.3407] _cell_length_c [21.6609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeSmGeTe] _chemical_formula_sum '[Ce3 Sm3 Ge3 Te3]' _cell_volume [353.4520] _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 3 0.0000 0.0000 0.9912 1 Sm Sm1 3 0.0000 0.0000 0.5081 1 Ge Ge2 3 0.0000 0.0000 0.2507 1 Te Te3 3 0.0000 0.0000 0.7500 1 ]
JARVIS-DFT
JVASP-118425
HPbI
data_[H1Pb1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.3801] _cell_length_b [5.3801] _cell_length_c [3.7257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [HPbI] _chemical_formula_sum '[H1 Pb1 I1]' _cell_volume [93.3949] _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 [ H H0 1 0.0000 0.0000 0.0000 1 Pb Pb1 1 0.6667 0.3333 0.0000 1 I I2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm006121395
PrY5As6
data_[Pr2Y10As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2019] _cell_length_b [12.4698] _cell_length_c [7.1992] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4973] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrY5As6] _chemical_formula_sum '[Pr2 Y10 As12]' _cell_volume [609.4618] _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 2 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.1652 0.5000 1 Y Y2 4 0.0000 0.3329 0.0000 1 Y Y3 2 0.0000 0.5000 0.5000 1 As As4 8 0.2458 0.3304 0.7461 1 As As5 4 0.2450 0.5000 0.2529 1 ]
ALEX_PBE
agm002562849
Nb3AsO
data_[Nb3As1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2393] _cell_length_b [4.2393] _cell_length_c [4.2393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Nb3AsO] _chemical_formula_sum '[Nb3 As1 O1]' _cell_volume [76.1868] _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 3 0.0000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.0000 1 O O2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004517803
Pm2Ga4PtRh3
data_[Pm2Ga4Pt1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2684] _cell_length_b [4.2684] _cell_length_c [10.2701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2Ga4PtRh3] _chemical_formula_sum '[Pm2 Ga4 Pt1 Rh3]' _cell_volume [187.1133] _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 [ Pm Pm0 2 0.0000 0.5000 0.7446 1 Ga Ga1 2 0.0000 0.5000 0.3684 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Ga Ga3 1 0.5000 0.5000 0.0000 1 Rh Rh4 2 0.0000 0.5000 0.1285 1 Rh Rh5 1 0.0000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.5000 1 ]
MP
mp-567511
H8PtCN8
data_[H32Pt4C4N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.9022] _cell_length_b [7.7952] _cell_length_c [7.1855] _cell_angle_alpha [90.0000] _cell_angle_beta [96.0999] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H8PtCN8] _chemical_formula_sum '[H32 Pt4 C4 N32]' _cell_volume [774.2908] _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 [ H H0 4 0.0452 0.6687 0.1527 1 H H1 4 0.1007 0.5038 0.2651 1 H H2 4 0.1151 0.5415 0.0409 1 H H3 4 0.3162 0.0506 0.2571 1 H H4 4 0.3375 0.5492 0.9578 1 H H5 4 0.4339 0.6249 0.6164 1 H H6 4 0.4618 0.7230 0.8386 1 H H7 4 0.4844 0.0008 0.3103 1 Pt Pt8 4 0.2243 0.7383 0.7411 1 C C9 4 0.4351 0.6056 0.7675 1 N N10 4 0.0850 0.1690 0.0223 1 N N11 4 0.1081 0.5988 0.1683 1 N N12 4 0.1098 0.0641 0.1337 1 N N13 4 0.1299 0.5391 0.7572 1 N N14 4 0.3192 0.5626 0.2285 1 N N15 4 0.3229 0.0584 0.8347 1 N N16 4 0.3330 0.1787 0.9317 1 N N17 4 0.3363 0.5665 0.8144 1 ]
OQMD
1227877
AcU
data_[Ac1U1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 U 1.3800 1.7500 0.9913 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.5131] _cell_length_b [3.5131] _cell_length_c [6.1072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AcU] _chemical_formula_sum '[Ac1 U1]' _cell_volume [65.2768] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.6667 0.3333 0.5000 1 U U1 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm001540780
ZrAgBi2Au
data_[Zr1Ag1Bi2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6090] _cell_length_b [5.6090] _cell_length_c [5.3777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrAgBi2Au] _chemical_formula_sum '[Zr1 Ag1 Bi2 Au1]' _cell_volume [169.1876] _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 0.0000 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
OQMD
524734
Cs2BaEr
data_[Cs8Ba4Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.0098] _cell_length_b [10.0098] _cell_length_c [10.0098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2BaEr] _chemical_formula_sum '[Cs8 Ba4 Er4]' _cell_volume [1002.9321] _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 8 0.2500 0.2500 0.2500 1 Ba Ba1 4 0.0000 0.0000 0.5000 1 Er Er2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002273249
ZrFeIr
data_[Zr3Fe3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.4647] _cell_length_b [6.4647] _cell_length_c [4.0200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ZrFeIr] _chemical_formula_sum '[Zr3 Fe3 Ir3]' _cell_volume [145.4951] _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 [ Zr Zr0 3 0.0000 0.4134 0.0000 1 Fe Fe1 3 0.0000 0.7658 0.5000 1 Ir Ir2 2 0.3333 0.6667 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006102165
Pr4Sm3Pb
data_[Pr8Sm6Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [10.2118] _cell_length_b [7.1995] _cell_length_c [7.2454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [53] _chemical_formula_structural [Pr4Sm3Pb] _chemical_formula_sum '[Pr8 Sm6 Pb2]' _cell_volume [532.6814] _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 0.2500 0.2540 0.2500 1 Pr Pr1 2 0.0000 0.0000 0.5000 1 Pr Pr2 2 0.0000 0.5000 0.0000 1 Sm Sm3 4 0.2500 0.2620 0.7500 1 Sm Sm4 2 0.0000 0.0000 0.0000 1 Pb Pb5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005204680
DyTmSiGe
data_[Dy2Tm2Si2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8803] _cell_length_b [4.2489] _cell_length_c [10.5520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [DyTmSiGe] _chemical_formula_sum '[Dy2 Tm2 Si2 Ge2]' _cell_volume [173.9695] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.8612 1 Tm Tm1 2 0.5000 0.0000 0.1397 1 Si Si2 2 0.5000 0.0000 0.4177 1 Ge Ge3 2 0.0000 0.0000 0.5814 1 ]
ALEX_PBE
agm005473551
YFe4Au
data_[Y4Fe16Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1271] _cell_length_b [7.1271] _cell_length_c [7.1271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YFe4Au] _chemical_formula_sum '[Y4 Fe16 Au4]' _cell_volume [362.0259] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 Fe Fe1 16 0.1253 0.3747 0.6253 1 Au Au2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001198339
ErAsRh2
data_[Er1As1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2011] _cell_length_b [4.2011] _cell_length_c [3.8246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErAsRh2] _chemical_formula_sum '[Er1 As1 Rh2]' _cell_volume [67.5001] _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 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
QE_TB
JQE-583598
LiY
data_[Li1Y1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8193] _cell_length_b [3.8193] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiY] _chemical_formula_sum '[Li1 Y1]' _cell_volume [123.5043] _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 Y Y1 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003609606
VAsS
data_[V1As1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2638] _cell_length_b [3.2638] _cell_length_c [5.1869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VAsS] _chemical_formula_sum '[V1 As1 S1]' _cell_volume [55.2535] _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 [ V V0 1 0.0000 0.0000 0.0000 1 As As1 1 0.0000 0.0000 0.5000 1 S S2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm006092674
NdIn5I8
data_[Nd2In10I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [14.4773] _cell_length_b [10.8307] _cell_length_c [10.2468] _cell_angle_alpha [90.0000] _cell_angle_beta [134.5510] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [NdIn5I8] _chemical_formula_sum '[Nd2 In10 I16]' _cell_volume [1144.9741] _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 0.2592 0.5000 1 In In1 4 0.1353 0.8754 0.3954 1 In In2 4 0.2348 0.6294 0.8809 1 In In3 2 0.0000 0.4322 0.0000 1 I I4 4 0.0644 0.5163 0.3841 1 I I5 4 0.0737 0.1764 0.2794 1 I I6 4 0.1768 0.9967 0.7396 1 I I7 4 0.2079 0.8352 0.1367 1 ]
ALEX_PBE
agm004080607
SrMn2Os
data_[Sr1Mn2Os1] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0216] _cell_length_b [3.0216] _cell_length_c [7.8781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrMn2Os] _chemical_formula_sum '[Sr1 Mn2 Os1]' _cell_volume [71.9271] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.7332 1 Mn Mn1 1 0.0000 0.0000 0.0737 1 Mn Mn2 1 0.5000 0.5000 0.2641 1 Os Os3 1 0.0000 0.0000 0.4291 1 ]
ALEX_PBE
agm006069739
HfCu3Pd4
data_[Hf2Cu6Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [8.9225] _cell_length_b [5.7876] _cell_length_c [4.5811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [HfCu3Pd4] _chemical_formula_sum '[Hf2 Cu6 Pd8]' _cell_volume [236.5702] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 Cu Cu2 2 0.2500 0.0000 0.5869 1 Cu Cu3 2 0.2500 0.5000 0.6078 1 Pd Pd4 4 0.0000 0.2575 0.5000 1 Pd Pd5 4 0.2500 0.2587 0.0995 1 ]
ALEX_PBE
agm005672991
Rb2Ag12Se7
data_[Rb2Ag12Se7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [10.9906] _cell_length_b [10.9906] _cell_length_c [4.6125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Rb2Ag12Se7] _chemical_formula_sum '[Rb2 Ag12 Se7]' _cell_volume [482.5181] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3333 0.6667 0.7459 1 Ag Ag1 6 0.0592 0.6614 0.2931 1 Ag Ag2 6 0.1010 0.8552 0.8022 1 Se Se3 6 0.1041 0.4218 0.2243 1 Se Se4 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005427997
Ni4TeMo
data_[Ni16Te4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8328] _cell_length_b [6.8328] _cell_length_c [6.8328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ni4TeMo] _chemical_formula_sum '[Ni16 Te4 Mo4]' _cell_volume [318.9999] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 16 0.1261 0.1261 0.6261 1 Te Te1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1043464
NbCoPd2
data_[Nb4Co4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1856] _cell_length_b [6.1856] _cell_length_c [6.1856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbCoPd2] _chemical_formula_sum '[Nb4 Co4 Pd8]' _cell_volume [236.6751] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.2500 0.2500 0.7500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002190646
Ti2Pt
data_[Ti8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8507] _cell_length_b [4.4213] _cell_length_c [7.5445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ti2Pt] _chemical_formula_sum '[Ti8 Pt4]' _cell_volume [195.1568] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0047 0.7500 0.7006 1 Ti Ti1 4 0.1752 0.7500 0.0813 1 Pt Pt2 4 0.2430 0.7500 0.4138 1 ]
ALEX_PBE
agm003728592
Pr3GaI
data_[Pr6Ga2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.3040] _cell_length_b [9.2350] _cell_length_c [8.5202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Pr3GaI] _chemical_formula_sum '[Pr6 Ga2 I2]' _cell_volume [338.6601] _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 0.0000 0.1864 0.6657 1 Pr Pr1 2 0.0000 0.0000 0.2450 1 Ga Ga2 2 0.0000 0.5000 0.5143 1 I I3 2 0.0000 0.5000 0.0648 1 ]
ALEX_PBE
agm004343184
MnAlIn2
data_[Mn1Al1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2281] _cell_length_b [4.1350] _cell_length_c [5.8903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MnAlIn2] _chemical_formula_sum '[Mn1 Al1 In2]' _cell_volume [78.6242] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.5000 0.0000 1 Al Al1 1 0.0000 0.5000 0.5000 1 In In2 2 0.5000 0.0000 0.2438 1 ]
ALEX_PBE
agm005999855
MnNb4Mo3
data_[Mn1Nb4Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2005] _cell_length_b [3.2005] _cell_length_c [12.8000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnNb4Mo3] _chemical_formula_sum '[Mn1 Nb4 Mo3]' _cell_volume [131.1120] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Nb Nb1 2 0.5000 0.5000 0.1183 1 Nb Nb2 2 0.5000 0.5000 0.3720 1 Mo Mo3 2 0.0000 0.0000 0.2452 1 Mo Mo4 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003372658
Pr5(HoTm6)2
data_[Pr10Ho4Tm24] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2739] _cell_length_b [7.0184] _cell_length_c [10.3375] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1997] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr5(HoTm6)2] _chemical_formula_sum '[Pr10 Ho4 Tm24]' _cell_volume [1236.0951] _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 0.1818 0.5000 0.2103 1 Pr Pr1 4 0.1874 0.0000 0.1811 1 Pr Pr2 2 0.0000 0.0000 0.5000 1 Ho Ho3 4 0.0000 0.2723 0.0000 1 Tm Tm4 8 0.1574 0.2471 0.8675 1 Tm Tm5 8 0.1626 0.2528 0.5199 1 Tm Tm6 4 0.0019 0.5000 0.6755 1 Tm Tm7 4 0.0244 0.0000 0.2457 1 ]
ALEX_PBE
agm005112061
ErPuSe2
data_[Er3Pu3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [R3m] _cell_length_a [3.9480] _cell_length_b [3.9480] _cell_length_c [21.7842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ErPuSe2] _chemical_formula_sum '[Er3 Pu3 Se6]' _cell_volume [294.0564] _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 [ Er Er0 3 0.0000 0.0000 0.4964 1 Pu Pu1 3 0.0000 0.0000 0.6708 1 Se Se2 3 0.0000 0.0000 0.0847 1 Se Se3 3 0.0000 0.0000 0.2481 1 ]
ALEX_PBE
agm005614898
Ho2Er8Th3
data_[Ho2Er8Th3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1313] _cell_length_b [6.1313] _cell_length_c [11.1035] _cell_angle_alpha [90.0441] _cell_angle_beta [100.5039] _cell_angle_gamma [99.6852] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ho2Er8Th3] _chemical_formula_sum '[Ho2 Er8 Th3]' _cell_volume [404.3516] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.3840 0.7309 0.5371 1 Er Er1 2 0.0758 0.3438 0.3067 1 Er Er2 2 0.1529 0.1932 0.6152 1 Er Er3 2 0.3064 0.8869 0.2291 1 Er Er4 2 0.4621 0.5775 0.8480 1 Th Th5 2 0.2323 0.0388 0.9249 1 Th Th6 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005613213
La2(Tb3Y)3
data_[La4Tb18Y6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.6582] _cell_length_b [10.2886] _cell_length_c [16.3666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [La2(Tb3Y)3] _chemical_formula_sum '[La4 Tb18 Y6]' _cell_volume [952.7778] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1642 0.1013 1 La La1 4 0.0000 0.1982 0.5050 1 Tb Tb2 4 0.0000 0.3274 0.8944 1 Tb Tb3 4 0.0000 0.3326 0.2923 1 Tb Tb4 4 0.0000 0.3383 0.7012 1 Tb Tb5 2 0.0000 0.0000 0.9154 1 Y Y6 2 0.0000 0.0000 0.3049 1 Y Y7 2 0.0000 0.0000 0.7066 1 Y Y8 2 0.0000 0.5000 0.0852 1 ]
ALEX_PBE
agm005906055
AcY4Cd
data_[Ac1Y4Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7083] _cell_length_b [3.7083] _cell_length_c [14.1286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcY4Cd] _chemical_formula_sum '[Ac1 Y4 Cd1]' _cell_volume [194.2914] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.0000 1 Y Y1 2 0.0000 0.0000 0.3617 1 Y Y2 2 0.5000 0.5000 0.1882 1 Cd Cd3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003394435
Sb2Te2I
data_[Sb8Te8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [7.9163] _cell_length_b [7.9163] _cell_length_c [16.2517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [Sb2Te2I] _chemical_formula_sum '[Sb8 Te8 I4]' _cell_volume [1018.4643] _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 8 0.0000 0.2069 0.4371 1 Te Te1 8 0.0000 0.2208 0.6320 1 I I2 4 0.0000 0.0000 0.0425 1 ]
OQMD
1722285
Nd2TaReO6
data_[Nd8Ta4Re4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9882] _cell_length_b [7.9882] _cell_length_c [7.9882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nd2TaReO6] _chemical_formula_sum '[Nd8 Ta4 Re4 O24]' _cell_volume [509.7465] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2500 0.2500 0.2500 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2477 1 ]
ALEX_PBE
agm005643369
Ce2TlAg
data_[Ce4Tl2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6076] _cell_length_b [4.6076] _cell_length_c [9.5665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce2TlAg] _chemical_formula_sum '[Ce4 Tl2 Ag2]' _cell_volume [203.0952] _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 0.0000 0.5000 0.2500 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 ]
OQMD
511818
CsAl2Cu
data_[Cs4Al8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3661] _cell_length_b [7.3661] _cell_length_c [7.3661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsAl2Cu] _chemical_formula_sum '[Cs4 Al8 Cu4]' _cell_volume [399.6784] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 Al Al1 8 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003746581
CsDyBr4
data_[Cs4Dy4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Dy 1.2200 1.7500 1.1310 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.5928] _cell_length_b [7.0835] _cell_length_c [7.9165] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3060] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CsDyBr4] _chemical_formula_sum '[Cs4 Dy4 Br16]' _cell_volume [946.8524] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1860 0.2500 1 Dy Dy1 4 0.2500 0.2500 0.0000 1 Br Br2 8 0.0978 0.3743 0.9392 1 Br Br3 8 0.1990 0.0710 0.6615 1 ]
ALEX_PBE
agm001916463
LaSmFeCu
data_[La4Sm4Fe4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0879] _cell_length_b [7.0879] _cell_length_c [7.0879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaSmFeCu] _chemical_formula_sum '[La4 Sm4 Fe4 Cu4]' _cell_volume [356.0841] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.2500 0.2500 0.7500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 Cu Cu3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006138050
Pr5TmGa6
data_[Pr10Tm2Ga12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2200] _cell_length_b [15.6891] _cell_length_c [7.3811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr5TmGa6] _chemical_formula_sum '[Pr10 Tm2 Ga12]' _cell_volume [604.4836] _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 0.0000 0.3293 0.5000 1 Pr Pr1 4 0.0000 0.3347 0.0000 1 Pr Pr2 2 0.0000 0.0000 0.5000 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 Ga Ga4 8 0.0000 0.1618 0.2416 1 Ga Ga5 4 0.0000 0.5000 0.2439 1 ]
OQMD
379093
SrBiAs2
data_[Sr4Bi4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4958] _cell_length_b [7.4958] _cell_length_c [7.4958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrBiAs2] _chemical_formula_sum '[Sr4 Bi4 As8]' _cell_volume [421.1744] _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 0.0000 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 As As2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001258141
HfGeO
data_[Hf1Ge1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.5043] _cell_length_b [3.5043] _cell_length_c [4.8423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [HfGeO] _chemical_formula_sum '[Hf1 Ge1 O1]' _cell_volume [51.4982] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.3333 0.6667 0.5000 1 Ge Ge1 1 0.6667 0.3333 0.0000 1 O O2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004681105
La8Ge(IrI)3
data_[La24Ge3Ir9I9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.6517] _cell_length_b [8.6517] _cell_length_c [23.8034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8Ge(IrI)3] _chemical_formula_sum '[La24 Ge3 Ir9 I9]' _cell_volume [1543.0333] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0161 0.5081 0.2687 1 La La1 6 0.0000 0.0000 0.2690 1 Ge Ge2 3 -0.0000 -0.0000 0.0000 1 Ir Ir3 9 0.0000 0.5000 0.0000 1 I I4 9 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005651563
TbCeTc
data_[Tb4Ce4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4147] _cell_length_b [4.1848] _cell_length_c [7.5024] _cell_angle_alpha [90.0000] _cell_angle_beta [122.3512] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbCeTc] _chemical_formula_sum '[Tb4 Ce4 Tc4]' _cell_volume [302.7502] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0933 0.5000 0.3775 1 Ce Ce1 4 0.1612 0.0000 0.0503 1 Tc Tc2 4 0.1259 0.0000 0.7161 1 ]
ALEX_SCAN
agm002992060
Mg2Al2Si
data_[Mg4Al4Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9514] _cell_length_b [7.9514] _cell_length_c [3.0020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg2Al2Si] _chemical_formula_sum '[Mg4 Al4 Si2]' _cell_volume [189.7983] _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 4 0.1822 0.6822 0.5000 1 Al Al1 4 0.1172 0.3828 0.0000 1 Si Si2 2 0.0000 0.0000 0.0000 1 ]
OQMD
303051
Dy3Te
data_[Dy6Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6472] _cell_length_b [4.6472] _cell_length_c [10.5001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy3Te] _chemical_formula_sum '[Dy6 Te2]' _cell_volume [226.7625] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.5000 0.2500 1 Dy Dy1 2 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.0000 0.0000 1 ]
OQMD
1569724
SmEu2Se3
data_[Sm1Eu2Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Eu 1.2000 1.8500 1.1985 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2413] _cell_length_b [4.2413] _cell_length_c [10.5105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SmEu2Se3] _chemical_formula_sum '[Sm1 Eu2 Se3]' _cell_volume [163.7359] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.5000 1 Eu Eu1 2 0.3333 0.6667 0.1682 1 Se Se2 2 0.3333 0.6667 0.6615 1 Se Se3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003415042
CeNd2Tl3
data_[Ce1Nd2Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6186] _cell_length_b [3.6186] _cell_length_c [13.4463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeNd2Tl3] _chemical_formula_sum '[Ce1 Nd2 Tl3]' _cell_volume [176.0660] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Nd Nd1 2 0.0000 0.0000 0.1656 1 Tl Tl2 2 0.5000 0.5000 0.3340 1 Tl Tl3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005849845
Ge(HCl)2
data_[Ge2H4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8055] _cell_length_b [3.9268] _cell_length_c [8.7217] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2706] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ge(HCl)2] _chemical_formula_sum '[Ge2 H4 Cl4]' _cell_volume [227.7498] _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 [ Ge Ge0 2 0.0000 0.0000 0.0000 1 H H1 4 0.0337 0.5000 0.4710 1 Cl Cl2 4 0.2140 0.5000 0.1723 1 ]
ALEX_PBE
agm002802894
SrBe2Cl
data_[Sr4Be8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.6567] _cell_length_b [8.6567] _cell_length_c [5.2330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrBe2Cl] _chemical_formula_sum '[Sr4 Be8 Cl4]' _cell_volume [392.1550] _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 0.0000 1 Be Be1 8 0.2297 0.7500 0.6250 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002151768
Tb2Ga
data_[Tb8Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.9416] _cell_length_b [6.9416] _cell_length_c [6.4851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Tb2Ga] _chemical_formula_sum '[Tb8 Ga4]' _cell_volume [312.4907] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1750 0.3250 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm001304346
NdDyPtPb
data_[Nd4Dy4Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4558] _cell_length_b [7.4558] _cell_length_c [7.4558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdDyPtPb] _chemical_formula_sum '[Nd4 Dy4 Pt4 Pb4]' _cell_volume [414.4661] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.7500 1 Dy Dy1 4 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-562206
LiHf2
data_[Li1Hf2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.9416] _cell_length_b [2.9416] _cell_length_c [7.3664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiHf2] _chemical_formula_sum '[Li1 Hf2]' _cell_volume [55.2031] _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 Hf Hf1 2 0.3333 0.6667 0.6543 1 ]
ALEX_PBE
agm004201964
AlHg2Os
data_[Al1Hg2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1790] _cell_length_b [3.1790] _cell_length_c [7.3865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlHg2Os] _chemical_formula_sum '[Al1 Hg2 Os1]' _cell_volume [74.6493] _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 0.6952 1 Hg Hg1 1 0.0000 0.0000 0.9734 1 Hg Hg2 1 0.5000 0.5000 0.2834 1 Os Os3 1 0.0000 0.0000 0.5480 1 ]
OQMD
397047
YBiTe2
data_[Y4Bi4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7513] _cell_length_b [7.7513] _cell_length_c [7.7513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YBiTe2] _chemical_formula_sum '[Y4 Bi4 Te8]' _cell_volume [465.7255] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Te Te2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005594895
Pr2(Sm2Tm)3
data_[Pr4Sm12Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1821] _cell_length_b [10.7203] _cell_length_c [11.7853] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1875] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2(Sm2Tm)3] _chemical_formula_sum '[Pr4 Sm12 Tm6]' _cell_volume [768.7509] _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 0.0000 0.1667 0.0000 1 Sm Sm1 8 0.2489 0.8336 0.7452 1 Sm Sm2 4 0.2484 0.5000 0.7454 1 Tm Tm3 4 0.0000 0.3344 0.5000 1 Tm Tm4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005958913
TlSn5Au2
data_[Tl2Sn10Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2838] _cell_length_b [7.1520] _cell_length_c [14.2268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TlSn5Au2] _chemical_formula_sum '[Tl2 Sn10 Au4]' _cell_volume [435.8759] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Sn Sn1 8 0.0000 0.2483 0.3571 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 Au Au3 4 0.0000 0.5000 0.2026 1 ]
QE_TB
JQE-541564
K3Ca
data_[K3Ca1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1824] _cell_length_b [4.2118] _cell_length_c [13.7730] _cell_angle_alpha [90.2175] _cell_angle_beta [90.1023] _cell_angle_gamma [90.1660] _symmetry_Int_Tables_number [1] _chemical_formula_structural [K3Ca] _chemical_formula_sum '[K3 Ca1]' _cell_volume [242.6134] _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 0.1368 0.0815 0.0662 1 K K1 1 0.1834 0.1094 0.5422 1 K K2 1 0.6356 0.5806 0.8059 1 Ca Ca3 1 0.6756 0.6029 0.3035 1 ]
ALEX_PBE
agm003493033
Dy6Si2C
data_[Dy12Si4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.2085] _cell_length_b [7.6846] _cell_length_c [11.0699] _cell_angle_alpha [90.0000] _cell_angle_beta [122.9657] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Dy6Si2C] _chemical_formula_sum '[Dy12 Si4 C2]' _cell_volume [443.1038] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1371 0.0339 0.7506 1 Dy Dy1 4 0.1976 0.7030 0.5539 1 Dy Dy2 4 0.3844 0.1627 0.5562 1 Si Si3 4 0.3080 0.1131 0.2440 1 C C4 2 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-794619
Ta2Cl
data_[Ta2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.1557] _cell_length_b [4.1557] _cell_length_c [5.2918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ta2Cl] _chemical_formula_sum '[Ta2 Cl1]' _cell_volume [79.1429] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.3333 0.6667 0.0000 1 Cl Cl1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003863054
TlAgPt
data_[Tl2Ag2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1770] _cell_length_b [3.1770] _cell_length_c [11.6428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TlAgPt] _chemical_formula_sum '[Tl2 Ag2 Pt2]' _cell_volume [117.5112] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.3244 1 Ag Ag1 2 0.0000 0.0000 0.0112 1 Pt Pt2 2 0.0000 0.0000 0.6644 1 ]
QE_TB
JQE-255231
BeSbSe
data_[Be1Sb1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2334] _cell_length_b [4.2334] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeSbSe] _chemical_formula_sum '[Be1 Sb1 Se1]' _cell_volume [151.7412] _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 0.2080 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.7719 1 ]
ALEX_SCAN
agm002281049
HoI
data_[Ho6I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8586] _cell_length_b [3.8586] _cell_length_c [31.2622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoI] _chemical_formula_sum '[Ho6 I6]' _cell_volume [403.1047] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 6 0.0000 0.0000 0.2084 1 I I1 6 0.0000 0.0000 0.3884 1 ]
ALEX_PBE
agm001188333
PmZnGa4
data_[Pm4Zn4Ga16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8400] _cell_length_b [7.8400] _cell_length_c [7.8400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmZnGa4] _chemical_formula_sum '[Pm4 Zn4 Ga16]' _cell_volume [481.8855] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Ga Ga2 16 0.1251 0.1251 0.6251 1 ]
ALEX_PBE
agm004174151
Na3Mg
data_[Na6Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8345] _cell_length_b [3.4605] _cell_length_c [6.3017] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9197] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Mg] _chemical_formula_sum '[Na6 Mg2]' _cell_volume [255.6141] _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 0.2441 0.0000 0.2378 1 Na Na1 2 0.0000 0.0000 0.5000 1 Mg Mg2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005565775
Li5(MgIn)2
data_[Li10Mg4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6250] _cell_length_b [4.5731] _cell_length_c [6.6048] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1409] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li5(MgIn)2] _chemical_formula_sum '[Li10 Mg4 In4]' _cell_volume [362.3788] _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 0.0574 0.5000 0.3367 1 Li Li1 4 0.1159 0.0000 0.6845 1 Li Li2 2 0.0000 0.0000 0.0000 1 Mg Mg3 4 0.2169 0.0000 0.3244 1 In In4 4 0.1542 0.5000 0.9898 1 ]
ALEX_PBE
agm005152841
Dy5YHo2Sc
data_[Dy20Y4Ho8Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.5236] _cell_length_b [19.9074] _cell_length_c [10.2946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Dy5YHo2Sc] _chemical_formula_sum '[Dy20 Y4 Ho8 Sc4]' _cell_volume [1131.9886] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0167 0.5163 1 Dy Dy1 4 0.0000 0.2747 0.8203 1 Dy Dy2 4 0.0000 0.2998 0.2061 1 Dy Dy3 4 0.0000 0.3768 0.5215 1 Y Y4 4 0.0000 0.4081 0.9559 1 Dy Dy5 4 0.0000 0.4818 0.2408 1 Ho Ho6 4 0.0000 0.1115 0.8112 1 Ho Ho7 4 0.0000 0.1145 0.2365 1 Sc Sc8 4 0.0000 0.1954 0.5153 1 ]
ALEX_PBE
agm005759117
CoNi14Ge
data_[Co2Ni28Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [8.1716] _cell_length_b [4.9879] _cell_length_c [8.6559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CoNi14Ge] _chemical_formula_sum '[Co2 Ni28 Ge2]' _cell_volume [352.8110] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.5000 0.0000 0.4594 1 Ni Ni1 8 0.2498 0.2485 0.3749 1 Ni Ni2 4 0.0000 0.2492 0.0417 1 Ni Ni3 4 0.2485 0.0000 0.1254 1 Ni Ni4 4 0.2486 0.0000 0.6243 1 Ni Ni5 4 0.5000 0.2489 0.7077 1 Ni Ni6 2 0.0000 0.0000 0.2921 1 Ni Ni7 2 0.0000 0.0000 0.7920 1 Ge Ge8 2 0.5000 0.0000 0.9586 1 ]
ALEX_PBE
agm005110019
Nd2SnS
data_[Nd6Sn3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9492] _cell_length_b [3.9492] _cell_length_c [24.7232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Nd2SnS] _chemical_formula_sum '[Nd6 Sn3 S3]' _cell_volume [333.9278] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.0684 1 Nd Nd1 3 0.0000 0.0000 0.2649 1 Sn Sn2 3 0.0000 0.0000 0.4993 1 S S3 3 0.0000 0.0000 0.6674 1 ]
ALEX_PBE
agm005951412
Ba(MgSn)3
data_[Ba2Mg6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.9300] _cell_length_b [4.9929] _cell_length_c [10.6637] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9817] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ba(MgSn)3] _chemical_formula_sum '[Ba2 Mg6 Sn6]' _cell_volume [421.1957] _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 0.0677 0.2500 0.7015 1 Mg Mg1 2 0.2255 0.2500 0.1334 1 Mg Mg2 2 0.3789 0.7500 0.5030 1 Mg Mg3 2 0.4802 0.7500 0.0935 1 Sn Sn4 2 0.1231 0.7500 0.9742 1 Sn Sn5 2 0.2490 0.2500 0.4022 1 Sn Sn6 2 0.4103 0.7500 0.7843 1 ]
ALEX_PBE
agm003822950
Se3Br
data_[Se6Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [5.7846] _cell_length_b [5.7846] _cell_length_c [5.7846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Se3Br] _chemical_formula_sum '[Se6 Br2]' _cell_volume [193.5666] _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 [ Se Se0 6 0.0000 0.0000 0.5000 1 Br Br1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004769166
Cs2CrBSe4
data_[Cs16Cr8B8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.1337] _cell_length_b [13.9192] _cell_length_c [25.4043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2CrBSe4] _chemical_formula_sum '[Cs16 Cr8 B8 Se32]' _cell_volume [2168.9457] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 16 0.0000 0.0000 0.1772 1 Cr Cr1 8 0.0000 0.0000 0.0000 1 B B2 8 0.0000 0.0000 0.5000 1 Se Se3 32 0.0383 0.1681 0.7038 1 ]
ALEX_PBE
agm005951787
Ho(MnB)3
data_[Ho2Mn6B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.6119] _cell_length_b [7.6119] _cell_length_c [2.9960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Ho(MnB)3] _chemical_formula_sum '[Ho2 Mn6 B6]' _cell_volume [150.3337] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.3333 0.6667 0.7500 1 Mn Mn1 6 0.0669 0.3024 0.2500 1 B B2 6 0.0364 0.5772 0.2500 1 ]
OQMD
1229547
GaPt
data_[Ga1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.0200] _cell_length_b [3.0200] _cell_length_c [3.9797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [GaPt] _chemical_formula_sum '[Ga1 Pt1]' _cell_volume [31.4338] _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 0.6667 0.3333 0.5000 1 Pt Pt1 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm005203024
ErAsHRu
data_[Er2As2H2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0961] _cell_length_b [4.0961] _cell_length_c [7.0725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ErAsHRu] _chemical_formula_sum '[Er2 As2 H2 Ru2]' _cell_volume [118.6632] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.5000 0.6603 1 As As1 2 0.0000 0.5000 0.1910 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 H H3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004954428
AcFe2BiO6
data_[Ac2Fe4Bi2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8365] _cell_length_b [5.8750] _cell_length_c [10.1182] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1620] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [AcFe2BiO6] _chemical_formula_sum '[Ac2 Fe4 Bi2 O12]' _cell_volume [283.6420] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.1921 0.0137 0.2152 1 Bi Bi2 2 0.5000 0.0000 0.0000 1 O O3 4 0.1379 0.1605 0.7823 1 O O4 4 0.1994 0.6377 0.5288 1 O O5 4 0.4885 0.2058 0.6284 1 ]
QE_TB
JQE-525028
InO
data_[In8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [5.5511] _cell_length_b [5.5511] _cell_length_c [5.5511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [InO] _chemical_formula_sum '[In8 O8]' _cell_volume [171.0566] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.0000 0.0000 0.0000 1 O O1 8 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004130507
TePbCl2
data_[Te3Pb3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6226] _cell_length_b [3.6226] _cell_length_c [28.3988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TePbCl2] _chemical_formula_sum '[Te3 Pb3 Cl6]' _cell_volume [322.7510] _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 [ Te Te0 3 0.0000 0.0000 0.7480 1 Pb Pb1 3 0.0000 0.0000 0.5052 1 Cl Cl2 3 0.0000 0.0000 0.0079 1 Cl Cl3 3 0.0000 0.0000 0.2389 1 ]
ALEX_PBE
agm001837065
RbZnAu
data_[Rb2Zn2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6910] _cell_length_b [3.6910] _cell_length_c [12.4088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [RbZnAu] _chemical_formula_sum '[Rb2 Zn2 Au2]' _cell_volume [169.0506] _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 0.0036 1 Zn Zn1 2 0.0000 0.0000 0.2733 1 Au Au2 2 0.0000 0.0000 0.7231 1 ]
QE_TB
JQE-503949
HfZnRe
data_[Hf1Zn1Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.5329] _cell_length_b [2.5329] _cell_length_c [6.4043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [HfZnRe] _chemical_formula_sum '[Hf1 Zn1 Re1]' _cell_volume [35.5822] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.9965 1 Zn Zn1 1 0.6667 0.3333 0.6549 1 Re Re2 1 0.3333 0.6667 0.3486 1 ]
ALEX_PBE
agm004321744
LaAs2Ir
data_[La1As2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3195] _cell_length_b [3.3195] _cell_length_c [7.1928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaAs2Ir] _chemical_formula_sum '[La1 As2 Ir1]' _cell_volume [79.2593] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 As As1 2 0.0000 0.0000 0.1963 1 Ir Ir2 1 0.5000 0.5000 0.0000 1 ]