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alldb_clean

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CIF
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759
8.78k
ALEX_PBE
agm004878615
RbCr2BiO8
data_[Rb1Cr2Bi1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.6409] _cell_length_b [5.6409] _cell_length_c [8.3601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [RbCr2BiO8] _chemical_formula_sum '[Rb1 Cr2 Bi1 O8]' _cell_volume [230.3730] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.3333 0.6667 0.7411 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 O O3 6 0.0928 0.3554 0.6765 1 O O4 2 0.3333 0.6667 0.9354 1 ]
ALEX_PBE
agm001362431
ScUGaTc
data_[Sc4U4Ga4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6086] _cell_length_b [6.6086] _cell_length_c [6.6086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScUGaTc] _chemical_formula_sum '[Sc4 U4 Ga4 Tc4]' _cell_volume [288.6193] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 U U1 4 0.2500 0.2500 0.7500 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Tc Tc3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003730061
Zn3GaNi
data_[Zn12Ga4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2743] _cell_length_b [7.1690] _cell_length_c [6.4497] _cell_angle_alpha [90.0000] _cell_angle_beta [128.8167] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn3GaNi] _chemical_formula_sum '[Zn12 Ga4 Ni4]' _cell_volume [334.1190] _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 [ Zn Zn0 8 0.2340 0.3231 0.2791 1 Zn Zn1 4 0.0558 0.5000 0.7485 1 Ga Ga2 4 0.0895 0.0000 0.8863 1 Ni Ni3 4 0.2332 0.0000 0.3634 1 ]
ALEX_PBE
agm003991922
MgCuCl2
data_[Mg1Cu1Cl2] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2599] _cell_length_b [3.2599] _cell_length_c [7.8724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgCuCl2] _chemical_formula_sum '[Mg1 Cu1 Cl2]' _cell_volume [83.6619] _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 0.5000 0.5000 0.7368 1 Cu Cu1 1 0.0000 0.0000 0.4989 1 Cl Cl2 1 0.0000 0.0000 0.9121 1 Cl Cl3 1 0.5000 0.5000 0.3521 1 ]
ALEX_PBE
agm002920471
Hf2TeF2
data_[Hf4Te2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5312] _cell_length_b [3.5312] _cell_length_c [12.9639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf2TeF2] _chemical_formula_sum '[Hf4 Te2 F4]' _cell_volume [161.6518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.3756 1 Te Te1 2 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm002785051
NbSiSe2
data_[Nb3Si3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2886] _cell_length_b [3.2886] _cell_length_c [26.2406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbSiSe2] _chemical_formula_sum '[Nb3 Si3 Se6]' _cell_volume [245.7704] _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 [ Nb Nb0 3 -0.0000 -0.0000 0.5000 1 Si Si1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.0999 1 ]
ALEX_SCAN
agm003164828
KZn
data_[K6Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3874] _cell_length_b [4.3874] _cell_length_c [26.6448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KZn] _chemical_formula_sum '[K6 Zn6]' _cell_volume [444.1739] _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 6 0.0000 0.0000 0.0904 1 Zn Zn1 6 0.0000 0.0000 0.3333 1 ]
ALEX_PBE
agm005743554
Li6MgIn
data_[Li6Mg1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.8783] _cell_length_b [5.8836] _cell_length_c [5.3499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Li6MgIn] _chemical_formula_sum '[Li6 Mg1 In1]' _cell_volume [153.5525] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.2569 0.8400 1 Li Li1 2 0.5000 0.2633 0.1518 1 Li Li2 1 0.0000 0.5000 0.3598 1 Li Li3 1 0.5000 0.0000 0.6652 1 Mg Mg4 1 0.0000 0.0000 0.3371 1 In In5 1 0.5000 0.5000 0.6542 1 ]
ALEX_PBE
agm004641711
Na3U(MnS3)2
data_[Na6U2Mn4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5409] _cell_length_b [11.3252] _cell_length_c [7.0184] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0869] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3U(MnS3)2] _chemical_formula_sum '[Na6 U2 Mn4 S12]' _cell_volume [494.2178] _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 0.1667 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 U U2 2 0.0000 0.0000 0.0000 1 Mn Mn3 4 0.0000 0.3331 0.0000 1 S S4 8 0.2403 0.1681 0.2177 1 S S5 4 0.2361 0.5000 0.2167 1 ]
ALEX_PBE
agm002506842
LiCuRu3
data_[Li1Cu1Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0867] _cell_length_b [4.0867] _cell_length_c [4.0867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiCuRu3] _chemical_formula_sum '[Li1 Cu1 Ru3]' _cell_volume [68.2546] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Ru Ru2 3 0.0000 0.5000 0.5000 1 ]
OQMD
1617702
KRbNaAs
data_[K2Rb2Na2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.3701] _cell_length_b [5.3701] _cell_length_c [11.1564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [KRbNaAs] _chemical_formula_sum '[K2 Rb2 Na2 As2]' _cell_volume [278.6252] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.0924 1 Rb Rb1 2 0.3333 0.6667 0.4148 1 Na Na2 2 0.0000 0.0000 0.2457 1 As As3 2 0.3333 0.6667 0.7471 1 ]
ALEX_PBE
agm002549983
NaMgIr3
data_[Na1Mg1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5270] _cell_length_b [4.5270] _cell_length_c [4.5270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaMgIr3] _chemical_formula_sum '[Na1 Mg1 Ir3]' _cell_volume [92.7780] _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 Mg Mg1 1 0.5000 0.5000 0.5000 1 Ir Ir2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005189006
PmSmErSc
data_[Pm2Sm2Er2Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 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 [Imm2] _cell_length_a [3.7877] _cell_length_b [5.6563] _cell_length_c [11.5591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [PmSmErSc] _chemical_formula_sum '[Pm2 Sm2 Er2 Sc2]' _cell_volume [247.6466] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.6975 1 Sm Sm1 2 0.0000 0.0000 0.4715 1 Er Er2 2 0.0000 0.0000 0.9323 1 Sc Sc3 2 0.0000 0.5000 0.2046 1 ]
ALEX_PBE
agm003861469
MgHgOs
data_[Mg1Hg1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6387] _cell_length_b [4.6387] _cell_length_c [2.7967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [MgHgOs] _chemical_formula_sum '[Mg1 Hg1 Os1]' _cell_volume [52.1144] _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 0.3333 0.6667 0.2849 1 Hg Hg1 1 0.0000 0.0000 0.0595 1 Os Os2 1 0.6667 0.3333 0.6555 1 ]
OQMD
47676
ZnS
data_[Zn42S42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8360] _cell_length_b [3.8360] _cell_length_c [131.6359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnS] _chemical_formula_sum '[Zn42 S42]' _cell_volume [1677.5146] _cell_formula_units_Z [42] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.0000 0.0001 1 Zn Zn1 3 0.0000 0.0000 0.0715 1 Zn Zn2 3 0.0000 0.0000 0.1429 1 Zn Zn3 3 0.0000 0.0000 0.2143 1 Zn Zn4 3 0.0000 0.0000 0.2858 1 Zn Zn5 3 0.0000 0.0000 0.3810 1 Zn Zn6 3 0.0000 0.0000 0.4524 1 Zn Zn7 3 0.0000 0.0000 0.5239 1 Zn Zn8 3 0.0000 0.0000 0.5953 1 Zn Zn9 3 0.0000 0.0000 0.6429 1 Zn Zn10 3 0.0000 0.0000 0.6905 1 Zn Zn11 3 0.0000 0.0000 0.7620 1 Zn Zn12 3 0.0000 0.0000 0.8334 1 Zn Zn13 3 0.0000 0.0000 0.9048 1 S S14 3 0.0000 0.0000 0.0179 1 S S15 3 0.0000 0.0000 0.0893 1 S S16 3 0.0000 0.0000 0.1608 1 S S17 3 0.0000 0.0000 0.2322 1 S S18 3 0.0000 0.0000 0.3036 1 S S19 3 0.0000 0.0000 0.3989 1 S S20 3 0.0000 0.0000 0.4703 1 S S21 3 0.0000 0.0000 0.5417 1 S S22 3 0.0000 0.0000 0.6131 1 S S23 3 0.0000 0.0000 0.6608 1 S S24 3 0.0000 0.0000 0.7084 1 S S25 3 0.0000 0.0000 0.7798 1 S S26 3 0.0000 0.0000 0.8512 1 S S27 3 0.0000 0.0000 0.9227 1 ]
ALEX_PBE
agm005524652
Ag4Se5
data_[Ag8Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.4605] _cell_length_b [9.4605] _cell_length_c [5.1420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ag4Se5] _chemical_formula_sum '[Ag8 Se10]' _cell_volume [398.5582] _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 [ Ag Ag0 6 0.0000 0.3436 0.2500 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.2682 0.7500 1 Se Se3 4 0.3333 0.6667 0.5000 1 ]
OQMD
364852
NpMnPt2
data_[Np4Mn4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Mn 1.5500 1.4000 0.6483 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4820] _cell_length_b [6.4820] _cell_length_c [6.4820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NpMnPt2] _chemical_formula_sum '[Np4 Mn4 Pt8]' _cell_volume [272.3536] _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 [ Np Np0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001456774
HfBeAl2Tc
data_[Hf1Be1Al2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2332] _cell_length_b [4.2332] _cell_length_c [4.2948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfBeAl2Tc] _chemical_formula_sum '[Hf1 Be1 Al2 Tc1]' _cell_volume [76.9628] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Al Al2 2 0.0000 0.5000 0.0000 1 Tc Tc3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006185780
La4Ta
data_[La4Ta1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7715] _cell_length_b [5.7715] _cell_length_c [5.7715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [La4Ta] _chemical_formula_sum '[La4 Ta1]' _cell_volume [192.2528] _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 3 0.0000 0.5000 0.5000 1 La La1 1 0.0000 0.0000 0.0000 1 Ta Ta2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001722836
CsKIN2
data_[Cs1K1I1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6938] _cell_length_b [4.6938] _cell_length_c [7.3810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsKIN2] _chemical_formula_sum '[Cs1 K1 I1 N2]' _cell_volume [162.6156] _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 K K1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001079525
Cs4ZnCl2
data_[Cs8Zn2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.8541] _cell_length_b [6.8541] _cell_length_c [18.4074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs4ZnCl2] _chemical_formula_sum '[Cs8 Zn2 Cl4]' _cell_volume [864.7597] _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 0.0000 0.2215 1 Cs Cs1 4 0.0000 0.5000 0.0000 1 Zn Zn2 2 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.0000 0.0000 0.3964 1 ]
ALEX_PBE
agm001331040
CaSmCdHg
data_[Ca4Sm4Cd4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5955] _cell_length_b [7.5955] _cell_length_c [7.5955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaSmCdHg] _chemical_formula_sum '[Ca4 Sm4 Cd4 Hg4]' _cell_volume [438.1941] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003629303
Ca2CuNi
data_[Ca4Cu2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.7246] _cell_length_b [4.1826] _cell_length_c [8.1143] _cell_angle_alpha [90.0000] _cell_angle_beta [110.4962] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ca2CuNi] _chemical_formula_sum '[Ca4 Cu2 Ni2]' _cell_volume [181.9871] _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 0.2193 0.7500 0.4332 1 Ca Ca1 2 0.2948 0.2500 0.0746 1 Cu Cu2 2 0.1575 0.7500 0.7803 1 Ni Ni3 2 0.3337 0.2500 0.7215 1 ]
ALEX_PBE
agm003490337
Dy6Tm2Zn
data_[Dy12Tm4Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [9.9895] _cell_length_b [9.9895] _cell_length_c [5.3028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Dy6Tm2Zn] _chemical_formula_sum '[Dy12 Tm4 Zn2]' _cell_volume [529.1694] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.0395 0.6855 0.0000 1 Dy Dy1 4 0.1220 0.1220 0.5000 1 Tm Tm2 4 0.2154 0.7846 0.5000 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001103898
Nd3EuCo
data_[Nd3Eu1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5171] _cell_length_b [5.5171] _cell_length_c [5.5171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Nd3EuCo] _chemical_formula_sum '[Nd3 Eu1 Co1]' _cell_volume [167.9282] _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 [ Nd Nd0 3 0.0000 0.5000 0.5000 1 Eu Eu1 1 0.0000 0.0000 0.0000 1 Co Co2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005605740
Pa3(AgS4)2
data_[Pa6Ag4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0531] _cell_length_b [8.1396] _cell_length_c [6.9995] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1668] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pa3(AgS4)2] _chemical_formula_sum '[Pa6 Ag4 S16]' _cell_volume [693.4990] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.2570 0.0000 1 Pa Pa1 2 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.1646 0.5000 0.6125 1 S S3 8 0.1123 0.2333 0.7536 1 S S4 4 0.1153 0.0000 0.2431 1 S S5 4 0.1181 0.5000 0.2201 1 ]
ALEX_PBE
agm005705846
Tb4Y8Ho3
data_[Tb12Y24Ho9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.9492] _cell_length_b [6.9492] _cell_length_c [35.2191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb4Y8Ho3] _chemical_formula_sum '[Tb12 Y24 Ho9]' _cell_volume [1472.9258] _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 6 0.0000 0.0000 0.3361 1 Tb Tb1 3 -0.0000 -0.0000 0.5000 1 Tb Tb2 3 0.0000 0.0000 0.0000 1 Y Y3 18 0.0014 0.5007 0.7503 1 Y Y4 6 0.0000 0.0000 0.2451 1 Ho Ho5 9 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004243151
LaIrOs
data_[La2Ir2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8878] _cell_length_b [4.0205] _cell_length_c [10.5419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LaIrOs] _chemical_formula_sum '[La2 Ir2 Os2]' _cell_volume [122.3963] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.6668 1 Os Os1 2 0.0000 0.0000 0.3778 1 Ir Ir2 2 0.0000 0.0000 0.9554 1 ]
ALEX_SCAN
agm002539037
Pd3AuN
data_[Pd3Au1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9203] _cell_length_b [4.9203] _cell_length_c [4.9203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Pd3AuN] _chemical_formula_sum '[Pd3 Au1 N1]' _cell_volume [119.1170] _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 [ Pd Pd0 3 0.0000 0.0000 0.5000 1 Au Au1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005151684
Ac5CoHPt2
data_[Ac20Co4H4Pt8] 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 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.1832] _cell_length_b [18.2553] _cell_length_c [13.3233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ac5CoHPt2] _chemical_formula_sum '[Ac20 Co4 H4 Pt8]' _cell_volume [1017.4565] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0480 0.0124 1 Ac Ac1 4 0.0000 0.2988 0.6726 1 Ac Ac2 4 0.0000 0.3018 0.3699 1 Ac Ac3 4 0.0000 0.3574 0.0216 1 Ac Ac4 4 0.0000 0.4989 0.7655 1 Co Co5 4 0.0000 0.2012 0.0211 1 H H6 4 0.0000 0.4346 0.4219 1 Pt Pt7 4 0.0000 0.1215 0.3349 1 Pt Pt8 4 0.0000 0.1218 0.7041 1 ]
ALEX_PBE
agm003310547
La3(PmAg)2
data_[La6Pm4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1015] _cell_length_b [3.9203] _cell_length_c [9.5964] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0485] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3(PmAg)2] _chemical_formula_sum '[La6 Pm4 Ag4]' _cell_volume [446.5328] _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 0.1077 0.5000 0.9457 1 La La1 2 0.0000 0.5000 0.5000 1 Pm Pm2 4 0.1544 0.0000 0.3192 1 Ag Ag3 4 0.1713 0.0000 0.7271 1 ]
ALEX_SCAN
agm003971952
InMoOs2
data_[In1Mo1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.8431] _cell_length_b [3.7595] _cell_length_c [5.8711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [InMoOs2] _chemical_formula_sum '[In1 Mo1 Os2]' _cell_volume [62.7550] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.0000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 Os Os2 2 0.0000 0.0000 0.2711 1 ]
ALEX_PBE
agm004848256
Tb2SmThN4
data_[Tb2Sm1Th1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1636] _cell_length_b [3.5717] _cell_length_c [6.1675] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3576] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb2SmThN4] _chemical_formula_sum '[Tb2 Sm1 Th1 N4]' _cell_volume [128.1016] _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 [ Tb Tb0 1 0.5000 0.0000 0.5000 1 Tb Tb1 1 0.5000 0.5000 0.0000 1 Sm Sm2 1 0.0000 0.0000 0.0000 1 Th Th3 1 0.0000 0.5000 0.5000 1 N N4 2 0.2524 0.0000 0.7476 1 N N5 2 0.2529 0.5000 0.2558 1 ]
OQMD
1555092
LaEuN4
data_[La2Eu2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Eu 1.2000 1.8500 1.1985 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.5074] _cell_length_b [4.0232] _cell_length_c [6.5167] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5626] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [LaEuN4] _chemical_formula_sum '[La2 Eu2 N8]' _cell_volume [165.8524] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.1960 0.5000 1 Eu Eu1 2 0.0000 0.8076 0.0000 1 N N2 4 0.1969 0.6304 0.7026 1 N N3 4 0.1974 0.3678 0.1964 1 ]
ALEX_PBE
agm005171107
PrZnGa2Ni5
data_[Pr1Zn1Ga2Ni5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5268] _cell_length_b [4.5268] _cell_length_c [6.9272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrZnGa2Ni5] _chemical_formula_sum '[Pr1 Zn1 Ga2 Ni5]' _cell_volume [141.9533] _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 1 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.5000 0.5000 0.1747 1 Ni Ni3 4 0.0000 0.5000 0.1966 1 Ni Ni4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004561677
Ac2Tb(Pm2Nd)2
data_[Ac4Tb2Pm8Nd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4131] _cell_length_b [3.7658] _cell_length_c [10.0274] _cell_angle_alpha [90.0000] _cell_angle_beta [115.7943] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Tb(Pm2Nd)2] _chemical_formula_sum '[Ac4 Tb2 Pm8 Nd4]' _cell_volume [660.0295] _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 0.1458 0.0000 0.6647 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Pm Pm2 4 0.0182 0.5000 0.3193 1 Pm Pm3 4 0.1836 0.0000 0.3306 1 Nd Nd4 4 0.1645 0.5000 0.0040 1 ]
ALEX_PBE
agm003342590
Cs2Bi4Au3
data_[Cs8Bi16Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.8239] _cell_length_b [12.9994] _cell_length_c [13.7440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Cs2Bi4Au3] _chemical_formula_sum '[Cs8 Bi16 Au12]' _cell_volume [1397.8331] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.0000 0.0000 0.3590 1 Bi Bi1 16 0.0000 0.1746 0.1274 1 Au Au2 8 0.2500 0.2500 0.0000 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
OQMD
884293
ThSnMo
data_[Th4Sn4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7515] _cell_length_b [6.7515] _cell_length_c [6.7515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThSnMo] _chemical_formula_sum '[Th4 Sn4 Mo4]' _cell_volume [307.7550] _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 0.2500 0.2500 0.2500 1 Sn Sn1 4 0.2500 0.2500 0.7500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003912322
LiSi2Os
data_[Li4Si8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8287] _cell_length_b [5.8287] _cell_length_c [5.8287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiSi2Os] _chemical_formula_sum '[Li4 Si8 Os4]' _cell_volume [198.0275] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Si Si1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm001711593
LiSbSeI2
data_[Li1Sb1Se1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9766] _cell_length_b [4.9766] _cell_length_c [5.3966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiSbSeI2] _chemical_formula_sum '[Li1 Sb1 Se1 I2]' _cell_volume [133.6579] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Se Se2 1 0.5000 0.5000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003654981
DyHo5Bi4
data_[Dy2Ho10Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.7761] _cell_length_b [4.3822] _cell_length_c [7.6932] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4473] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [DyHo5Bi4] _chemical_formula_sum '[Dy2 Ho10 Bi8]' _cell_volume [653.4528] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.5000 0.0000 1 Ho Ho1 4 0.1884 0.0000 0.0864 1 Ho Ho2 4 0.1958 0.0000 0.6124 1 Ho Ho3 2 0.0000 0.5000 0.5000 1 Bi Bi4 4 0.0620 0.0000 0.7792 1 Bi Bi5 4 0.1346 0.5000 0.3254 1 ]
OQMD
1593968
Er2Mn
data_[Er16Mn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.6750] _cell_length_b [8.6750] _cell_length_c [8.6750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Er2Mn] _chemical_formula_sum '[Er16 Mn8]' _cell_volume [652.8397] _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 [ Er Er0 16 0.1250 0.1250 0.1250 1 Mn Mn1 8 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003833922
BeTlTc2
data_[Be1Tl1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9870] _cell_length_b [2.9870] _cell_length_c [6.5717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeTlTc2] _chemical_formula_sum '[Be1 Tl1 Tc2]' _cell_volume [58.6322] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.8092 1 Tl Tl1 1 0.0000 0.0000 0.5174 1 Tc Tc2 1 0.0000 0.0000 0.9722 1 Tc Tc3 1 0.5000 0.5000 0.2012 1 ]
OQMD
471631
ThMn2Bi
data_[Th4Mn8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8775] _cell_length_b [6.8775] _cell_length_c [6.8775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThMn2Bi] _chemical_formula_sum '[Th4 Mn8 Bi4]' _cell_volume [325.3115] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.0000 1 Mn Mn1 8 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005171207
DyZrGa2Ni5
data_[Dy1Zr1Ga2Ni5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9022] _cell_length_b [3.9022] _cell_length_c [8.7749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyZrGa2Ni5] _chemical_formula_sum '[Dy1 Zr1 Ga2 Ni5]' _cell_volume [133.6201] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.5000 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.5000 0.5000 0.1369 1 Ni Ni3 4 0.0000 0.5000 0.2821 1 Ni Ni4 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm004402546
KZr2Te
data_[K2Zr4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.6006] _cell_length_b [3.4678] _cell_length_c [7.4267] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3453] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KZr2Te] _chemical_formula_sum '[K2 Zr4 Te2]' _cell_volume [245.2248] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.4849 0.0000 0.4855 1 Zr Zr1 2 0.0097 0.0000 0.9703 1 Zr Zr2 2 0.2694 0.0000 0.8690 1 Te Te3 2 0.2361 0.5000 0.1752 1 ]
ALEX_PBE
agm002863378
Na2NbRe
data_[Na8Nb4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.3432] _cell_length_b [8.3432] _cell_length_c [4.9393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2NbRe] _chemical_formula_sum '[Na8 Nb4 Re4]' _cell_volume [343.8222] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2339 0.2500 0.1250 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003555445
TiNb3S4
data_[Ti2Nb6S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [9.3668] _cell_length_b [4.8997] _cell_length_c [5.9864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [TiNb3S4] _chemical_formula_sum '[Ti2 Nb6 S8]' _cell_volume [274.7419] _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 0.7629 0.5527 1 Nb Nb1 4 0.2299 0.1639 0.5049 1 Nb Nb2 2 0.0000 0.2039 0.8755 1 S S3 4 0.2388 0.6759 0.3878 1 S S4 2 0.0000 0.2034 0.3188 1 S S5 2 0.0000 0.7137 0.9522 1 ]
ALEX_PBE
agm003422975
PrDy3Zn2
data_[Pr1Dy3Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5790] _cell_length_b [3.5790] _cell_length_c [12.3643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrDy3Zn2] _chemical_formula_sum '[Pr1 Dy3 Zn2]' _cell_volume [158.3791] _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 1 0.0000 0.0000 0.5000 1 Dy Dy1 2 0.5000 0.5000 0.2855 1 Dy Dy2 1 0.5000 0.5000 0.0000 1 Zn Zn3 2 0.0000 0.0000 0.1422 1 ]
ALEX_PBE
agm002257824
HoSnBr
data_[Ho2Sn2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6415] _cell_length_b [4.6415] _cell_length_c [10.6420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [HoSnBr] _chemical_formula_sum '[Ho2 Sn2 Br2]' _cell_volume [198.5485] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.1868 1 Sn Sn1 2 0.3333 0.6667 0.9629 1 Br Br2 2 0.3333 0.6667 0.3353 1 ]
ALEX_PBE
agm004645395
Na3Pu(UTe3)2
data_[Na6Pu2U4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7131] _cell_length_b [13.3605] _cell_length_c [7.9917] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7720] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Pu(UTe3)2] _chemical_formula_sum '[Na6 Pu2 U4 Te12]' _cell_volume [779.7446] _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 0.1653 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Pu Pu2 2 0.0000 0.0000 0.0000 1 U U3 4 0.0000 0.3333 0.0000 1 Te Te4 8 0.2474 0.1688 0.2358 1 Te Te5 4 0.2411 0.5000 0.2360 1 ]
ALEX_PBE
agm005890076
UH4Ir
data_[U4H16Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8397] _cell_length_b [11.8481] _cell_length_c [4.8445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [UH4Ir] _chemical_formula_sum '[U4 H16 Ir4]' _cell_volume [220.3888] _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 [ U U0 4 0.0000 0.3806 0.2500 1 H H1 8 0.0000 0.2017 0.5403 1 H H2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.0000 0.1169 0.2500 1 H H4 4 0.0000 0.3941 0.7500 1 ]
ALEX_PBE
agm006011006
Y4SbSe3
data_[Y8Sb2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.3529] _cell_length_b [11.7825] _cell_length_c [4.1608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y4SbSe3] _chemical_formula_sum '[Y8 Sb2 Se6]' _cell_volume [409.4992] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.2563 0.0000 1 Y Y1 4 0.2376 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.2500 0.2500 0.5000 1 Se Se4 2 0.0000 0.5000 0.0000 1 ]
QE_TB
JQE-316334
CaMoN
data_[Ca2Mo2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/mmc] _cell_length_a [3.3855] _cell_length_b [3.3855] _cell_length_c [6.6456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [131] _chemical_formula_structural [CaMoN] _chemical_formula_sum '[Ca2 Mo2 N2]' _cell_volume [76.1691] _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 0.0000 0.0000 0.2500 1 Mo Mo1 2 0.5000 0.5000 0.0000 1 N N2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004906759
Ac2PuBiO8
data_[Ac2Pu1Bi1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.3186] _cell_length_b [7.7420] _cell_length_c [5.7624] _cell_angle_alpha [90.0000] _cell_angle_beta [97.2832] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac2PuBiO8] _chemical_formula_sum '[Ac2 Pu1 Bi1 O8]' _cell_volume [191.1086] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.5000 0.2510 0.5000 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.0000 0.5000 0.0000 1 O O3 4 0.0590 0.2120 0.7758 1 O O4 2 0.4000 0.0000 0.1984 1 O O5 2 0.4639 0.5000 0.2479 1 ]
ALEX_PBE
agm001273567
LaCeRh
data_[La1Ce1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.5720] _cell_length_b [4.5720] _cell_length_c [4.0936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LaCeRh] _chemical_formula_sum '[La1 Ce1 Rh1]' _cell_volume [74.1058] _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 0.3333 0.6667 0.6800 1 Ce Ce1 1 0.6667 0.3333 0.2945 1 Rh Rh2 1 0.0000 0.0000 0.0255 1 ]
ALEX_PBE
agm005575505
La3Ga3Ru2
data_[La12Ga12Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8074] _cell_length_b [15.7213] _cell_length_c [6.0349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [La3Ga3Ru2] _chemical_formula_sum '[La12 Ga12 Ru8]' _cell_volume [740.7360] _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 8 0.0377 0.6046 0.1019 1 La La1 4 0.1720 0.7500 0.6240 1 Ga Ga2 8 0.1546 0.5383 0.5918 1 Ga Ga3 4 0.1735 0.2500 0.6115 1 Ru Ru4 8 0.1450 0.1058 0.3758 1 ]
ALEX_PBE
agm002093701
BaLiGe
data_[Ba4Li4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.0018] _cell_length_b [7.8357] _cell_length_c [8.4536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BaLiGe] _chemical_formula_sum '[Ba4 Li4 Ge4]' _cell_volume [331.3206] _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 2 0.0000 0.0000 0.2668 1 Ba Ba1 2 0.0000 0.5000 0.1895 1 Li Li2 4 0.0000 0.2067 0.8912 1 Ge Ge3 4 0.0000 0.3191 0.5548 1 ]
ALEX_PBE
agm001107755
EuY3N
data_[Eu1Y3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Y 1.2200 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0305] _cell_length_b [5.0305] _cell_length_c [5.0305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [EuY3N] _chemical_formula_sum '[Eu1 Y3 N1]' _cell_volume [127.3016] _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 [ Eu Eu0 1 0.0000 0.0000 0.0000 1 Y Y1 3 0.0000 0.5000 0.5000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
OQMD
432017
Ti2BeO4
data_[Ti16Be8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.0158] _cell_length_b [8.0158] _cell_length_c [8.0158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ti2BeO4] _chemical_formula_sum '[Ti16 Be8 O32]' _cell_volume [515.0406] _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 [ Ti Ti0 16 0.1250 0.1250 0.1250 1 Be Be1 8 0.0000 0.0000 0.5000 1 O O2 32 0.1198 0.1198 0.3802 1 ]
OQMD
449853
GdUMo2
data_[Gd4U4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 U 1.3800 1.7500 0.9913 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8729] _cell_length_b [6.8729] _cell_length_c [6.8729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdUMo2] _chemical_formula_sum '[Gd4 U4 Mo8]' _cell_volume [324.6507] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 U U1 4 0.0000 0.0000 0.0000 1 Mo Mo2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001368671
PmLuScZn
data_[Pm4Lu4Sc4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Lu 1.2700 1.7500 1.0010 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3889] _cell_length_b [7.3889] _cell_length_c [7.3889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmLuScZn] _chemical_formula_sum '[Pm4 Lu4 Sc4 Zn4]' _cell_volume [403.4010] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 Zn Zn3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004880175
KPu2RhO8
data_[K1Pu2Rh1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pu 1.2800 1.7500 0.9675 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.6658] _cell_length_b [5.6658] _cell_length_c [6.8615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [KPu2RhO8] _chemical_formula_sum '[K1 Pu2 Rh1 O8]' _cell_volume [190.7515] _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 Pu Pu1 2 0.3333 0.6667 0.5910 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 O O3 6 0.0706 0.7153 0.3670 1 O O4 2 0.3333 0.6667 0.8622 1 ]
ALEX_PBE
agm003510796
Nd2ZnNi7
data_[Nd2Zn1Ni7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.8947] _cell_length_b [3.8947] _cell_length_c [10.3062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2ZnNi7] _chemical_formula_sum '[Nd2 Zn1 Ni7]' _cell_volume [156.3343] _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 [ Nd Nd0 2 0.0000 0.5000 0.2624 1 Zn Zn1 1 0.5000 0.5000 0.0000 1 Ni Ni2 2 0.0000 0.5000 0.6350 1 Ni Ni3 2 0.0000 0.5000 0.8590 1 Ni Ni4 1 0.0000 0.0000 0.0000 1 Ni Ni5 1 0.0000 0.0000 0.5000 1 Ni Ni6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005712129
Sr3Al5Au6
data_[Sr6Al10Au12] 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 [Pmmn] _cell_length_a [4.4932] _cell_length_b [13.2682] _cell_length_c [10.5372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Sr3Al5Au6] _chemical_formula_sum '[Sr6 Al10 Au12]' _cell_volume [628.1869] _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 0.1594 0.2510 1 Sr Sr1 2 0.0000 0.5000 0.2507 1 Al Al2 4 0.0000 0.1716 0.6408 1 Al Al3 4 0.0000 0.3856 0.9801 1 Al Al4 2 0.0000 0.5000 0.6075 1 Au Au5 4 0.0000 0.2002 0.8906 1 Au Au6 4 0.0000 0.3284 0.4885 1 Au Au7 2 0.0000 0.0000 0.5163 1 Au Au8 2 0.0000 0.0000 0.9998 1 ]
OQMD
1273667
BeSeO
data_[Be4Se4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [5.1205] _cell_length_b [5.1205] _cell_length_c [5.1205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [BeSeO] _chemical_formula_sum '[Be4 Se4 O4]' _cell_volume [134.2537] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.1418 0.6418 0.8582 1 Se Se1 4 0.1150 0.8850 0.3850 1 O O2 4 0.0968 0.4032 0.5968 1 ]
ALEX_PBE
agm006065798
Li7PrCd5
data_[Li14Pr2Cd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.7497] _cell_length_b [9.8671] _cell_length_c [9.6249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Li7PrCd5] _chemical_formula_sum '[Li14 Pr2 Cd10]' _cell_volume [546.0544] _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 0.2831 0.5033 1 Li Li1 4 0.0000 0.3524 0.9959 1 Li Li2 2 0.0000 0.0000 0.3477 1 Li Li3 2 0.0000 0.0000 0.6523 1 Li Li4 2 0.0000 0.5000 0.2870 1 Pr Pr5 2 0.0000 0.0000 0.0018 1 Cd Cd6 8 0.2482 0.2585 0.2529 1 Cd Cd7 2 0.0000 0.5000 0.7013 1 ]
ALEX_PBE
agm005109134
ZnCd2Hg
data_[Zn3Cd6Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.3350] _cell_length_b [3.3350] _cell_length_c [27.1210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnCd2Hg] _chemical_formula_sum '[Zn3 Cd6 Hg3]' _cell_volume [261.2369] _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 3 0.0000 0.0000 0.3324 1 Cd Cd1 3 0.0000 0.0000 0.7433 1 Cd Cd2 3 0.0000 0.0000 0.9218 1 Hg Hg3 3 0.0000 0.0000 0.4991 1 ]
ALEX_PBE
agm001848475
ThGaPd
data_[Th2Ga2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3753] _cell_length_b [3.3753] _cell_length_c [10.9774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ThGaPd] _chemical_formula_sum '[Th2 Ga2 Pd2]' _cell_volume [125.0633] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.6195 1 Ga Ga1 2 0.0000 0.0000 0.9219 1 Pd Pd2 2 0.0000 0.0000 0.3085 1 ]
ALEX_PBE
agm004271024
LaTaIn2
data_[La1Ta1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1579] _cell_length_b [3.1579] _cell_length_c [9.9527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaTaIn2] _chemical_formula_sum '[La1 Ta1 In2]' _cell_volume [99.2533] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5193 1 Ta Ta1 1 0.5000 0.5000 0.7680 1 In In2 1 0.0000 0.0000 0.9799 1 In In3 1 0.5000 0.5000 0.2327 1 ]
ALEX_PBE
agm004608647
TbPr3(DySe3)2
data_[Tb2Pr6Dy4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1389] _cell_length_b [12.4323] _cell_length_c [7.3540] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0189] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbPr3(DySe3)2] _chemical_formula_sum '[Tb2 Pr6 Dy4 Se12]' _cell_volume [617.0522] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.0000 0.1659 0.5000 1 Pr Pr2 2 0.0000 0.5000 0.5000 1 Dy Dy3 4 0.0000 0.3335 0.0000 1 Se Se4 8 0.2449 0.1673 0.2333 1 Se Se5 4 0.2429 0.5000 0.2328 1 ]
ALEX_SCAN
agm002714728
NiAgOs2
data_[Ni4Ag4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0177] _cell_length_b [6.0177] _cell_length_c [6.0177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NiAgOs2] _chemical_formula_sum '[Ni4 Ag4 Os8]' _cell_volume [217.9138] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm004112259
Cd2ReRh
data_[Cd6Re3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8324] _cell_length_b [2.8324] _cell_length_c [27.8559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cd2ReRh] _chemical_formula_sum '[Cd6 Re3 Rh3]' _cell_volume [193.5280] _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 [ Cd Cd0 6 0.0000 0.0000 0.7474 1 Re Re1 3 -0.0000 -0.0000 0.5000 1 Rh Rh2 3 0.0000 0.0000 0.0000 1 ]
OQMD
517632
Np2BOs
data_[Np8B4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5717] _cell_length_b [6.5717] _cell_length_c [6.5717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Np2BOs] _chemical_formula_sum '[Np8 B4 Os4]' _cell_volume [283.8123] _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 [ Np Np0 8 0.2500 0.2500 0.2500 1 B B1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003493582
Sm6Cd2N
data_[Sm12Cd4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1945] _cell_length_b [7.0751] _cell_length_c [7.0852] _cell_angle_alpha [90.0000] _cell_angle_beta [125.3368] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm6Cd2N] _chemical_formula_sum '[Sm12 Cd4 N2]' _cell_volume [498.6729] _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 8 0.0324 0.2556 0.7888 1 Sm Sm1 4 0.2425 0.5000 0.3074 1 Cd Cd2 4 0.2482 0.0000 0.2444 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002123039
KHg3P
data_[K2Hg6P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.0713] _cell_length_b [6.8533] _cell_length_c [7.4736] _cell_angle_alpha [73.8923] _cell_angle_beta [87.8160] _cell_angle_gamma [87.9950] _symmetry_Int_Tables_number [1] _chemical_formula_structural [KHg3P] _chemical_formula_sum '[K2 Hg6 P2]' _cell_volume [298.4434] _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 1 0.6474 0.2065 0.1358 1 K K1 1 0.6755 0.5738 0.5548 1 Hg Hg2 1 0.1355 0.3448 0.3234 1 Hg Hg3 1 0.1562 0.8424 0.4370 1 Hg Hg4 1 0.1956 0.4831 0.8375 1 Hg Hg5 1 0.3641 0.0731 0.6961 1 Hg Hg6 1 0.4028 0.7347 0.0914 1 Hg Hg7 1 0.8956 0.7384 0.0459 1 P P8 1 0.7618 0.0768 0.5772 1 P P9 1 0.9618 0.1254 0.7959 1 ]
ALEX_PBE
agm004537318
Pm2Al4IrRh3
data_[Pm2Al4Ir1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2992] _cell_length_b [4.2992] _cell_length_c [10.0264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2Al4IrRh3] _chemical_formula_sum '[Pm2 Al4 Ir1 Rh3]' _cell_volume [185.3189] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.7626 1 Al Al1 2 0.0000 0.5000 0.1229 1 Al Al2 1 0.0000 0.0000 0.5000 1 Al Al3 1 0.5000 0.5000 0.5000 1 Ir Ir4 1 0.0000 0.0000 0.0000 1 Rh Rh5 2 0.0000 0.5000 0.3715 1 Rh Rh6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003447884
Sr(PmS2)2
data_[Sr8Pm16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.9503] _cell_length_b [11.9503] _cell_length_c [11.9503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sr(PmS2)2] _chemical_formula_sum '[Sr8 Pm16 S32]' _cell_volume [1706.6311] _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 [ Sr Sr0 8 0.0000 0.0000 0.5000 1 Pm Pm1 16 0.1250 0.1250 0.1250 1 S S2 32 0.1117 0.1117 0.8883 1 ]
ALEX_PBE
agm005930027
Pr3Si3Ir
data_[Pr12Si12Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1720] _cell_length_b [11.0492] _cell_length_c [13.4100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pr3Si3Ir] _chemical_formula_sum '[Pr12 Si12 Ir4]' _cell_volume [618.1597] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0000 0.2774 0.1022 1 Pr Pr1 4 0.0000 0.0206 0.7500 1 Si Si2 8 0.0000 0.4375 0.5903 1 Si Si3 4 0.0000 0.3176 0.7500 1 Ir Ir4 4 0.0000 0.0000 0.0000 1 ]
OQMD
1105245
CN
data_[C4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [3.6468] _cell_length_b [3.6468] _cell_length_c [3.6468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CN] _chemical_formula_sum '[C4 N4]' _cell_volume [48.5000] _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 [ C C0 4 0.0000 0.0000 0.0000 1 N N1 4 0.2500 0.2500 0.7500 1 ]
OQMD
1672438
Pr3Mg3InAgIr
data_[Pr3Mg3In1Ag1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [8.0215] _cell_length_b [8.0215] _cell_length_c [4.0815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [174] _chemical_formula_structural [Pr3Mg3InAgIr] _chemical_formula_sum '[Pr3 Mg3 In1 Ag1 Ir1]' _cell_volume [227.4373] _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 0.0328 0.6011 0.0000 1 Mg Mg1 3 0.0000 0.2467 0.5000 1 In In2 1 0.6667 0.3333 0.5000 1 Ag Ag3 1 0.0000 0.0000 0.0000 1 Ir Ir4 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm005675908
Sm2In5Hg12
data_[Sm4In10Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0709] _cell_length_b [10.0400] _cell_length_c [19.7105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm2In5Hg12] _chemical_formula_sum '[Sm4 In10 Hg24]' _cell_volume [1003.4887] _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 0.2209 0.0000 1 In In1 4 0.0000 0.0000 0.2996 1 In In2 4 0.0000 0.5000 0.2974 1 In In3 2 0.0000 0.5000 0.5000 1 Hg Hg4 8 0.0000 0.2239 0.4063 1 Hg Hg5 8 0.0000 0.2623 0.8058 1 Hg Hg6 4 0.0000 0.0000 0.1125 1 Hg Hg7 4 0.0000 0.5000 0.0837 1 ]
QE_TB
JQE-147183
Ba2H
data_[Ba4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.9438] _cell_length_b [4.4894] _cell_length_c [7.0170] _cell_angle_alpha [90.0000] _cell_angle_beta [101.0876] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Ba2H] _chemical_formula_sum '[Ba4 H2]' _cell_volume [214.6622] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2391 0.1710 0.2158 1 H H1 2 0.0000 0.7781 0.0000 1 ]
ALEX_PBE
agm001009577
NdAgBr
data_[Nd4Ag4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1584] _cell_length_b [14.9334] _cell_length_c [5.1436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NdAgBr] _chemical_formula_sum '[Nd4 Ag4 Br4]' _cell_volume [319.4124] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.1127 0.2500 1 Ag Ag1 4 0.0000 0.4599 0.2500 1 Br Br2 4 0.0000 0.2259 0.7500 1 ]
ALEX_PBE
agm004545662
HgSb2(SeBr)2
data_[Hg2Sb4Se4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.6055] _cell_length_b [4.0536] _cell_length_c [7.2936] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4894] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HgSb2(SeBr)2] _chemical_formula_sum '[Hg2 Sb4 Se4 Br4]' _cell_volume [524.6563] _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 [ Hg Hg0 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.2497 0.5000 0.7681 1 Se Se2 4 0.1607 0.0000 0.8446 1 Br Br3 4 0.1491 0.5000 0.3587 1 ]
ALEX_PBE
agm002720290
VRe2O
data_[V4Re8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9507] _cell_length_b [5.9507] _cell_length_c [5.9507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VRe2O] _chemical_formula_sum '[V4 Re8 O4]' _cell_volume [210.7210] _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 [ V V0 4 0.0000 0.0000 0.5000 1 Re Re1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004172427
CaBe2Te
data_[Ca2Be4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.4034] _cell_length_b [3.8004] _cell_length_c [5.8960] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7076] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CaBe2Te] _chemical_formula_sum '[Ca2 Be4 Te2]' _cell_volume [159.6947] _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 0.4658 0.0000 0.4393 1 Be Be1 2 0.0518 0.0000 0.1173 1 Be Be2 2 0.2466 0.5000 0.1106 1 Te Te3 2 0.2358 0.0000 0.8327 1 ]
MP
mp-1114355
KRb2TlF6
data_[K4Rb8Tl4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.4673] _cell_length_b [9.4673] _cell_length_c [9.4673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KRb2TlF6] _chemical_formula_sum '[K4 Rb8 Tl4 F24]' _cell_volume [848.5455] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 K K1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 F F3 24 0.0000 0.0000 0.2317 1 ]
OQMD
370657
SrGdOs2
data_[Sr4Gd4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Gd 1.2000 1.8000 1.0750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9949] _cell_length_b [6.9949] _cell_length_c [6.9949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrGdOs2] _chemical_formula_sum '[Sr4 Gd4 Os8]' _cell_volume [342.2579] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.0000 0.0000 0.5000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004287114
MnW2Au
data_[Mn2W4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.2421] _cell_length_b [4.4377] _cell_length_c [8.8223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [MnW2Au] _chemical_formula_sum '[Mn2 W4 Au2]' _cell_volume [126.9305] _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 [ Mn Mn0 2 0.0000 0.5000 0.2398 1 W W1 2 0.0000 0.0000 0.0099 1 W W2 2 0.0000 0.5000 0.7598 1 Au Au3 2 0.0000 0.0000 0.4906 1 ]
ALEX_PBE
agm003688743
Dy6Y12Cd
data_[Dy18Y36Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.8609] _cell_length_b [11.8609] _cell_length_c [15.0242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Dy6Y12Cd] _chemical_formula_sum '[Dy18 Y36 Cd3]' _cell_volume [1830.4684] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 18 0.0093 0.1792 0.8145 1 Dy Dy1 18 0.0224 0.4292 0.6903 1 Y Y2 18 0.0476 0.8501 0.4147 1 Cd Cd3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002482120
GaSnIr3
data_[Ga1Sn1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5723] _cell_length_b [4.5723] _cell_length_c [4.5723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GaSnIr3] _chemical_formula_sum '[Ga1 Sn1 Ir3]' _cell_volume [95.5895] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Ir Ir2 3 0.0000 0.5000 0.5000 1 ]
QE_TB
JQE-529978
As2Ir
data_[As2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.3857] _cell_length_b [3.5085] _cell_length_c [4.4221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [As2Ir] _chemical_formula_sum '[As2 Ir1]' _cell_volume [68.0438] _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 [ As As0 1 0.0000 0.0000 0.0000 1 As As1 1 0.0000 0.0000 0.4000 1 Ir Ir2 1 0.4000 0.0000 0.0000 1 ]
OQMD
1718655
Ru(PbO2)3
data_[Ru3Pb9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.0459] _cell_length_b [6.0459] _cell_length_c [13.6795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ru(PbO2)3] _chemical_formula_sum '[Ru3 Pb9 O18]' _cell_volume [433.0317] _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 [ Ru Ru0 3 0.0000 -0.0000 0.5000 1 Pb Pb1 6 0.0000 0.0000 0.2642 1 Pb Pb2 3 -0.0000 0.0000 0.0000 1 O O3 18 0.0369 0.2765 0.5852 1 ]
ALEX_PBE
agm005405476
Zn6Cr
data_[Zn12Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [6.9019] _cell_length_b [6.9019] _cell_length_c [6.9019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Zn6Cr] _chemical_formula_sum '[Zn12 Cr2]' _cell_volume [328.7771] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 12 0.0000 0.2500 0.5000 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002196260
SmAl4Pd
data_[Sm4Al16Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1957] _cell_length_b [15.7267] _cell_length_c [6.6688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmAl4Pd] _chemical_formula_sum '[Sm4 Al16 Pd4]' _cell_volume [440.0336] _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 0.1158 0.7500 1 Al Al1 8 0.0000 0.3164 0.5513 1 Al Al2 4 0.0000 0.0713 0.2500 1 Al Al3 4 0.0000 0.5000 0.0000 1 Pd Pd4 4 0.0000 0.2243 0.2500 1 ]
OQMD
1613638
DyZrFe2Si2C
data_[Dy2Zr2Fe4Si4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.3351] _cell_length_b [3.8124] _cell_length_c [6.5995] _cell_angle_alpha [90.0000] _cell_angle_beta [128.7271] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [DyZrFe2Si2C] _chemical_formula_sum '[Dy2 Zr2 Fe4 Si4 C2]' _cell_volume [202.8539] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.4374 0.5000 0.2050 1 Zr Zr1 2 0.0605 0.0000 0.7916 1 Fe Fe2 2 0.2036 0.5000 0.5940 1 Fe Fe3 2 0.2965 0.0000 0.4043 1 Si Si4 2 0.1551 0.5000 0.1968 1 Si Si5 2 0.3430 0.0000 0.7938 1 C C6 2 0.0040 0.5000 0.5145 1 ]
ALEX_PBE
agm003748661
PuZnPd4
data_[Pu2Zn2Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.4827] _cell_length_b [4.0510] _cell_length_c [6.9721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [PuZnPd4] _chemical_formula_sum '[Pu2 Zn2 Pd8]' _cell_volume [211.3418] _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 0.2500 0.0000 0.6543 1 Zn Zn1 2 0.2500 0.0000 0.2326 1 Pd Pd2 4 0.0462 0.5000 0.3098 1 Pd Pd3 2 0.0000 0.0000 0.0000 1 Pd Pd4 2 0.2500 0.5000 0.9571 1 ]
ALEX_PBE
agm003559802
Pm4Sn3N
data_[Pm8Sn6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.7303] _cell_length_b [7.7303] _cell_length_c [7.7303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Pm4Sn3N] _chemical_formula_sum '[Pm8 Sn6 N2]' _cell_volume [461.9353] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.1719 0.1719 0.8281 1 Sn Sn1 6 0.0000 0.0000 0.5000 1 N N2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001563282
CdTcBMo2
data_[Cd1Tc1B1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9455] _cell_length_b [4.9455] _cell_length_c [3.8077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdTcBMo2] _chemical_formula_sum '[Cd1 Tc1 B1 Mo2]' _cell_volume [93.1261] _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 0.0000 0.0000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 B B2 1 0.0000 0.0000 0.5000 1 Mo Mo3 2 0.0000 0.5000 0.0000 1 ]