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8.78k
OQMD
1565299
SrCoP2Os
data_[Sr2Co2P4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8733] _cell_length_b [3.8733] _cell_length_c [11.8441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrCoP2Os] _chemical_formula_sum '[Sr2 Co2 P4 Os2]' _cell_volume [177.6872] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.0000 0.5000 0.2500 1 P P2 4 0.0000 0.0000 0.3530 1 Os Os3 2 0.0000 0.5000 0.7500 1 ]
OQMD
487077
CaScNb2
data_[Ca4Sc4Nb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8038] _cell_length_b [7.8038] _cell_length_c [7.8038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaScNb2] _chemical_formula_sum '[Ca4 Sc4 Nb8]' _cell_volume [475.2437] _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 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Nb Nb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005027112
NdDyHo3Sc
data_[Nd4Dy4Ho12Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.9624] _cell_length_b [14.8749] _cell_length_c [9.9561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NdDyHo3Sc] _chemical_formula_sum '[Nd4 Dy4 Ho12 Sc4]' _cell_volume [734.9084] _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 0.0024 0.7500 1 Dy Dy1 4 0.0000 0.5000 0.0000 1 Ho Ho2 8 0.0000 0.1681 0.5001 1 Ho Ho3 4 0.0000 0.3301 0.7500 1 Sc Sc4 4 0.0000 0.3316 0.2500 1 ]
ALEX_PBE
agm004515205
Sr2InSi3Pt4
data_[Sr2In1Si3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4007] _cell_length_b [4.4007] _cell_length_c [10.2284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2InSi3Pt4] _chemical_formula_sum '[Sr2 In1 Si3 Pt4]' _cell_volume [198.0886] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.7549 1 In In1 1 0.5000 0.5000 0.5000 1 Si Si2 2 0.0000 0.5000 0.1171 1 Si Si3 1 0.0000 0.0000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3522 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001480600
TlSiPPd2
data_[Tl1Si1P1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6415] _cell_length_b [4.6415] _cell_length_c [4.7077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlSiPPd2] _chemical_formula_sum '[Tl1 Si1 P1 Pd2]' _cell_volume [101.4207] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 Pd Pd3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001964064
Tb2TmTl
data_[Tb6Tm3Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5536] _cell_length_b [3.5536] _cell_length_c [33.1758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2TmTl] _chemical_formula_sum '[Tb6 Tm3 Tl3]' _cell_volume [362.8198] _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 0.2526 1 Tm Tm1 3 -0.0000 -0.0000 0.5000 1 Tl Tl2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002797000
Ca2BSb
data_[Ca8B4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.9311] _cell_length_b [7.9311] _cell_length_c [6.5341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ca2BSb] _chemical_formula_sum '[Ca8 B4 Sb4]' _cell_volume [411.0083] _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 8 0.1945 0.2500 0.6250 1 B B1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1666250
K2NaRuF6
data_[K4Na2Ru2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Ru 2.2000 1.3000 0.6610 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7808] _cell_length_b [5.7946] _cell_length_c [10.0873] _cell_angle_alpha [90.0000] _cell_angle_beta [124.7525] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K2NaRuF6] _chemical_formula_sum '[K4 Na2 Ru2 F12]' _cell_volume [277.6250] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2551 0.5274 0.2497 1 Na Na1 2 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.5000 0.0000 0.5000 1 F F3 4 0.2134 0.5028 0.7603 1 F F4 4 0.2443 0.2016 0.5234 1 F F5 4 0.3261 0.7215 0.5270 1 ]
ALEX_PBE
agm004500421
LiHo2(ZnCu4)3
data_[Li3Ho6Zn9Cu36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.2320] _cell_length_b [6.2320] _cell_length_c [25.8185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiHo2(ZnCu4)3] _chemical_formula_sum '[Li3 Ho6 Zn9 Cu36]' _cell_volume [868.3944] _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 [ Li Li0 3 0.0000 0.0000 0.0000 1 Ho Ho1 6 0.0000 0.0000 0.3500 1 Zn Zn2 9 0.0000 0.5000 0.5000 1 Cu Cu3 18 0.0420 0.5210 0.5988 1 Cu Cu4 18 0.0760 0.5380 0.1165 1 ]
ALEX_PBE
agm005488620
ZrRe
data_[Zr4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [5.3044] _cell_length_b [5.3044] _cell_length_c [5.3044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [ZrRe] _chemical_formula_sum '[Zr4 Re4]' _cell_volume [149.2451] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0931 0.9069 0.4069 1 Re Re1 4 0.0967 0.4033 0.5967 1 ]
ALEX_PBE
agm005720716
AcCu2Sn
data_[Ac2Cu4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.3390] _cell_length_b [7.0037] _cell_length_c [6.6546] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4302] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AcCu2Sn] _chemical_formula_sum '[Ac2 Cu4 Sn2]' _cell_volume [191.8556] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0652 0.2500 0.1583 1 Cu Cu1 4 0.2413 0.5789 0.4797 1 Sn Sn2 2 0.3603 0.2500 0.7288 1 ]
ALEX_PBE
agm004347740
ReTe3
data_[Re3Te9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3539] _cell_length_b [3.3539] _cell_length_c [32.8357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ReTe3] _chemical_formula_sum '[Re3 Te9]' _cell_volume [319.8758] _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 [ Re Re0 3 0.0000 0.0000 0.0000 1 Te Te1 6 0.0000 0.0000 0.2746 1 Te Te2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003935785
BeAuCl2
data_[Be2Au2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.9655] _cell_length_b [5.9543] _cell_length_c [11.0603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BeAuCl2] _chemical_formula_sum '[Be2 Au2 Cl4]' _cell_volume [195.3004] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Au Au1 2 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.5000 0.1318 1 ]
ALEX_PBE
agm006010617
Tb4In2Ag
data_[Tb12In6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2503] _cell_length_b [5.2503] _cell_length_c [25.5563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb4In2Ag] _chemical_formula_sum '[Tb12 In6 Ag3]' _cell_volume [610.0888] _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 0.1262 1 Tb Tb1 6 0.0000 0.0000 0.3770 1 In In2 6 0.0000 0.0000 0.2494 1 Ag Ag3 3 0.0000 0.0000 0.0000 1 ]
OQMD
1116175
MgAl2Ni
data_[Mg4Al8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2083] _cell_length_b [6.2083] _cell_length_c [6.2083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgAl2Ni] _chemical_formula_sum '[Mg4 Al8 Ni4]' _cell_volume [239.2922] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.5000 1 Al Al2 4 0.2500 0.2500 0.7500 1 Ni Ni3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006185981
Pr4Pd
data_[Pr4Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7102] _cell_length_b [5.7102] _cell_length_c [5.7102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Pr4Pd] _chemical_formula_sum '[Pr4 Pd1]' _cell_volume [186.1924] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.5000 0.5000 1 Pr Pr1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005122777
TlIn2Bi
data_[Tl3In6Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.6192] _cell_length_b [4.6192] _cell_length_c [21.8866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TlIn2Bi] _chemical_formula_sum '[Tl3 In6 Bi3]' _cell_volume [404.4279] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.6696 1 In In1 3 0.0000 0.0000 0.0875 1 In In2 3 0.0000 0.0000 0.2447 1 Bi Bi3 3 0.0000 0.0000 0.4982 1 ]
OQMD
1432449
Tl2VSbCl6
data_[Tl8V4Sb4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.4171] _cell_length_b [10.4171] _cell_length_c [10.4171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tl2VSbCl6] _chemical_formula_sum '[Tl8 V4 Sb4 Cl24]' _cell_volume [1130.4341] _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 [ Tl Tl0 8 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 Cl Cl3 24 0.0000 0.0000 0.2634 1 ]
ALEX_PBE
agm002925958
H2PtW2
data_[H4Pt2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8264] _cell_length_b [3.8264] _cell_length_c [7.9810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [H2PtW2] _chemical_formula_sum '[H4 Pt2 W4]' _cell_volume [116.8508] _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 [ H H0 4 0.0000 0.0000 0.3431 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005845788
Nd2PtCl2
data_[Nd4Pt2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1058] _cell_length_b [4.1030] _cell_length_c [11.3612] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1998] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2PtCl2] _chemical_formula_sum '[Nd4 Pt2 Cl4]' _cell_volume [322.4840] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2232 0.5000 0.1551 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0522 0.5000 0.6862 1 ]
ALEX_PBE
agm004915716
KPu2MgCl8
data_[K1Pu2Mg1Cl8] 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 Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.4097] _cell_length_b [8.5939] _cell_length_c [6.5693] _cell_angle_alpha [90.0000] _cell_angle_beta [92.4455] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KPu2MgCl8] _chemical_formula_sum '[K1 Pu2 Mg1 Cl8]' _cell_volume [361.5326] _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 0.5000 0.5000 1 Pu Pu1 2 0.5000 0.2411 0.0000 1 Mg Mg2 1 0.0000 0.0000 0.5000 1 Cl Cl3 4 0.2208 0.2070 0.6651 1 Cl Cl4 2 0.2647 0.0000 0.1775 1 Cl Cl5 2 0.2792 0.5000 0.1346 1 ]
ALEX_PBE
agm001683469
BeCoSeBr2
data_[Be1Co1Se1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6961] _cell_length_b [4.6961] _cell_length_c [4.8728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeCoSeBr2] _chemical_formula_sum '[Be1 Co1 Se1 Br2]' _cell_volume [107.4618] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Co Co1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002294883
Gd2Ni2Pb
data_[Gd4Ni4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9517] _cell_length_b [14.1495] _cell_length_c [3.6563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Gd2Ni2Pb] _chemical_formula_sum '[Gd4 Ni4 Pb2]' _cell_volume [204.4399] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.3602 0.5000 1 Ni Ni1 4 0.0000 0.2003 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004476650
Cs2CaMgI6
data_[Cs8Ca4Mg4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.1236] _cell_length_b [12.1236] _cell_length_c [12.1236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2CaMgI6] _chemical_formula_sum '[Cs8 Ca4 Mg4 I24]' _cell_volume [1781.9285] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Ca Ca1 4 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 I I3 24 0.0000 0.0000 0.2573 1 ]
ALEX_PBE
agm001359825
TbDyNiHg
data_[Tb4Dy4Ni4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1509] _cell_length_b [7.1509] _cell_length_c [7.1509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbDyNiHg] _chemical_formula_sum '[Tb4 Dy4 Ni4 Hg4]' _cell_volume [365.6567] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003649841
NdSm4Rh5
data_[Nd1Sm4Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4953] _cell_length_b [3.4953] _cell_length_c [17.6883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdSm4Rh5] _chemical_formula_sum '[Nd1 Sm4 Rh5]' _cell_volume [216.0955] _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 1 0.0000 0.0000 0.0000 1 Sm Sm1 2 0.0000 0.0000 0.2014 1 Sm Sm2 2 0.0000 0.0000 0.4005 1 Rh Rh3 2 0.5000 0.5000 0.1029 1 Rh Rh4 2 0.5000 0.5000 0.3011 1 Rh Rh5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004213354
SiPbW2
data_[Si4Pb4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5923] _cell_length_b [6.5923] _cell_length_c [6.5923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SiPbW2] _chemical_formula_sum '[Si4 Pb4 W8]' _cell_volume [286.4861] _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 [ Si Si0 4 0.2500 0.2500 0.7500 1 Pb Pb1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 W W3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003556447
Rb3SnS4
data_[Rb6Sn2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [10.0619] _cell_length_b [8.8001] _cell_length_c [7.8351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Rb3SnS4] _chemical_formula_sum '[Rb6 Sn2 S8]' _cell_volume [693.7650] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2350 0.3315 0.5102 1 Rb Rb1 2 0.0000 0.1230 0.0184 1 Sn Sn2 2 0.0000 0.8182 0.5005 1 S S3 4 0.2025 0.6981 0.5965 1 S S4 2 0.0000 0.0809 0.5878 1 S S5 2 0.0000 0.7870 0.1952 1 ]
ALEX_PBE
agm002232109
CsPbO
data_[Cs4Pb4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7357] _cell_length_b [3.8493] _cell_length_c [7.1152] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1741] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsPbO] _chemical_formula_sum '[Cs4 Pb4 O4]' _cell_volume [364.7547] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1226 0.0000 0.3417 1 Pb Pb1 4 0.1421 0.5000 0.8665 1 O O2 4 0.2483 0.5000 0.1658 1 ]
OQMD
1632053
Tm3Ti(PbC)2
data_[Tm3Ti1Pb2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4734] _cell_length_b [3.4734] _cell_length_c [15.4330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Tm3Ti(PbC)2] _chemical_formula_sum '[Tm3 Ti1 Pb2 C2]' _cell_volume [161.2461] _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 [ Tm Tm0 1 0.3333 0.6667 0.4103 1 Tm Tm1 1 0.6667 0.3333 0.5810 1 Tm Tm2 1 0.6667 0.3333 0.9273 1 Ti Ti3 1 0.3333 0.6667 0.0803 1 Pb Pb4 1 0.3333 0.6667 0.7554 1 Pb Pb5 1 0.6667 0.3333 0.2338 1 C C6 1 0.0000 0.0000 0.0163 1 C C7 1 0.0000 0.0000 0.4955 1 ]
ALEX_PBE
agm004086341
TaCdW2
data_[Ta1Cd1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7558] _cell_length_b [4.6827] _cell_length_c [5.5224] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6801] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TaCdW2] _chemical_formula_sum '[Ta1 Cd1 W2]' _cell_volume [70.2513] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.5000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.0000 1 W W2 2 0.2671 0.0000 0.2657 1 ]
ALEX_PBE
agm005829409
HgB2Rh3
data_[Hg4B8Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.6905] _cell_length_b [9.7915] _cell_length_c [5.6756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [HgB2Rh3] _chemical_formula_sum '[Hg4 B8 Rh12]' _cell_volume [316.2328] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.0000 0.2500 0.7427 1 B B1 8 0.0000 0.0829 0.2490 1 Rh Rh2 8 0.2499 0.0000 0.5000 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
OQMD
697709
ScInCoNi
data_[Sc4In4Co4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2408] _cell_length_b [6.2408] _cell_length_c [6.2408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScInCoNi] _chemical_formula_sum '[Sc4 In4 Co4 Ni4]' _cell_volume [243.0685] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.2500 1 In In1 4 0.2500 0.2500 0.7500 1 Co Co2 4 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005445851
TcNi5
data_[Tc4Ni20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5304] _cell_length_b [6.5304] _cell_length_c [6.5304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TcNi5] _chemical_formula_sum '[Tc4 Ni20]' _cell_volume [278.4901] _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 [ Tc Tc0 4 0.0000 0.0000 0.0000 1 Ni Ni1 16 0.1249 0.1249 0.3751 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005524127
Ba5Al4
data_[Ba10Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [10.2440] _cell_length_b [10.2440] _cell_length_c [7.6474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ba5Al4] _chemical_formula_sum '[Ba10 Al8]' _cell_volume [695.0023] _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 6 0.0000 0.2904 0.7500 1 Ba Ba1 4 0.3333 0.6667 0.5000 1 Al Al2 6 0.0000 0.3648 0.2500 1 Al Al3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004142064
TlFeP
data_[Tl2Fe2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.9220] _cell_length_b [2.9220] _cell_length_c [12.3567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TlFeP] _chemical_formula_sum '[Tl2 Fe2 P2]' _cell_volume [105.5028] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.3465 1 Fe Fe1 2 0.0000 0.0000 0.0370 1 P P2 2 0.0000 0.0000 0.6166 1 ]
ALEX_PBE
agm001008333
ZnBrCl
data_[Zn2Br2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [3.8789] _cell_length_b [6.2923] _cell_length_c [7.8727] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2748] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [ZnBrCl] _chemical_formula_sum '[Zn2 Br2 Cl2]' _cell_volume [187.0149] _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 2 0.4295 0.1650 0.3501 1 Br Br1 2 0.1503 0.5564 0.8217 1 Cl Cl2 2 0.4405 0.5330 0.3707 1 ]
ALEX_PBE
agm003429844
Nd2ThAs3
data_[Nd4Th2As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2719] _cell_length_b [6.0355] _cell_length_c [12.7728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd2ThAs3] _chemical_formula_sum '[Nd4 Th2 As6]' _cell_volume [329.3183] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.3329 1 Th Th1 2 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.5000 0.3360 1 As As3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1487734
Ti5Co
data_[Ti20Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4426] _cell_length_b [5.4426] _cell_length_c [14.8049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ti5Co] _chemical_formula_sum '[Ti20 Co4]' _cell_volume [379.7905] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 6 0.0000 0.5000 0.0000 1 Ti Ti1 6 0.1651 0.3303 0.2500 1 Ti Ti2 4 0.0000 0.0000 0.0908 1 Ti Ti3 4 0.3333 0.6667 0.6590 1 Co Co4 4 0.3333 0.6667 0.1253 1 ]
ALEX_SCAN
agm004242701
Ir2RuAu
data_[Ir4Ru2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0824] _cell_length_b [2.7473] _cell_length_c [4.7168] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0393] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ir2RuAu] _chemical_formula_sum '[Ir4 Ru2 Au2]' _cell_volume [115.8916] _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 [ Ir Ir0 4 0.2438 0.5000 0.7385 1 Ru Ru1 2 0.0000 0.0000 0.5000 1 Au Au2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001213288
LaTmMg2
data_[La1Tm1Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4100] _cell_length_b [5.4100] _cell_length_c [3.9138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTmMg2] _chemical_formula_sum '[La1 Tm1 Mg2]' _cell_volume [114.5463] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Tm Tm1 1 0.0000 0.0000 0.5000 1 Mg Mg2 2 0.0000 0.5000 0.0000 1 ]
OQMD
846760
RbPmIn
data_[Rb4Pm4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8136] _cell_length_b [7.8136] _cell_length_c [7.8136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbPmIn] _chemical_formula_sum '[Rb4 Pm4 In4]' _cell_volume [477.0419] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.2500 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 In In2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005993566
Pr2Zn5Pd
data_[Pr8Zn20Pd4] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3434] _cell_length_b [16.4860] _cell_length_c [9.0957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pr2Zn5Pd] _chemical_formula_sum '[Pr8 Zn20 Pd4]' _cell_volume [651.3039] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.0000 0.1926 0.2500 1 Zn Zn2 8 0.0000 0.1890 0.6094 1 Zn Zn3 8 0.0000 0.3481 0.5189 1 Zn Zn4 4 0.0000 0.3977 0.2500 1 Pd Pd5 4 0.0000 0.4461 0.7500 1 ]
ALEX_PBE
agm005655137
SmPa2O6
data_[Sm1Pa2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8928] _cell_length_b [3.8928] _cell_length_c [9.3997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SmPa2O6] _chemical_formula_sum '[Sm1 Pa2 O6]' _cell_volume [123.3596] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Pa Pa1 2 0.3333 0.6667 0.6692 1 O O2 2 0.0000 0.0000 0.2640 1 O O3 2 0.3333 0.6667 0.9018 1 O O4 2 0.3333 0.6667 0.4178 1 ]
ALEX_PBE
agm005123003
BaAc2Tl
data_[Ba3Ac6Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.7324] _cell_length_b [5.7324] _cell_length_c [19.5764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaAc2Tl] _chemical_formula_sum '[Ba3 Ac6 Tl3]' _cell_volume [557.0964] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.4917 1 Ac Ac1 3 0.0000 0.0000 0.0475 1 Ac Ac2 3 0.0000 0.0000 0.2769 1 Tl Tl3 3 0.0000 0.0000 0.6840 1 ]
ALEX_PBE
agm004612316
KSm3(AgTe3)2
data_[K2Sm6Ag4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.1317] _cell_length_b [4.5817] _cell_length_c [9.9975] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9494] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KSm3(AgTe3)2] _chemical_formula_sum '[K2 Sm6 Ag4 Te12]' _cell_volume [909.8739] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Sm Sm1 4 0.1729 0.0000 0.8422 1 Sm Sm2 2 0.0000 0.5000 0.5000 1 Ag Ag3 4 0.1130 0.0000 0.4730 1 Te Te4 4 0.0117 0.0000 0.7325 1 Te Te5 4 0.1692 0.5000 0.6108 1 Te Te6 4 0.1728 0.5000 0.0542 1 ]
ALEX_SCAN
agm003018968
Ti2ReSi2
data_[Ti4Re2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.3763] _cell_length_b [6.3763] _cell_length_c [3.4707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti2ReSi2] _chemical_formula_sum '[Ti4 Re2 Si4]' _cell_volume [141.1089] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.1694 0.6694 0.5000 1 Si Si1 4 0.1311 0.3689 0.0000 1 Re Re2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003880333
MgW2Cl
data_[Mg1W2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9623] _cell_length_b [4.5138] _cell_length_c [5.3259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MgW2Cl] _chemical_formula_sum '[Mg1 W2 Cl1]' _cell_volume [71.2128] _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 0.0000 1 W W1 1 0.0000 0.5000 0.5000 1 W W2 1 0.5000 0.0000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003903356
YBeAu2
data_[Y1Be1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2086] _cell_length_b [3.2086] _cell_length_c [6.9986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YBeAu2] _chemical_formula_sum '[Y1 Be1 Au2]' _cell_volume [72.0535] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.5000 0.5000 0.0000 1 Au Au2 2 0.0000 0.0000 0.2001 1 ]
ALEX_PBE
agm001841752
CaAcRh
data_[Ca2Ac2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6565] _cell_length_b [3.6565] _cell_length_c [13.6601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CaAcRh] _chemical_formula_sum '[Ca2 Ac2 Rh2]' _cell_volume [182.6335] _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 0.0392 1 Ac Ac1 2 0.0000 0.0000 0.2905 1 Rh Rh2 2 0.0000 0.0000 0.6703 1 ]
ALEX_PBE
agm005924213
SrTl2Pt9
data_[Sr3Tl6Pt27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5197] _cell_length_b [5.5197] _cell_length_c [26.1396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrTl2Pt9] _chemical_formula_sum '[Sr3 Tl6 Pt27]' _cell_volume [689.6904] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Tl Tl1 6 0.0000 0.0000 0.1409 1 Pt Pt2 18 0.0032 0.5016 0.9163 1 Pt Pt3 6 0.0000 0.0000 0.3331 1 Pt Pt4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN
agm003888243
Li2CoPt
data_[Li2Co1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.6106] _cell_length_b [3.8976] _cell_length_c [5.1382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Li2CoPt] _chemical_formula_sum '[Li2 Co1 Pt1]' _cell_volume [52.2799] _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 0.5000 0.2489 1 Li Li1 1 0.5000 0.0000 0.0099 1 Co Co2 1 0.0000 0.5000 0.7149 1 Pt Pt3 1 0.5000 0.0000 0.5263 1 ]
ALEX_PBE
agm004010971
Ta2AgMo
data_[Ta6Ag3Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8480] _cell_length_b [2.8480] _cell_length_c [30.2604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ta2AgMo] _chemical_formula_sum '[Ta6 Ag3 Mo3]' _cell_volume [212.5590] _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 [ Ta Ta0 3 0.0000 0.0000 0.7509 1 Ta Ta1 3 0.0000 0.0000 0.9984 1 Ag Ag2 3 0.0000 0.0000 0.5012 1 Mo Mo3 3 0.0000 0.0000 0.2494 1 ]
ALEX_PBE
agm005436769
CrSb4Au
data_[Cr4Sb16Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.6796] _cell_length_b [8.6796] _cell_length_c [8.6796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrSb4Au] _chemical_formula_sum '[Cr4 Sb16 Au4]' _cell_volume [653.8921] _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 [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Sb Sb1 16 0.1237 0.1237 0.6237 1 Au Au2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004203004
LaMn2W
data_[La4Mn8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5634] _cell_length_b [6.5634] _cell_length_c [6.5634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaMn2W] _chemical_formula_sum '[La4 Mn8 W4]' _cell_volume [282.7348] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Mn Mn2 4 0.2500 0.2500 0.2500 1 W W3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003006359
Cd2SnP2
data_[Cd4Sn2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8503] _cell_length_b [7.8503] _cell_length_c [3.4573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cd2SnP2] _chemical_formula_sum '[Cd4 Sn2 P4]' _cell_volume [213.0654] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.1339 0.6339 0.5000 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 P P2 4 0.1725 0.3275 0.0000 1 ]
ALEX_PBE
agm005538178
Ba5Ga6
data_[Ba10Ga12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5279] _cell_length_b [32.2952] _cell_length_c [5.1450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ba5Ga6] _chemical_formula_sum '[Ba10 Ga12]' _cell_volume [752.3464] _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 0.0000 0.1138 0.5000 1 Ba Ba1 4 0.0000 0.3045 0.0000 1 Ba Ba2 2 0.0000 0.5000 0.5000 1 Ga Ga3 4 0.0000 0.0405 0.0000 1 Ga Ga4 4 0.0000 0.2300 0.5000 1 Ga Ga5 4 0.0000 0.4189 0.0000 1 ]
ALEX_PBE
agm003109949
Na3LaRh
data_[Na6La2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9380] _cell_length_b [6.7320] _cell_length_c [7.8571] _cell_angle_alpha [105.0299] _cell_angle_beta [100.7709] _cell_angle_gamma [95.1590] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Na3LaRh] _chemical_formula_sum '[Na6 La2 Rh2]' _cell_volume [294.8088] _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 2 0.2608 0.9071 0.5478 1 Na Na1 2 0.2805 0.3426 0.3691 1 Na Na2 1 0.0000 0.0000 0.0000 1 Na Na3 1 0.5000 0.0000 0.0000 1 La La4 2 0.2132 0.4426 0.8586 1 Rh Rh5 2 0.3145 0.6757 0.1699 1 ]
QE_TB
JQE-725061
RbV
data_[Rb2V2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6868] _cell_length_b [4.9249] _cell_length_c [4.0886] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbV] _chemical_formula_sum '[Rb2 V2]' _cell_volume [140.2436] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 V V1 2 0.0000 0.5000 0.5000 1 ]
OQMD
1356165
RbErCdS3
data_[Rb4Er4Cd4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.6888] _cell_length_b [4.1070] _cell_length_c [14.7161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [RbErCdS3] _chemical_formula_sum '[Rb4 Er4 Cd4 S12]' _cell_volume [646.0248] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2466 0.2500 0.5102 1 Er Er1 4 0.0093 0.7500 0.7515 1 Cd Cd2 4 0.2407 0.7500 0.2944 1 S S3 4 0.0336 0.7500 0.3702 1 S S4 4 0.0538 0.2500 0.8729 1 S S5 4 0.2407 0.2500 0.1893 1 ]
ALEX_PBE
agm003403625
La2MgIn2
data_[La8Mg4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5770] _cell_length_b [5.0859] _cell_length_c [10.8898] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9538] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2MgIn2] _chemical_formula_sum '[La8 Mg4 In8]' _cell_volume [594.6893] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0509 0.0000 0.3506 1 La La1 4 0.1748 0.0000 0.0708 1 Mg Mg2 4 0.2395 0.5000 0.3245 1 In In3 4 0.0143 0.5000 0.8665 1 In In4 4 0.1339 0.5000 0.5844 1 ]
ALEX_PBE
agm003871023
Cd2CoBr
data_[Cd2Co1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2586] _cell_length_b [3.2586] _cell_length_c [7.5922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2CoBr] _chemical_formula_sum '[Cd2 Co1 Br1]' _cell_volume [80.6167] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.2031 1 Co Co1 1 0.5000 0.5000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001560459
ZnNiPtCl2
data_[Zn1Ni1Pt1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8641] _cell_length_b [4.8641] _cell_length_c [5.0038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnNiPtCl2] _chemical_formula_sum '[Zn1 Ni1 Pt1 Cl2]' _cell_volume [118.3867] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001061477
ZrAlP
data_[Zr6Al6P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5192] _cell_length_b [4.5192] _cell_length_c [20.2148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZrAlP] _chemical_formula_sum '[Zr6 Al6 P6]' _cell_volume [357.5331] _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 [ Zr Zr0 6 0.0000 0.0000 0.4142 1 Al Al1 6 0.0000 0.0000 0.1634 1 P P2 6 0.0000 0.0000 0.2811 1 ]
ALEX_PBE
agm005812805
Cd(HgPb)2
data_[Cd2Hg4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6781] _cell_length_b [3.6781] _cell_length_c [20.1614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cd(HgPb)2] _chemical_formula_sum '[Cd2 Hg4 Pb4]' _cell_volume [272.7564] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.4118 1 Pb Pb2 4 0.0000 0.0000 0.1915 1 ]
ALEX_PBE
agm003755408
Sm4SbOs
data_[Sm16Sb4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0487] _cell_length_b [13.6808] _cell_length_c [6.2860] _cell_angle_alpha [90.0000] _cell_angle_beta [114.7342] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sm4SbOs] _chemical_formula_sum '[Sm16 Sb4 Os4]' _cell_volume [706.7830] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.1111 0.1705 0.5695 1 Sm Sm1 8 0.2182 0.4309 0.8391 1 Sb Sb2 4 0.0000 0.3726 0.2500 1 Os Os3 4 0.0000 0.0003 0.2500 1 ]
ALEX_SCAN
agm001450048
SiTePdF2
data_[Si1Te1Pd1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1142] _cell_length_b [4.1142] _cell_length_c [5.3844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SiTePdF2] _chemical_formula_sum '[Si1 Te1 Pd1 F2]' _cell_volume [91.1412] _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 [ Si Si0 1 0.5000 0.5000 0.5000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001429087
TiCuAg2O
data_[Ti1Cu1Ag2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9935] _cell_length_b [4.9935] _cell_length_c [3.5619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiCuAg2O] _chemical_formula_sum '[Ti1 Cu1 Ag2 O1]' _cell_volume [88.8171] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005205264
PmTmSiPt
data_[Pm2Tm2Si2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1620] _cell_length_b [4.0226] _cell_length_c [10.8881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [PmTmSiPt] _chemical_formula_sum '[Pm2 Tm2 Si2 Pt2]' _cell_volume [182.2903] _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 0.0000 0.8558 1 Tm Tm1 2 0.5000 0.0000 0.1363 1 Si Si2 2 0.5000 0.0000 0.4290 1 Pt Pt3 2 0.0000 0.0000 0.5789 1 ]
ALEX_PBE
agm004563319
TmTl2(AgSe2)2
data_[Tm2Tl4Ag4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.4370] _cell_length_b [4.0949] _cell_length_c [8.0380] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6175] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TmTl2(AgSe2)2] _chemical_formula_sum '[Tm2 Tl4 Ag4 Se8]' _cell_volume [478.6092] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.1307 0.0000 0.5671 1 Ag Ag2 4 0.1791 0.5000 0.9820 1 Se Se3 4 0.0089 0.5000 0.7577 1 Se Se4 4 0.1956 0.0000 0.2029 1 ]
ALEX_PBE
agm002606547
CsSr3Ir
data_[Cs1Sr3Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.9079] _cell_length_b [5.9079] _cell_length_c [5.9079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsSr3Ir] _chemical_formula_sum '[Cs1 Sr3 Ir1]' _cell_volume [206.2033] _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 Sr Sr1 3 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002790871
Al2SiTe
data_[Al8Si4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9934] _cell_length_b [5.9934] _cell_length_c [11.9866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Al2SiTe] _chemical_formula_sum '[Al8 Si4 Te4]' _cell_volume [430.5668] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.2036 0.2500 0.6250 1 Si Si1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005155342
Na2USnS5
data_[Na8U4Sn4S20] 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 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.0393] _cell_length_b [16.5378] _cell_length_c [13.5700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Na2USnS5] _chemical_formula_sum '[Na8 U4 Sn4 S20]' _cell_volume [906.4877] _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 4 0.0000 0.0886 0.6654 1 Na Na1 4 0.0000 0.1320 0.3063 1 U U2 4 0.0000 0.2323 0.0340 1 Sn Sn3 4 0.0000 0.4614 0.4366 1 S S4 4 0.0000 0.0649 0.0491 1 S S5 4 0.0000 0.2663 0.6617 1 S S6 4 0.0000 0.2987 0.4058 1 S S7 4 0.0000 0.3829 0.9969 1 S S8 4 0.0000 0.4963 0.7680 1 ]
ALEX_PBE
agm003880101
Cd2RhBr
data_[Cd6Rh3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4948] _cell_length_b [3.4948] _cell_length_c [24.9768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cd2RhBr] _chemical_formula_sum '[Cd6 Rh3 Br3]' _cell_volume [264.1945] _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 0.2417 1 Rh Rh1 3 0.0000 0.0000 0.5000 1 Br Br2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm004838578
CaCe2TmAs4
data_[Ca1Ce2Tm1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1812] _cell_length_b [4.2018] _cell_length_c [7.2977] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6284] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaCe2TmAs4] _chemical_formula_sum '[Ca1 Ce2 Tm1 As4]' _cell_volume [207.4030] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Ce Ce1 1 0.0000 0.0000 0.5000 1 Ce Ce2 1 0.0000 0.5000 0.0000 1 Tm Tm3 1 0.5000 0.0000 0.0000 1 As As4 2 0.2453 0.0000 0.2414 1 As As5 2 0.2526 0.5000 0.7571 1 ]
ALEX_PBE
agm003793530
Ag2RuBr
data_[Ag4Ru2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9223] _cell_length_b [3.9223] _cell_length_c [9.7323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ag2RuBr] _chemical_formula_sum '[Ag4 Ru2 Br2]' _cell_volume [149.7297] _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 4 0.0000 0.5000 0.2500 1 Ru Ru1 2 0.0000 0.0000 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005489357
MgTc3
data_[Mg2Tc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.9288] _cell_length_b [4.9288] _cell_length_c [4.9288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [MgTc3] _chemical_formula_sum '[Mg2 Tc6]' _cell_volume [119.7328] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Tc Tc1 6 0.0000 0.2500 0.5000 1 ]
OQMD
677610
Ba6Ho2Al2Rh2O15
data_[Ba6Ho2Al2Rh2O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.9009] _cell_length_b [5.9009] _cell_length_c [14.4433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Ba6Ho2Al2Rh2O15] _chemical_formula_sum '[Ba6 Ho2 Al2 Rh2 O15]' _cell_volume [435.5513] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.1789 1 Ba Ba1 2 0.3333 0.6667 0.3564 1 Ba Ba2 1 0.6667 0.3333 0.0000 1 Ba Ba3 1 0.6667 0.3333 0.5000 1 Ho Ho4 2 0.6667 0.3333 0.2432 1 Al Al5 2 0.3333 0.6667 0.1020 1 Rh Rh6 2 0.0000 0.0000 0.4101 1 O O7 6 0.0089 0.5045 0.1422 1 O O8 6 0.3185 0.1592 0.3285 1 O O9 3 0.1563 0.8437 0.5000 1 ]
ALEX_PBE
agm004536781
Ca2As4IrRh3
data_[Ca2As4Ir1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 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 [4.2272] _cell_length_b [4.2272] _cell_length_c [10.2482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2As4IrRh3] _chemical_formula_sum '[Ca2 As4 Ir1 Rh3]' _cell_volume [183.1308] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.2448 1 As As1 2 0.0000 0.5000 0.6353 1 As As2 1 0.0000 0.0000 0.0000 1 As As3 1 0.5000 0.5000 0.0000 1 Ir Ir4 1 0.0000 0.0000 0.5000 1 Rh Rh5 2 0.0000 0.5000 0.8724 1 Rh Rh6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001447499
AlZnFe2Br
data_[Al1Zn1Fe2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7594] _cell_length_b [4.7594] _cell_length_c [4.6498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlZnFe2Br] _chemical_formula_sum '[Al1 Zn1 Fe2 Br1]' _cell_volume [105.3289] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Fe Fe2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-230611
MgBeNi
data_[Mg1Be1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.6325] _cell_length_b [3.6325] _cell_length_c [2.2737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MgBeNi] _chemical_formula_sum '[Mg1 Be1 Ni1]' _cell_volume [25.9813] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.6667 0.3333 0.5000 1 Be Be1 1 0.3333 0.6667 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001194687
Ce5Pu
data_[Ce10Pu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.6831] _cell_length_b [13.9420] _cell_length_c [4.7102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ce5Pu] _chemical_formula_sum '[Ce10 Pu2]' _cell_volume [307.5355] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1649 0.5000 1 Ce Ce1 4 0.0000 0.3349 0.0000 1 Ce Ce2 2 0.0000 0.5000 0.5000 1 Pu Pu3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002933224
Mn(ZnAu)2
data_[Mn2Zn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6004] _cell_length_b [3.6004] _cell_length_c [13.4081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mn(ZnAu)2] _chemical_formula_sum '[Mn2 Zn4 Au4]' _cell_volume [173.8091] _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 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.5000 0.2500 1 Au Au2 4 0.0000 0.0000 0.3985 1 ]
ALEX_PBE
agm004572577
Cs2Ag2SnBr6
data_[Cs4Ag4Sn2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.5394] _cell_length_b [8.2623] _cell_length_c [8.3008] _cell_angle_alpha [90.0000] _cell_angle_beta [119.4621] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Ag2SnBr6] _chemical_formula_sum '[Cs4 Ag4 Sn2 Br12]' _cell_volume [868.2215] _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 0.2340 0.5000 0.2026 1 Ag Ag1 4 0.0613 0.0000 0.2057 1 Sn Sn2 2 0.0000 0.5000 0.5000 1 Br Br3 8 0.0480 0.2572 0.7991 1 Br Br4 4 0.2327 0.5000 0.6461 1 ]
ALEX_PBE
agm002880854
AgRu2I
data_[Ag4Ru8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3622] _cell_length_b [7.3622] _cell_length_c [5.5757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AgRu2I] _chemical_formula_sum '[Ag4 Ru8 I4]' _cell_volume [302.2123] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.5000 1 Ru Ru1 8 0.2139 0.2500 0.1250 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002973041
Ba2GaCu2
data_[Ba4Ga2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.1063] _cell_length_b [8.1063] _cell_length_c [4.4022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba2GaCu2] _chemical_formula_sum '[Ba4 Ga2 Cu4]' _cell_volume [289.2798] _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 0.1888 0.6888 0.5000 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.1070 0.3930 0.0000 1 ]
ALEX_PBE
agm004226368
FeTc2Ru
data_[Fe2Tc4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3294] _cell_length_b [7.6482] _cell_length_c [2.6848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [FeTc2Ru] _chemical_formula_sum '[Fe2 Tc4 Ru2]' _cell_volume [109.4311] _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 [ Fe Fe0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.2500 0.2500 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 ]
OQMD
1671351
Dy2HfAl3Cu2Ni
data_[Dy4Hf2Al6Cu4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8956] _cell_length_b [12.0321] _cell_length_c [6.8627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Dy2HfAl3Cu2Ni] _chemical_formula_sum '[Dy4 Hf2 Al6 Cu4 Ni2]' _cell_volume [321.6697] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.2062 0.2071 1 Hf Hf1 2 0.0000 0.0000 0.5939 1 Al Al2 4 0.5000 0.1143 0.8766 1 Al Al3 2 0.5000 0.0000 0.2428 1 Cu Cu4 4 0.5000 0.1594 0.5034 1 Ni Ni5 2 0.0000 0.0000 0.9891 1 ]
ALEX_PBE
agm005919407
Sc3SbTe3
data_[Sc24Sb8Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4_132] _cell_length_a [11.7465] _cell_length_b [11.7465] _cell_length_c [11.7465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [214] _chemical_formula_structural [Sc3SbTe3] _chemical_formula_sum '[Sc24 Sb8 Te24]' _cell_volume [1620.7862] _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 [ Sc Sc0 24 0.1240 0.1250 0.8740 1 Sb Sb1 8 0.1250 0.1250 0.1250 1 Te Te2 24 0.1247 0.3750 0.3747 1 ]
MP
mp-1239420
CaTi2O5
data_[Ca4Ti8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8154] _cell_length_b [11.1004] _cell_length_c [11.5055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaTi2O5] _chemical_formula_sum '[Ca4 Ti8 O20]' _cell_volume [487.2900] _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 0.0985 0.2500 1 Ti Ti1 8 0.0000 0.2049 0.5969 1 O O2 8 0.0000 0.0544 0.6208 1 O O3 8 0.0000 0.2411 0.0757 1 O O4 4 0.0000 0.2855 0.7500 1 ]
ALEX_PBE
agm002575654
Rb3ZrMo
data_[Rb3Zr1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.8586] _cell_length_b [6.8586] _cell_length_c [6.8586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3ZrMo] _chemical_formula_sum '[Rb3 Zr1 Mo1]' _cell_volume [322.6355] _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 3 0.0000 0.0000 0.5000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002011920
Sr2AcPm
data_[Sr6Ac3Pm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8702] _cell_length_b [3.8702] _cell_length_c [42.2293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2AcPm] _chemical_formula_sum '[Sr6 Ac3 Pm3]' _cell_volume [547.7941] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 6 0.0000 0.0000 0.0861 1 Ac Ac1 3 -0.0000 -0.0000 0.5000 1 Pm Pm2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004989901
ZrNpSe2O
data_[Zr2Np2Se4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Np 1.3600 1.7500 1.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8212] _cell_length_b [3.8212] _cell_length_c [13.4721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ZrNpSe2O] _chemical_formula_sum '[Zr2 Np2 Se4 O2]' _cell_volume [196.7140] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.0844 1 Np Np1 2 0.0000 0.5000 0.5952 1 Se Se2 2 0.0000 0.5000 0.2965 1 Se Se3 2 0.0000 0.5000 0.8784 1 O O4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003470933
LiPm2Ga5
data_[Li2Pm4Ga10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [6.1879] _cell_length_b [6.1879] _cell_length_c [8.6632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LiPm2Ga5] _chemical_formula_sum '[Li2 Pm4 Ga10]' _cell_volume [331.7205] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.1728 1 Pm Pm1 4 0.0000 0.5000 0.2244 1 Ga Ga2 8 0.2310 0.2310 0.4751 1 Ga Ga3 2 0.0000 0.0000 0.7596 1 ]
ALEX_PBE
agm002787699
LaZr2Al
data_[La4Zr8Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.4168] _cell_length_b [4.4168] _cell_length_c [20.8164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LaZr2Al] _chemical_formula_sum '[La4 Zr8 Al4]' _cell_volume [406.0971] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Zr Zr1 8 0.2361 0.2500 0.6250 1 Al Al2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005610818
K3Co2F9
data_[K3Co2F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8205] _cell_length_b [5.8205] _cell_length_c [7.2806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K3Co2F9] _chemical_formula_sum '[K3 Co2 F9]' _cell_volume [213.6103] _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 2 0.3333 0.6667 0.8602 1 K K1 1 0.0000 0.0000 0.5000 1 Co Co2 2 0.3333 0.6667 0.3379 1 F F3 6 0.1777 0.3554 0.2015 1 F F4 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001131623
Nd2HRh
data_[Nd2H1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3571] _cell_length_b [3.3571] _cell_length_c [7.1679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd2HRh] _chemical_formula_sum '[Nd2 H1 Rh1]' _cell_volume [80.7834] _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 0.5000 0.5000 0.2465 1 H H1 1 0.0000 0.0000 0.0000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 ]
MP
mp-733717
Tl3SnSe4
data_[Tl12Sn4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.3689] _cell_length_b [8.4250] _cell_length_c [15.2931] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2308] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Tl3SnSe4] _chemical_formula_sum '[Tl12 Sn4 Se16]' _cell_volume [1064.3248] _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 [ Tl Tl0 4 0.0980 0.1735 0.3863 1 Tl Tl1 4 0.2664 0.6081 0.3633 1 Tl Tl2 4 0.4923 0.5255 0.8833 1 Sn Sn3 4 0.2979 0.5979 0.6241 1 Se Se4 4 0.0819 0.5701 0.7275 1 Se Se5 4 0.1952 0.6592 0.0247 1 Se Se6 4 0.3352 0.1419 0.0257 1 Se Se7 4 0.4367 0.1945 0.7820 1 ]
ALEX_PBE
agm003434509
Li2HfRh3
data_[Li2Hf1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3189] _cell_length_b [4.3189] _cell_length_c [5.3011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2HfRh3] _chemical_formula_sum '[Li2 Hf1 Rh3]' _cell_volume [85.6337] _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 0.3333 0.6667 0.6625 1 Hf Hf1 1 0.0000 0.0000 0.0000 1 Rh Rh2 2 0.3333 0.6667 0.1796 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004380656
BeHgIr2
data_[Be2Hg2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.7967] _cell_length_b [4.8933] _cell_length_c [8.8487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [BeHgIr2] _chemical_formula_sum '[Be2 Hg2 Ir4]' _cell_volume [121.0960] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.4769 1 Hg Hg1 2 0.0000 0.5000 0.7306 1 Ir Ir2 2 0.0000 0.0000 0.0154 1 Ir Ir3 2 0.0000 0.5000 0.2770 1 ]