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8.78k
ALEX_PBE
agm005290181
HoAlFe
data_[Ho8Al8Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [8.6754] _cell_length_b [5.3759] _cell_length_c [9.1689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [HoAlFe] _chemical_formula_sum '[Ho8 Al8 Fe8]' _cell_volume [427.6174] _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 [ Ho Ho0 4 0.1759 0.0000 0.3313 1 Ho Ho1 4 0.3039 0.0000 0.6663 1 Al Al2 4 0.2333 0.0000 0.0049 1 Al Al3 4 0.5000 0.2475 0.4126 1 Fe Fe4 4 0.0000 0.2312 0.5893 1 Fe Fe5 2 0.0000 0.0000 0.8269 1 Fe Fe6 2 0.5000 0.0000 0.1660 1 ]
ALEX_SCAN
agm001747607
SrSnIO2
data_[Sr1Sn1I1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5982] _cell_length_b [4.5982] _cell_length_c [6.1165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrSnIO2] _chemical_formula_sum '[Sr1 Sn1 I1 O2]' _cell_volume [129.3202] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005128150
BaNd2Hg
data_[Ba3Nd6Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9199] _cell_length_b [3.9199] _cell_length_c [34.2826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaNd2Hg] _chemical_formula_sum '[Ba3 Nd6 Hg3]' _cell_volume [456.2006] _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 [ Ba Ba0 3 0.0000 0.0000 0.5000 1 Nd Nd1 3 0.0000 0.0000 0.0674 1 Nd Nd2 3 0.0000 0.0000 0.2661 1 Hg Hg3 3 0.0000 0.0000 0.6665 1 ]
ALEX_PBE
agm002851727
Mg2TlP
data_[Mg8Tl4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6059] _cell_length_b [7.6059] _cell_length_c [6.7576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mg2TlP] _chemical_formula_sum '[Mg8 Tl4 P4]' _cell_volume [390.9200] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.1813 0.2500 0.1250 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 P P2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002592741
ScCuNi3
data_[Sc1Cu1Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2939] _cell_length_b [4.2939] _cell_length_c [4.2939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScCuNi3] _chemical_formula_sum '[Sc1 Cu1 Ni3]' _cell_volume [79.1717] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Ni Ni2 3 0.0000 0.0000 0.5000 1 ]
OQMD
497371
BaScPb2
data_[Ba4Sc4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8878] _cell_length_b [7.8878] _cell_length_c [7.8878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaScPb2] _chemical_formula_sum '[Ba4 Sc4 Pb8]' _cell_volume [490.7632] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-733172
ReTe
data_[Re1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3374] _cell_length_b [3.3374] _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 [ReTe] _chemical_formula_sum '[Re1 Te1]' _cell_volume [94.3083] _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 [ Re Re0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005853689
Ac4Pr2Nd
data_[Ac8Pr4Nd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2373] _cell_length_b [6.3978] _cell_length_c [9.8285] _cell_angle_alpha [90.0000] _cell_angle_beta [117.2976] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac4Pr2Nd] _chemical_formula_sum '[Ac8 Pr4 Nd2]' _cell_volume [572.0453] _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 4 0.1390 0.0000 0.4160 1 Ac Ac1 4 0.2125 0.5000 0.1372 1 Pr Pr2 4 0.0657 0.5000 0.7094 1 Nd Nd3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002818814
CoBiRu2
data_[Co4Bi4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.9763] _cell_length_b [3.9763] _cell_length_c [17.8646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CoBiRu2] _chemical_formula_sum '[Co4 Bi4 Ru8]' _cell_volume [282.4591] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Ru Ru2 8 0.1756 0.2500 0.6250 1 ]
ALEX_PBE
agm005721760
Nd3Dy5Bi8
data_[Nd9Dy15Bi24] 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 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0582] _cell_length_b [9.0582] _cell_length_c [22.1715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd3Dy5Bi8] _chemical_formula_sum '[Nd9 Dy15 Bi24]' _cell_volume [1575.4692] _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 9 0.0000 0.5000 0.5000 1 Dy Dy1 9 0.0000 0.5000 0.0000 1 Dy Dy2 3 -0.0000 -0.0000 0.5000 1 Dy Dy3 3 0.0000 0.0000 0.0000 1 Bi Bi4 18 0.0039 0.5019 0.2519 1 Bi Bi5 6 0.0000 0.0000 0.2529 1 ]
ALEX_PBE
agm005056940
Sc4SbAuO
data_[Sc16Sb4Au4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.0598] _cell_length_b [14.8979] _cell_length_c [6.0730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sc4SbAuO] _chemical_formula_sum '[Sc16 Sb4 Au4 O4]' _cell_volume [548.2566] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2500 0.2500 0.0000 1 Sc Sc1 4 0.0000 0.0675 0.7500 1 Sc Sc2 4 0.0000 0.4107 0.7500 1 Sb Sb3 4 0.0000 0.3935 0.2500 1 Au Au4 4 0.0000 0.1177 0.2500 1 O O5 4 0.0000 0.2533 0.7500 1 ]
ALEX_PBE
agm003726446
LiPuO3
data_[Li4Pu4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5640] _cell_length_b [12.4744] _cell_length_c [5.5274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiPuO3] _chemical_formula_sum '[Li4 Pu4 O12]' _cell_volume [245.7400] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.4441 0.7500 1 Pu Pu1 4 0.0000 0.1764 0.7500 1 O O2 8 0.0000 0.3293 0.0038 1 O O3 4 0.0000 0.0207 0.7500 1 ]
ALEX_PBE
agm005932849
Y3ZnPd3
data_[Y12Zn4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0708] _cell_length_b [10.4213] _cell_length_c [14.3413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Y3ZnPd3] _chemical_formula_sum '[Y12 Zn4 Pd12]' _cell_volume [608.4059] _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 8 0.0000 0.1937 0.6037 1 Y Y1 4 0.0000 0.4669 0.7500 1 Zn Zn2 4 0.0000 0.5000 0.0000 1 Pd Pd3 8 0.0000 0.0919 0.0927 1 Pd Pd4 4 0.0000 0.2556 0.2500 1 ]
OQMD
1362970
Sr(BiS2)2
data_[Sr4Bi8S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.5828] _cell_length_b [5.4741] _cell_length_c [6.6549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.7809] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr(BiS2)2] _chemical_formula_sum '[Sr4 Bi8 S16]' _cell_volume [786.1692] _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 0.2204 0.0000 0.2190 1 Bi Bi1 4 0.0567 0.5000 0.2243 1 Bi Bi2 4 0.1005 0.0000 0.6890 1 S S3 4 0.0736 0.0000 0.2972 1 S S4 4 0.0884 0.5000 0.5994 1 S S5 4 0.1597 0.5000 0.0395 1 S S6 4 0.2165 0.0000 0.6732 1 ]
MP
mp-756799
Ti2Nb2(CuO4)3
data_[Ti4Nb4Cu6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.5822] _cell_length_b [7.5418] _cell_length_c [7.5283] _cell_angle_alpha [90.0000] _cell_angle_beta [134.6093] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti2Nb2(CuO4)3] _chemical_formula_sum '[Ti4 Nb4 Cu6 O24]' _cell_volume [427.7339] _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 [ Ti Ti0 4 0.2500 0.2500 0.5000 1 Nb Nb1 4 0.2500 0.2500 0.0000 1 Cu Cu2 2 0.0000 0.0000 0.5000 1 Cu Cu3 2 0.0000 0.5000 0.0000 1 Cu Cu4 2 0.0000 0.5000 0.5000 1 O O5 8 0.0019 0.3118 0.1829 1 O O6 8 0.1883 0.3189 0.6867 1 O O7 4 0.1781 0.0000 0.8655 1 O O8 4 0.1836 0.0000 0.4948 1 ]
ALEX_PBE
agm003590747
Sr(AlAu3)4
data_[Sr2Al8Au24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [8.9755] _cell_length_b [8.9755] _cell_length_c [8.9755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Sr(AlAu3)4] _chemical_formula_sum '[Sr2 Al8 Au24]' _cell_volume [723.0518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.2500 0.2500 0.2500 1 Au Au2 24 0.0000 0.1584 0.3446 1 ]
ALEX_PBE
agm001824965
Tm12H5Pd3
data_[Tm96H40Pd24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [14.9250] _cell_length_b [14.9250] _cell_length_c [14.9250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Tm12H5Pd3] _chemical_formula_sum '[Tm96 H40 Pd24]' _cell_volume [3324.6575] _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 [ Tm Tm0 96 0.0376 0.0588 0.6539 1 Pd Pd1 24 0.0000 0.2500 0.1250 1 H H2 24 0.0000 0.2500 0.3750 1 H H3 16 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002107803
TiTeN
data_[Ti2Te2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.5354] _cell_length_b [2.9110] _cell_length_c [8.2702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [TiTeN] _chemical_formula_sum '[Ti2 Te2 N2]' _cell_volume [133.2627] _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 [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Te Te1 2 0.2500 0.0000 0.6825 1 N N2 2 0.2500 0.5000 0.0395 1 ]
ALEX_PBE
agm004997541
PrNdSm2Dy
data_[Pr2Nd2Sm4Dy2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.2610] _cell_length_b [8.3561] _cell_length_c [6.7473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [PrNdSm2Dy] _chemical_formula_sum '[Pr2 Nd2 Sm4 Dy2]' _cell_volume [353.0026] _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 Nd Nd1 2 0.2500 0.5000 0.8380 1 Sm Sm2 4 0.2500 0.3044 0.3105 1 Dy Dy3 2 0.2500 0.0000 0.5766 1 ]
ALEX_PBE
agm001450742
CdNiPbCl2
data_[Cd1Ni1Pb1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6170] _cell_length_b [4.6170] _cell_length_c [5.5862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdNiPbCl2] _chemical_formula_sum '[Cd1 Ni1 Pb1 Cl2]' _cell_volume [119.0779] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002148027
RbCuF4
data_[Rb4Cu4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.9410] _cell_length_b [5.9410] _cell_length_c [11.5053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [RbCuF4] _chemical_formula_sum '[Rb4 Cu4 F16]' _cell_volume [406.0849] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.2500 1 Cu Cu1 4 0.0000 0.5000 0.0000 1 F F2 16 0.1490 0.3510 0.8926 1 ]
ALEX_PBE
agm004879207
CsNb2WO8
data_[Cs1Nb2W1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9142] _cell_length_b [5.9142] _cell_length_c [8.4427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CsNb2WO8] _chemical_formula_sum '[Cs1 Nb2 W1 O8]' _cell_volume [255.7394] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Nb Nb1 2 0.3333 0.6667 0.7097 1 W W2 1 0.0000 0.0000 0.5000 1 O O3 6 0.1564 0.3127 0.6381 1 O O4 2 0.3333 0.6667 0.9207 1 ]
ALEX_PBE
agm001349179
ThZnAgPb
data_[Th4Zn4Ag4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2545] _cell_length_b [7.2545] _cell_length_c [7.2545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThZnAgPb] _chemical_formula_sum '[Th4 Zn4 Ag4 Pb4]' _cell_volume [381.7813] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003661596
Na(Cd3Hg2)2
data_[Na1Cd6Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [8.5663] _cell_length_b [8.5663] _cell_length_c [4.4700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Na(Cd3Hg2)2] _chemical_formula_sum '[Na1 Cd6 Hg4]' _cell_volume [284.0743] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Cd Cd1 3 0.1997 0.8003 0.5000 1 Cd Cd2 3 0.5373 0.0747 0.0000 1 Hg Hg3 3 0.3749 0.1874 0.5000 1 Hg Hg4 1 0.3333 0.6667 0.0000 1 ]
ALEX_SCAN
agm002197283
GdAlNi2
data_[Gd2Al2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.9896] _cell_length_b [3.9541] _cell_length_c [6.5014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [GdAlNi2] _chemical_formula_sum '[Gd2 Al2 Ni4]' _cell_volume [128.2707] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.2500 0.0000 0.7103 1 Al Al1 2 0.2500 0.5000 0.3361 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 Ni Ni3 2 0.2500 0.0000 0.1274 1 ]
ALEX_PBE
agm003521773
In2TeBr8
data_[In4Te2Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9498] _cell_length_b [7.9286] _cell_length_c [9.1497] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7934] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [In2TeBr8] _chemical_formula_sum '[In4 Te2 Br16]' _cell_volume [994.0773] _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 [ In In0 4 0.2284 0.0000 0.3100 1 Te Te1 2 0.0000 0.0000 0.0000 1 Br Br2 8 0.1314 0.2425 0.1421 1 Br Br3 4 0.0990 0.5000 0.7194 1 Br Br4 4 0.1785 0.0000 0.5576 1 ]
ALEX_PBE
agm001084641
Sr4Mg2F
data_[Sr8Mg4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1461] _cell_length_b [5.1461] _cell_length_c [19.8865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr4Mg2F] _chemical_formula_sum '[Sr8 Mg4 F2]' _cell_volume [526.6426] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.1853 1 Sr Sr1 4 0.0000 0.5000 0.0000 1 Mg Mg2 4 0.0000 0.0000 0.3687 1 F F3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003632663
PuBP2
data_[Pu2B2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.3687] _cell_length_b [3.3687] _cell_length_c [11.0378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PuBP2] _chemical_formula_sum '[Pu2 B2 P4]' _cell_volume [125.2576] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0000 1 B B1 2 0.0000 0.5000 0.7500 1 P P2 4 0.0000 0.0000 0.3520 1 ]
ALEX_PBE
agm005547724
FePd6
data_[Fe3Pd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4116] _cell_length_b [4.4116] _cell_length_c [18.9149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [FePd6] _chemical_formula_sum '[Fe3 Pd18]' _cell_volume [318.8132] _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 [ Fe Fe0 3 0.0000 0.0000 0.0000 1 Pd Pd1 6 0.0000 0.0000 0.1396 1 Pd Pd2 6 0.0000 0.0000 0.2882 1 Pd Pd3 6 0.0000 0.0000 0.4296 1 ]
ALEX_PBE
agm004652365
La3Nd(HoP3)2
data_[La6Nd2Ho4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2104] _cell_length_b [12.4882] _cell_length_c [7.2104] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4696] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3Nd(HoP3)2] _chemical_formula_sum '[La6 Nd2 Ho4 P12]' _cell_volume [612.1325] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1658 0.5000 1 La La1 2 0.0000 0.5000 0.5000 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Ho Ho3 4 0.0000 0.3330 0.0000 1 P P4 8 0.2492 0.1696 0.2388 1 P P5 4 0.2401 0.5000 0.2381 1 ]
MP
mp-1188960
Tc(I3O)2
data_[Tc2I12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [7.9281] _cell_length_b [7.9281] _cell_length_c [8.6298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [128] _chemical_formula_structural [Tc(I3O)2] _chemical_formula_sum '[Tc2 I12 O4]' _cell_volume [542.4309] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.5000 1 I I1 8 0.1075 0.3210 0.5000 1 I I2 4 0.0000 0.0000 0.1906 1 O O3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004566914
K2Pd(BrF2)2
data_[K4Pd2Br4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.8156] _cell_length_b [6.8156] _cell_length_c [8.3600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2Pd(BrF2)2] _chemical_formula_sum '[K4 Pd2 Br4 F8]' _cell_volume [388.3451] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.2500 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.2972 1 F F3 8 0.2044 0.2044 0.0000 1 ]
ALEX_PBE
agm004672027
Cs3TlGe2I9
data_[Cs3Tl1Ge2I9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [8.6061] _cell_length_b [8.6061] _cell_length_c [10.7007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs3TlGe2I9] _chemical_formula_sum '[Cs3 Tl1 Ge2 I9]' _cell_volume [686.3717] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.6831 1 Cs Cs1 1 0.0000 0.0000 0.0000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 Ge Ge3 2 0.3333 0.6667 0.1641 1 I I4 6 0.1747 0.3495 0.3165 1 I I5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002714493
YNi2Se
data_[Y4Ni8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3994] _cell_length_b [6.3994] _cell_length_c [6.3994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YNi2Se] _chemical_formula_sum '[Y4 Ni8 Se4]' _cell_volume [262.0735] _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 Ni Ni1 8 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003442796
Sm2ErSc4
data_[Sm4Er2Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.6597] _cell_length_b [21.0645] _cell_length_c [5.2373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sm2ErSc4] _chemical_formula_sum '[Sm4 Er2 Sc8]' _cell_volume [403.7378] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.4262 0.5000 1 Er Er1 2 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.0000 0.1981 0.5000 1 Sc Sc3 4 0.0000 0.3172 0.0000 1 ]
ALEX_PBE
agm001995328
Ac2TcGe
data_[Ac6Tc3Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6594] _cell_length_b [3.6594] _cell_length_c [30.7789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2TcGe] _chemical_formula_sum '[Ac6 Tc3 Ge3]' _cell_volume [356.9480] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.0861 1 Tc Tc1 3 0.0000 0.0000 0.0000 1 Ge Ge2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004826442
CeHo(ThSe2)2
data_[Ce1Ho1Th2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1114] _cell_length_b [4.1279] _cell_length_c [7.3459] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9031] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CeHo(ThSe2)2] _chemical_formula_sum '[Ce1 Ho1 Th2 Se4]' _cell_volume [204.0114] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Ho Ho1 1 0.5000 0.5000 0.0000 1 Th Th2 1 0.0000 0.5000 0.5000 1 Th Th3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2531 0.5000 0.2412 1 Se Se5 2 0.2599 0.0000 0.7628 1 ]
ALEX_PBE
agm001838314
LiThIn
data_[Li2Th2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4057] _cell_length_b [3.4057] _cell_length_c [12.5216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LiThIn] _chemical_formula_sum '[Li2 Th2 In2]' _cell_volume [145.2398] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.3071 1 Th Th1 2 0.0000 0.0000 0.6181 1 In In2 2 0.0000 0.0000 0.9249 1 ]
ALEX_PBE
agm003407159
Pm2SCl2
data_[Pm6S3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0380] _cell_length_b [4.0380] _cell_length_c [30.1027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2SCl2] _chemical_formula_sum '[Pm6 S3 Cl6]' _cell_volume [425.0704] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.3838 1 S S1 3 0.0000 0.0000 0.0000 1 Cl Cl2 6 0.0000 0.0000 0.2266 1 ]
OQMD
887926
ZrNpIn
data_[Zr4Np4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Np 1.3600 1.7500 1.0000 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0666] _cell_length_b [7.0666] _cell_length_c [7.0666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrNpIn] _chemical_formula_sum '[Zr4 Np4 In4]' _cell_volume [352.8853] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.2500 1 Np Np1 4 0.2500 0.2500 0.7500 1 In In2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001980638
TbAl2Cu
data_[Tb3Al6Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1035] _cell_length_b [3.1035] _cell_length_c [27.6053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbAl2Cu] _chemical_formula_sum '[Tb3 Al6 Cu3]' _cell_volume [230.2575] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 -0.0000 -0.0000 0.5000 1 Al Al1 6 0.0000 0.0000 0.2641 1 Cu Cu2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003416973
Ti3HRh2
data_[Ti12H4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.2867] _cell_length_b [4.4013] _cell_length_c [5.7632] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7030] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ti3HRh2] _chemical_formula_sum '[Ti12 H4 Rh8]' _cell_volume [321.0651] _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 8 0.1260 0.0007 0.1440 1 Ti Ti1 4 0.0000 0.4968 0.7500 1 H H2 4 0.0000 0.0063 0.7500 1 Rh Rh3 8 0.1850 0.4997 0.4750 1 ]
OQMD
1217349
AcCo
data_[Ac2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.1660] _cell_length_b [3.6497] _cell_length_c [5.1869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [AcCo] _chemical_formula_sum '[Ac2 Co2]' _cell_volume [97.7944] _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 0.2500 0.0000 0.7520 1 Co Co1 2 0.2500 0.5000 0.2600 1 ]
ALEX_PBE
agm002127108
RbInTe
data_[Rb2In2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.4044] _cell_length_b [5.7734] _cell_length_c [9.3667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6297] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbInTe] _chemical_formula_sum '[Rb2 In2 Te2]' _cell_volume [238.1641] _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 0.4914 0.2500 0.6456 1 In In1 2 0.4992 0.7500 0.9390 1 Te Te2 2 0.0060 0.2500 0.2775 1 ]
OQMD
1112905
In2FeOs
data_[In8Fe4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4941] _cell_length_b [6.4941] _cell_length_c [6.4941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [In2FeOs] _chemical_formula_sum '[In8 Fe4 Os4]' _cell_volume [273.8785] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.0000 1 In In1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002386410
Li2CaPb
data_[Li4Ca2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.9365] _cell_length_b [6.3846] _cell_length_c [6.2281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Li2CaPb] _chemical_formula_sum '[Li4 Ca2 Pb2]' _cell_volume [196.2939] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2258 0.3808 1 Ca Ca1 2 0.0000 0.0000 0.8991 1 Pb Pb2 2 0.0000 0.5000 0.7485 1 ]
ALEX_PBE
agm005805985
SmBePd2
data_[Sm4Be4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Be 1.5700 1.0500 0.5900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.1423] _cell_length_b [17.3122] _cell_length_c [3.9758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SmBePd2] _chemical_formula_sum '[Sm4 Be4 Pd8]' _cell_volume [285.1155] _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 4 0.0000 0.3554 0.0000 1 Be Be1 4 0.0000 0.0686 0.5000 1 Pd Pd2 4 0.0000 0.1991 0.5000 1 Pd Pd3 2 0.0000 0.0000 0.0000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003375441
Pr3Nd3Tm5
data_[Pr3Nd3Tm5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.6484] _cell_length_b [9.6484] _cell_length_c [5.5883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pr3Nd3Tm5] _chemical_formula_sum '[Pr3 Nd3 Tm5]' _cell_volume [450.5308] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.3690 0.0000 1 Nd Nd1 3 0.0000 0.5734 0.5000 1 Tm Tm2 3 0.0000 0.7341 0.0000 1 Tm Tm3 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm002680260
TiSnH2
data_[Ti4Sn4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6955] _cell_length_b [5.6955] _cell_length_c [5.6955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiSnH2] _chemical_formula_sum '[Ti4 Sn4 H8]' _cell_volume [184.7532] _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 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 H H2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002520261
MgRe3Te
data_[Mg1Re3Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5978] _cell_length_b [4.5978] _cell_length_c [4.5978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgRe3Te] _chemical_formula_sum '[Mg1 Re3 Te1]' _cell_volume [97.1962] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Re Re1 3 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001563702
KNb2PdPb
data_[K1Nb2Pd1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1078] _cell_length_b [5.1078] _cell_length_c [5.5287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNb2PdPb] _chemical_formula_sum '[K1 Nb2 Pd1 Pb1]' _cell_volume [144.2395] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Nb Nb1 2 0.0000 0.5000 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004831217
CeTm(PuS2)2
data_[Ce1Tm1Pu2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8213] _cell_length_b [3.9345] _cell_length_c [6.8534] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2634] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CeTm(PuS2)2] _chemical_formula_sum '[Ce1 Tm1 Pu2 S4]' _cell_volume [173.6351] _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 0.5000 0.5000 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 Pu Pu2 1 0.5000 0.0000 0.5000 1 Pu Pu3 1 0.5000 0.5000 0.0000 1 S S4 2 0.2460 0.5000 0.2413 1 S S5 2 0.2526 0.0000 0.7586 1 ]
ALEX_PBE
agm004583154
Na2Al2SiS6
data_[Na4Al4Si2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0195] _cell_length_b [10.4079] _cell_length_c [7.0987] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6502] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Al2SiS6] _chemical_formula_sum '[Na4 Al4 Si2 S12]' _cell_volume [426.0841] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1678 0.0000 1 Al Al1 4 0.0000 0.3306 0.5000 1 Si Si2 2 0.0000 0.0000 0.5000 1 S S3 8 0.2273 0.1609 0.6954 1 S S4 4 0.2462 0.5000 0.6907 1 ]
OQMD
938378
EuMgAg
data_[Eu4Mg4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0306] _cell_length_b [7.0306] _cell_length_c [7.0306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuMgAg] _chemical_formula_sum '[Eu4 Mg4 Ag4]' _cell_volume [347.5232] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.2500 0.2500 0.7500 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-1186538
PmAu3
data_[Pm4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0343] _cell_length_b [7.0343] _cell_length_c [7.0343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmAu3] _chemical_formula_sum '[Pm4 Au12]' _cell_volume [348.0677] _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 0.0000 0.0000 1 Au Au1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003312621
Ac2Zn3Cd2
data_[Ac4Zn6Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5152] _cell_length_b [4.8150] _cell_length_c [7.0451] _cell_angle_alpha [90.0000] _cell_angle_beta [113.7129] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Zn3Cd2] _chemical_formula_sum '[Ac4 Zn6 Cd4]' _cell_volume [357.6442] _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 4 0.1483 0.0000 0.2713 1 Zn Zn1 4 0.0783 0.5000 0.9061 1 Zn Zn2 2 0.0000 0.5000 0.5000 1 Cd Cd3 4 0.1578 0.0000 0.7786 1 ]
ALEX_PBE
agm002942478
Re(SnS)2
data_[Re2Sn4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.6362] _cell_length_b [5.6362] _cell_length_c [7.7200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Re(SnS)2] _chemical_formula_sum '[Re2 Sn4 S4]' _cell_volume [245.2399] _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 [ Re Re0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.5000 0.2500 1 S S2 4 0.0000 0.0000 0.3012 1 ]
OQMD
377442
MgCuSi2
data_[Mg4Cu4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2905] _cell_length_b [6.2905] _cell_length_c [6.2905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgCuSi2] _chemical_formula_sum '[Mg4 Cu4 Si8]' _cell_volume [248.9126] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Si Si1 8 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004072165
SrSi2Ir
data_[Sr1Si2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2277] _cell_length_b [3.2277] _cell_length_c [7.1469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrSi2Ir] _chemical_formula_sum '[Sr1 Si2 Ir1]' _cell_volume [74.4584] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.4969 1 Si Si1 1 0.0000 0.0000 0.9844 1 Si Si2 1 0.5000 0.5000 0.1822 1 Ir Ir3 1 0.5000 0.5000 0.8365 1 ]
ALEX_PBE
agm001659726
TaSbHPd2
data_[Ta1Sb1H1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0867] _cell_length_b [4.0867] _cell_length_c [4.3270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaSbHPd2] _chemical_formula_sum '[Ta1 Sb1 H1 Pd2]' _cell_volume [72.2668] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 H H3 1 0.5000 0.5000 0.0000 1 ]
MP
mp-27438
TlBiTe2
data_[Tl3Bi3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5928] _cell_length_b [4.5928] _cell_length_c [24.0146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlBiTe2] _chemical_formula_sum '[Tl3 Bi3 Te6]' _cell_volume [438.6979] _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 [ Tl Tl0 3 -0.0000 -0.0000 0.5000 1 Bi Bi1 3 0.0000 0.0000 0.0000 1 Te Te2 6 0.0000 0.0000 0.2601 1 ]
ALEX_PBE
agm004465615
KSr
data_[K6Sr6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.0877] _cell_length_b [12.2506] _cell_length_c [8.5896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KSr] _chemical_formula_sum '[K6 Sr6]' _cell_volume [745.8262] _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 [ K K0 4 0.0000 0.1598 0.1658 1 K K1 2 0.0000 0.5000 0.4160 1 Sr Sr2 4 0.0000 0.1679 0.6611 1 Sr Sr3 2 0.0000 0.5000 0.9284 1 ]
QE_TB
JQE-546974
LaCo2
data_[La1Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.7897] _cell_length_b [3.9168] _cell_length_c [3.8900] _cell_angle_alpha [90.0000] _cell_angle_beta [112.8066] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaCo2] _chemical_formula_sum '[La1 Co2]' _cell_volume [53.2269] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.5000 0.5000 1 Co Co1 2 0.3317 0.0000 0.1659 1 ]
OQMD
1068932
ZrSbNO
data_[Zr2Sb2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.3691] _cell_length_b [7.0412] _cell_length_c [6.8755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [ZrSbNO] _chemical_formula_sum '[Zr2 Sb2 N2 O2]' _cell_volume [163.1048] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.3717 0.0043 1 Sb Sb1 2 0.5000 0.2497 0.4801 1 N N2 2 0.0000 0.3800 0.3183 1 O O3 2 0.5000 0.2290 0.9512 1 ]
ALEX_PBE
agm005706420
PrTlSb2
data_[Pr4Tl4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.3167] _cell_length_b [6.3405] _cell_length_c [12.3170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PrTlSb2] _chemical_formula_sum '[Pr4 Tl4 Sb8]' _cell_volume [493.3087] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.5000 0.2967 1 Tl Tl1 4 0.0000 0.2545 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.2192 1 Sb Sb3 4 0.2500 0.2500 0.5000 1 ]
ALEX_SCAN
agm001467647
Co2PPtRh
data_[Co2P1Pt1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4546] _cell_length_b [4.4546] _cell_length_c [4.7730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Co2PPtRh] _chemical_formula_sum '[Co2 P1 Pt1 Rh1]' _cell_volume [94.7121] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.5000 0.0000 1 P P1 1 0.5000 0.5000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004915480
CsSr2MnI8
data_[Cs1Sr2Mn1I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2482] _cell_length_b [10.0578] _cell_length_c [8.0148] _cell_angle_alpha [90.0000] _cell_angle_beta [93.6681] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CsSr2MnI8] _chemical_formula_sum '[Cs1 Sr2 Mn1 I8]' _cell_volume [583.0865] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.5000 0.0000 1 Sr Sr1 2 0.5000 0.2336 0.5000 1 Mn Mn2 1 0.0000 0.0000 0.0000 1 I I3 4 0.2254 0.1856 0.1391 1 I I4 2 0.2469 0.0000 0.6618 1 I I5 2 0.4101 0.5000 0.7299 1 ]
ALEX_PBE
agm004376709
ZrRe2Se
data_[Zr1Re2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1331] _cell_length_b [4.3065] _cell_length_c [5.2709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZrRe2Se] _chemical_formula_sum '[Zr1 Re2 Se1]' _cell_volume [71.1187] _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 0.5000 0.5000 0.5000 1 Re Re1 2 0.0000 0.0000 0.2719 1 Se Se2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003754875
Sc4SiSb
data_[Sc16Si4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.0851] _cell_length_b [12.5461] _cell_length_c [5.6003] _cell_angle_alpha [90.0000] _cell_angle_beta [113.2379] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sc4SiSb] _chemical_formula_sum '[Sc16 Si4 Sb4]' _cell_volume [521.9826] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.1065 0.1813 0.5671 1 Sc Sc1 8 0.2096 0.4162 0.8407 1 Si Si2 4 0.0000 0.0010 0.2500 1 Sb Sb3 4 0.0000 0.3801 0.2500 1 ]
OQMD
988125
LaZrSn
data_[La4Zr4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1999] _cell_length_b [7.1999] _cell_length_c [7.1999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaZrSn] _chemical_formula_sum '[La4 Zr4 Sn4]' _cell_volume [373.2368] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1721719
Sm2ScRuO6
data_[Sm8Sc4Ru4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9122] _cell_length_b [7.9122] _cell_length_c [7.9122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sm2ScRuO6] _chemical_formula_sum '[Sm8 Sc4 Ru4 O24]' _cell_volume [495.3284] _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 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2481 1 ]
ALEX_PBE
agm005766215
CePN3
data_[Ce8P8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.1017] _cell_length_b [9.9086] _cell_length_c [5.3734] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1002] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CePN3] _chemical_formula_sum '[Ce8 P8 N24]' _cell_volume [521.6459] _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 [ Ce Ce0 4 0.0000 0.1064 0.7500 1 Ce Ce1 4 0.0000 0.3349 0.2500 1 P P2 8 0.2117 0.4145 0.7566 1 N N3 8 0.1241 0.1031 0.1681 1 N N4 8 0.1256 0.2800 0.6498 1 N N5 8 0.1549 0.4730 0.0102 1 ]
ALEX_PBE
agm004639322
Ca3Ce2TmSe6
data_[Ca6Ce4Tm2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2018] _cell_length_b [12.4635] _cell_length_c [7.3165] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1618] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3Ce2TmSe6] _chemical_formula_sum '[Ca6 Ce4 Tm2 Se12]' _cell_volume [620.3465] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.1685 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.5000 1 Ce Ce2 4 0.0000 0.3338 0.0000 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2450 0.1616 0.2507 1 Se Se5 4 0.2388 0.0000 0.7488 1 ]
MP
mp-1638522
LiFePH2O5
data_[Li2Fe2P2H4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.7236] _cell_length_b [4.7000] _cell_length_c [8.0721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4592] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [LiFePH2O5] _chemical_formula_sum '[Li2 Fe2 P2 H4 O10]' _cell_volume [217.1411] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.2480 0.4114 0.0612 1 Fe Fe1 2 0.2486 0.4863 0.5231 1 P P2 2 0.2527 0.9085 0.2731 1 H H3 2 0.1124 0.9203 0.7145 1 H H4 2 0.3831 0.9298 0.7117 1 O O5 2 0.0429 0.7733 0.3732 1 O O6 2 0.2459 0.8155 0.0913 1 O O7 2 0.2496 0.2372 0.2861 1 O O8 2 0.2511 0.7979 0.7237 1 O O9 2 0.4740 0.7822 0.3652 1 ]
OQMD
1402947
KY(SO4)2
data_[K1Y1S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [4.8372] _cell_length_b [4.8372] _cell_length_c [7.8409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [KY(SO4)2] _chemical_formula_sum '[K1 Y1 S2 O8]' _cell_volume [158.8857] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 S S2 2 0.3333 0.6667 0.2496 1 O O3 6 0.0457 0.6675 0.3182 1 O O4 2 0.3333 0.6667 0.0651 1 ]
ALEX_SCAN
agm004369735
Li2TlFe
data_[Li4Tl2Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8152] _cell_length_b [3.8152] _cell_length_c [8.8332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2TlFe] _chemical_formula_sum '[Li4 Tl2 Fe2]' _cell_volume [128.5738] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.2500 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Fe Fe2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003558415
Ac3ErPb4
data_[Ac6Er2Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Er 1.2400 1.7500 1.0300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.0443] _cell_length_b [13.5078] _cell_length_c [5.4722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ac3ErPb4] _chemical_formula_sum '[Ac6 Er2 Pb8]' _cell_volume [594.6121] _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 4 0.2500 0.2500 0.0000 1 Ac Ac1 2 0.0000 0.5000 0.5000 1 Er Er2 2 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.2371 0.5000 1 Pb Pb4 4 0.2156 0.0000 0.0000 1 ]
ALEX_PBE
agm004125702
Y2InAs
data_[Y8In4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4170] _cell_length_b [7.4170] _cell_length_c [7.4170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y2InAs] _chemical_formula_sum '[Y8 In4 As4]' _cell_volume [408.0222] _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 Y Y1 4 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.0000 1 As As3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002367106
Al(CrNi)2
data_[Al2Cr4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.0337] _cell_length_b [11.6792] _cell_length_c [2.4976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Al(CrNi)2] _chemical_formula_sum '[Al2 Cr4 Ni4]' _cell_volume [117.6635] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.3935 0.5000 1 Ni Ni2 4 0.0000 0.1980 0.0000 1 ]
ALEX_PBE
agm005584321
Tm2Si5Pt3
data_[Tm8Si20Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.2474] _cell_length_b [23.5637] _cell_length_c [6.6916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Tm2Si5Pt3] _chemical_formula_sum '[Tm8 Si20 Pt12]' _cell_volume [669.7304] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.1751 0.2438 1 Tm Tm1 4 0.0000 0.4806 0.2436 1 Si Si2 4 0.0000 0.0490 0.0768 1 Si Si3 4 0.0000 0.1174 0.7733 1 Si Si4 4 0.0000 0.2900 0.0175 1 Si Si5 4 0.0000 0.2942 0.4272 1 Si Si6 4 0.0000 0.3971 0.8937 1 Pt Pt7 4 0.0000 0.0565 0.4608 1 Pt Pt8 4 0.0000 0.2222 0.7107 1 Pt Pt9 4 0.0000 0.3928 0.5175 1 ]
ALEX_PBE
agm005992694
Ac3B7Ru
data_[Ac12B28Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6861] _cell_length_b [16.9059] _cell_length_c [10.4632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ac3B7Ru] _chemical_formula_sum '[Ac12 B28 Ru4]' _cell_volume [652.0250] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.0000 0.4030 0.5543 1 Ac Ac1 4 0.0000 0.2411 0.2500 1 B B2 8 0.0000 0.0414 0.6318 1 B B3 8 0.0000 0.1436 0.6569 1 B B4 8 0.0000 0.2278 0.5329 1 B B5 4 0.0000 0.0256 0.2500 1 Ru Ru6 4 0.0000 0.4294 0.2500 1 ]
ALEX_PBE
agm002609602
Tc3RhW
data_[Tc3Rh1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5649] _cell_length_b [4.5649] _cell_length_c [4.5649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Tc3RhW] _chemical_formula_sum '[Tc3 Rh1 W1]' _cell_volume [95.1240] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 3 0.0000 0.0000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 W W2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004613164
La6Sb2TeAs3
data_[La12Sb4Te2As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.6109] _cell_length_b [4.4758] _cell_length_c [9.0191] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8049] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6Sb2TeAs3] _chemical_formula_sum '[La12 Sb4 Te2 As6]' _cell_volume [768.7779] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0037 0.0000 0.7359 1 La La1 4 0.1638 0.5000 0.5911 1 La La2 4 0.1718 0.5000 0.0755 1 Sb Sb3 4 0.1657 0.0000 0.3314 1 Te Te4 2 0.0000 0.5000 0.0000 1 As As5 4 0.1657 0.0000 0.8336 1 As As6 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003285259
CdPbAu2
data_[Cd2Pb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7109] _cell_length_b [3.4134] _cell_length_c [5.9281] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0575] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CdPbAu2] _chemical_formula_sum '[Cd2 Pb2 Au4]' _cell_volume [171.7063] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.5000 1 Pb Pb1 2 0.0000 0.5000 0.0000 1 Au Au2 4 0.2445 0.5000 0.7170 1 ]
ALEX_PBE
agm004360590
Zn2InP
data_[Zn6In3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8038] _cell_length_b [3.8038] _cell_length_c [19.0640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zn2InP] _chemical_formula_sum '[Zn6 In3 P3]' _cell_volume [238.8827] _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 [ Zn Zn0 6 0.0000 0.0000 0.2728 1 In In1 3 0.0000 0.0000 0.5000 1 P P2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm002880613
LaOs2Rh
data_[La4Os8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1275] _cell_length_b [4.1275] _cell_length_c [19.8618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LaOs2Rh] _chemical_formula_sum '[La4 Os8 Rh4]' _cell_volume [338.3669] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Os Os1 8 0.1388 0.2500 0.6250 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001026556
ZrVB
data_[Zr2V2B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.4630] _cell_length_b [3.4630] _cell_length_c [6.8414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ZrVB] _chemical_formula_sum '[Zr2 V2 B2]' _cell_volume [82.0459] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.8528 1 V V1 2 0.0000 0.0000 0.5000 1 B B2 2 0.0000 0.5000 0.2620 1 ]
ALEX_SCAN
agm001440951
CaFeGe2Pd
data_[Ca1Fe1Ge2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7172] _cell_length_b [4.7172] _cell_length_c [5.1689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaFeGe2Pd] _chemical_formula_sum '[Ca1 Fe1 Ge2 Pd1]' _cell_volume [115.0196] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1455866
YbGePt
data_[Yb3Ge3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.8729] _cell_length_b [7.8729] _cell_length_c [3.1144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [YbGePt] _chemical_formula_sum '[Yb3 Ge3 Pt3]' _cell_volume [167.1765] _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 [ Yb Yb0 3 0.0000 0.2954 0.0000 1 Ge Ge1 2 0.3333 0.6667 0.0000 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 Pt Pt3 3 0.0000 0.6294 0.5000 1 ]
OQMD
378964
TmAs2Pd
data_[Tm4As8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7141] _cell_length_b [6.7141] _cell_length_c [6.7141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmAs2Pd] _chemical_formula_sum '[Tm4 As8 Pd4]' _cell_volume [302.6599] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 As As1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm001481008
Rb2TaAlSn
data_[Rb2Ta1Al1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4694] _cell_length_b [6.4694] _cell_length_c [5.1027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2TaAlSn] _chemical_formula_sum '[Rb2 Ta1 Al1 Sn1]' _cell_volume [213.5673] _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 0.0000 0.5000 0.0000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 Al Al2 1 0.0000 0.0000 0.0000 1 Sn Sn3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005066842
KSrCuBr5
data_[K4Sr4Cu4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.1451] _cell_length_b [13.1804] _cell_length_c [10.8927] _cell_angle_alpha [90.0000] _cell_angle_beta [113.8637] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KSrCuBr5] _chemical_formula_sum '[K4 Sr4 Cu4 Br20]' _cell_volume [1200.7226] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.3363 0.7500 1 Sr Sr1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.3279 0.2500 1 Br Br3 8 0.0932 0.2155 0.1197 1 Br Br4 8 0.1414 0.4484 0.4252 1 Br Br5 4 0.0000 0.0919 0.7500 1 ]
ALEX_PBE
agm003336496
Tb3(NdPb2)2
data_[Tb12Nd8Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [7.1834] _cell_length_b [17.4020] _cell_length_c [9.0920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Tb3(NdPb2)2] _chemical_formula_sum '[Tb12 Nd8 Pb16]' _cell_volume [1136.5479] _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 0.2500 0.2061 0.7500 1 Tb Tb1 4 0.0000 0.0000 0.5000 1 Nd Nd2 8 0.0000 0.1115 0.0896 1 Pb Pb3 8 0.0000 0.1859 0.4445 1 Pb Pb4 8 0.2500 0.0301 0.7500 1 ]
OQMD
1077847
NbPPbO
data_[Nb2P2Pb2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1964] _cell_length_b [4.1964] _cell_length_c [9.8195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NbPPbO] _chemical_formula_sum '[Nb2 P2 Pb2 O2]' _cell_volume [172.9188] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.0000 0.5000 1 P P1 2 0.0000 0.5000 0.6356 1 Pb Pb2 2 0.0000 0.5000 0.1142 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005139955
La2Nd2SmAg5
data_[La4Nd4Sm2Ag10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [11.1372] _cell_length_b [11.1372] _cell_length_c [4.3654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2Nd2SmAg5] _chemical_formula_sum '[La4 Nd4 Sm2 Ag10]' _cell_volume [541.4747] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1726 0.3274 0.0000 1 Nd Nd1 4 0.1291 0.6291 0.0000 1 Sm Sm2 2 0.0000 0.0000 0.0000 1 Ag Ag3 8 0.0612 0.8135 0.5000 1 Ag Ag4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005844465
Sr2Al3Ir
data_[Sr6Al9Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6955] _cell_length_b [5.6955] _cell_length_c [13.8256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2Al3Ir] _chemical_formula_sum '[Sr6 Al9 Ir3]' _cell_volume [388.3929] _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 [ Sr Sr0 6 0.0000 0.0000 0.3727 1 Al Al1 9 0.0000 0.5000 0.5000 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 ]
OQMD
1256939
KYbHgS3
data_[K4Yb4Hg4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Yb 1.1000 1.7500 1.0840 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0767] _cell_length_b [14.5451] _cell_length_c [10.7297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KYbHgS3] _chemical_formula_sum '[K4 Yb4 Hg4 S12]' _cell_volume [636.2345] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2559 0.2500 1 Yb Yb1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.4571 0.7500 1 S S3 8 0.0000 0.3710 0.5503 1 S S4 4 0.0000 0.0699 0.7500 1 ]
ALEX_PBE
agm005034324
CaNpPdSe3
data_[Ca2Np2Pd2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Np 1.3600 1.7500 1.0000 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.2626] _cell_length_b [4.0663] _cell_length_c [9.0071] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2282] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CaNpPdSe3] _chemical_formula_sum '[Ca2 Np2 Pd2 Se6]' _cell_volume [293.3404] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.3094 0.2500 0.7637 1 Np Np1 2 0.1816 0.7500 0.1735 1 Pd Pd2 2 0.3899 0.2500 0.4426 1 Se Se3 2 0.0721 0.7500 0.8429 1 Se Se4 2 0.2314 0.7500 0.4893 1 Se Se5 2 0.4136 0.2500 0.1421 1 ]
ALEX_SCAN
agm002580827
BaAuS3
data_[Ba1Au1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8692] _cell_length_b [4.8692] _cell_length_c [4.8692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaAuS3] _chemical_formula_sum '[Ba1 Au1 S3]' _cell_volume [115.4465] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Au Au1 1 0.0000 0.0000 0.0000 1 S S2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004471852
Cs2BeCrCl6
data_[Cs4Be2Cr2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.9134] _cell_length_b [6.9134] _cell_length_c [11.2127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2BeCrCl6] _chemical_formula_sum '[Cs4 Be2 Cr2 Cl12]' _cell_volume [535.9099] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1 Be Be1 2 0.0000 0.0000 0.5000 1 Cr Cr2 2 0.0000 0.0000 0.0000 1 Cl Cl3 8 0.2234 0.2234 0.5000 1 Cl Cl4 4 0.0000 0.0000 0.2091 1 ]