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8.78k
OQMD
908149
ThMgB
data_[Th4Mg4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2905] _cell_length_b [6.2905] _cell_length_c [6.2905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThMgB] _chemical_formula_sum '[Th4 Mg4 B4]' _cell_volume [248.9199] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.2500 0.2500 0.7500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001048384
PaIrPb
data_[Pa6Ir6Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_222] _cell_length_a [6.7678] _cell_length_b [6.7678] _cell_length_c [11.7775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [180] _chemical_formula_structural [PaIrPb] _chemical_formula_sum '[Pa6 Ir6 Pb6]' _cell_volume [467.1709] _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 [ Pa Pa0 6 0.0000 0.5000 0.4558 1 Ir Ir1 6 0.2372 0.6186 0.6667 1 Pb Pb2 3 0.0000 0.0000 0.0000 1 Pb Pb3 3 0.0000 0.5000 0.1667 1 ]
ALEX_SCAN
agm002314116
ScIn5Os
data_[Sc1In5Os1] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5536] _cell_length_b [4.5536] _cell_length_c [7.2273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScIn5Os] _chemical_formula_sum '[Sc1 In5 Os1]' _cell_volume [149.8636] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.5000 0.2943 1 In In2 1 0.5000 0.5000 0.0000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004974286
KRb(GeBr3)2
data_[K4Rb4Ge8Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.6304] _cell_length_b [16.0573] _cell_length_c [10.3655] _cell_angle_alpha [90.0000] _cell_angle_beta [119.0991] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KRb(GeBr3)2] _chemical_formula_sum '[K4 Rb4 Ge8 Br24]' _cell_volume [1691.4466] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0828 0.2500 1 K K1 4 0.0000 0.2606 0.7500 1 Ge Ge2 8 0.1388 0.3940 0.1904 1 Br Br3 8 0.1162 0.0888 0.6379 1 Br Br4 8 0.1393 0.4439 0.9630 1 Br Br5 8 0.1572 0.2394 0.1452 1 ]
ALEX_PBE
agm004040807
CoRe2Te
data_[Co2Re4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0638] _cell_length_b [3.9293] _cell_length_c [10.8725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CoRe2Te] _chemical_formula_sum '[Co2 Re4 Te2]' _cell_volume [130.8915] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.5000 1 Re Re1 4 0.0000 0.5000 0.2959 1 Te Te2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001179339
SmMg4Zr
data_[Sm4Mg16Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3794] _cell_length_b [8.3794] _cell_length_c [8.3794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmMg4Zr] _chemical_formula_sum '[Sm4 Mg16 Zr4]' _cell_volume [588.3536] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.2500 1 Mg Mg1 16 0.1258 0.1258 0.6258 1 Zr Zr2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003964586
TaMoOs2
data_[Ta2Mo2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6722] _cell_length_b [7.6807] _cell_length_c [2.8738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TaMoOs2] _chemical_formula_sum '[Ta2 Mo2 Os4]' _cell_volume [125.1994] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.5000 0.0000 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.5000 1 ]
MP
mp-16383
Na3Cr2(AsO4)3
data_[Na24Cr16As24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.3787] _cell_length_b [12.3787] _cell_length_c [12.3787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Na3Cr2(AsO4)3] _chemical_formula_sum '[Na24 Cr16 As24 O96]' _cell_volume [1896.8239] _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 [ Na Na0 24 0.0000 0.2500 0.1250 1 Cr Cr1 16 0.0000 0.0000 0.0000 1 As As2 24 0.0000 0.2500 0.3750 1 O O3 96 0.0379 0.0482 0.6521 1 ]
ALEX_PBE
agm005945240
Mn(Al4Cu)2
data_[Mn2Al16Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0878] _cell_length_b [3.8736] _cell_length_c [6.2119] _cell_angle_alpha [90.0000] _cell_angle_beta [106.2995] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn(Al4Cu)2] _chemical_formula_sum '[Mn2 Al16 Cu4]' _cell_volume [325.3659] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.5000 1 Al Al1 4 0.0437 0.0000 0.2337 1 Al Al2 4 0.0973 0.5000 0.9484 1 Al Al3 4 0.1419 0.0000 0.6922 1 Al Al4 4 0.1800 0.5000 0.4148 1 Cu Cu5 4 0.2202 0.0000 0.1376 1 ]
ALEX_PBE
agm004795370
BaPr(CdAu2)2
data_[Ba3Pr3Cd6Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8952] _cell_length_b [4.8952] _cell_length_c [29.7111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaPr(CdAu2)2] _chemical_formula_sum '[Ba3 Pr3 Cd6 Au12]' _cell_volume [616.5741] _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 0.0000 1 Pr Pr1 3 -0.0000 -0.0000 0.5000 1 Cd Cd2 6 0.0000 0.0000 0.2402 1 Au Au3 6 0.0000 0.0000 0.1176 1 Au Au4 6 0.0000 0.0000 0.3977 1 ]
ALEX_PBE
agm003611585
ThSbI
data_[Th2Sb2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.5025] _cell_length_b [4.5025] _cell_length_c [13.2589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ThSbI] _chemical_formula_sum '[Th2 Sb2 I2]' _cell_volume [268.7958] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.5000 0.6379 1 Sb Sb1 2 0.0000 0.5000 0.3879 1 I I2 2 0.0000 0.5000 0.8587 1 ]
ALEX_PBE
agm002044965
FeTeC
data_[Fe4Te4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.6840] _cell_length_b [2.9806] _cell_length_c [9.2360] _cell_angle_alpha [90.0000] _cell_angle_beta [92.8949] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [FeTeC] _chemical_formula_sum '[Fe4 Te4 C4]' _cell_volume [211.2597] _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 [ Fe Fe0 2 0.1955 0.0000 0.8177 1 Fe Fe1 2 0.2615 0.5000 0.6128 1 Te Te2 2 0.2039 0.0000 0.0838 1 Te Te3 2 0.4599 0.0000 0.4318 1 C C4 2 0.0716 0.5000 0.7435 1 C C5 2 0.3893 0.0000 0.7089 1 ]
ALEX_PBE
agm005920147
PaAl3Pt4
data_[Pa3Al9Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2868] _cell_length_b [4.2868] _cell_length_c [25.6067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaAl3Pt4] _chemical_formula_sum '[Pa3 Al9 Pt12]' _cell_volume [407.5176] _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 [ Pa Pa0 3 0.0000 0.0000 0.0000 1 Al Al1 6 0.0000 0.0000 0.2411 1 Al Al2 3 -0.0000 -0.0000 0.5000 1 Pt Pt3 6 0.0000 0.0000 0.1342 1 Pt Pt4 6 0.0000 0.0000 0.3975 1 ]
ALEX_PBE
agm003544221
Cd3PtAu3
data_[Cd12Pt4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.6121] _cell_length_b [12.9878] _cell_length_c [8.0495] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3634] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd3PtAu3] _chemical_formula_sum '[Cd12 Pt4 Au12]' _cell_volume [581.8777] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 8 0.1234 0.3136 0.7208 1 Cd Cd1 4 0.2480 0.0000 0.9615 1 Pt Pt2 4 0.1433 0.0000 0.2863 1 Au Au3 4 0.0000 0.1530 0.5000 1 Au Au4 4 0.0000 0.2015 0.0000 1 Au Au5 4 0.1514 0.5000 0.3637 1 ]
ALEX_PBE
agm005158363
K2LiMgH5
data_[K8Li4Mg4H20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.4941] _cell_length_b [14.9714] _cell_length_c [10.4212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [K2LiMgH5] _chemical_formula_sum '[K8 Li4 Mg4 H20]' _cell_volume [545.1466] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.3763 0.8136 1 K K1 4 0.0000 0.3795 0.1850 1 Li Li2 4 0.0000 0.2765 0.5129 1 Mg Mg3 4 0.0000 0.0783 0.9715 1 H H4 4 0.0000 0.0121 0.8162 1 H H5 4 0.0000 0.1565 0.5060 1 H H6 4 0.0000 0.1761 0.1141 1 H H7 4 0.0000 0.1889 0.8761 1 H H8 4 0.0000 0.4514 0.5285 1 ]
ALEX_PBE
agm005500426
TcBr7
data_[Tc4Br28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.4079] _cell_length_b [9.4079] _cell_length_c [9.4079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TcBr7] _chemical_formula_sum '[Tc4 Br28]' _cell_volume [832.6803] _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 Br Br1 24 0.0000 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
MP
mp-763338
V3O5F
data_[V12O20F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9635] _cell_length_b [6.3945] _cell_length_c [7.2742] _cell_angle_alpha [90.0000] _cell_angle_beta [112.4844] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V3O5F] _chemical_formula_sum '[V12 O20 F4]' _cell_volume [385.2393] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.1542 0.0000 0.6844 1 V V1 4 0.1716 0.0000 0.1575 1 V V2 2 0.0000 0.5000 0.0000 1 V V3 2 0.0000 0.5000 0.5000 1 O O4 8 0.1680 0.3016 0.1715 1 O O5 4 0.0000 0.1927 0.5000 1 O O6 4 0.0641 0.0000 0.8689 1 O O7 4 0.1006 0.5000 0.8041 1 F F8 4 0.2377 0.5000 0.5336 1 ]
OQMD
1549821
Ca3MgH6
data_[Ca12Mg4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0119] _cell_length_b [8.0119] _cell_length_c [8.0119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca3MgH6] _chemical_formula_sum '[Ca12 Mg4 H24]' _cell_volume [514.2906] _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 0.2500 0.2500 0.2500 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 H H3 24 0.0000 0.0000 0.2357 1 ]
ALEX_PBE
agm003992999
LaMoCl2
data_[La4Mo4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3173] _cell_length_b [7.3173] _cell_length_c [7.3173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaMoCl2] _chemical_formula_sum '[La4 Mo4 Cl8]' _cell_volume [391.7922] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 Cl Cl3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003940900
Sr2CuW
data_[Sr4Cu2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3322] _cell_length_b [5.3957] _cell_length_c [11.6299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Sr2CuW] _chemical_formula_sum '[Sr4 Cu2 W2]' _cell_volume [209.1008] _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 0.9706 1 Sr Sr1 2 0.0000 0.5000 0.7651 1 Cu Cu2 2 0.0000 0.5000 0.2118 1 W W3 2 0.0000 0.0000 0.5526 1 ]
ALEX_PBE
agm003947466
ScRuPb
data_[Sc1Ru1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.6502] _cell_length_b [4.6502] _cell_length_c [3.2296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ScRuPb] _chemical_formula_sum '[Sc1 Ru1 Pb1]' _cell_volume [60.4814] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.3333 0.6667 0.5000 1 Ru Ru1 1 0.6667 0.3333 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004128409
OsRu3
data_[Os2Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8611] _cell_length_b [2.6750] _cell_length_c [4.6294] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0620] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [OsRu3] _chemical_formula_sum '[Os2 Ru6]' _cell_volume [108.0450] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 4 0.2495 0.5000 0.2498 1 Os Os1 2 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002980461
Ge2Se2Br
data_[Ge4Se4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.3493] _cell_length_b [8.3493] _cell_length_c [3.7747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ge2Se2Br] _chemical_formula_sum '[Ge4 Se4 Br2]' _cell_volume [263.1364] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 4 0.2403 0.2597 0.0000 1 Se Se1 4 0.1214 0.6214 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006187168
CsSm4
data_[Cs1Sm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7948] _cell_length_b [5.7948] _cell_length_c [5.7948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsSm4] _chemical_formula_sum '[Cs1 Sm4]' _cell_volume [194.5909] _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 Sm Sm1 3 0.0000 0.0000 0.5000 1 Sm Sm2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003970570
In2ReP
data_[In2Re1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4747] _cell_length_b [4.4714] _cell_length_c [4.7471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [In2ReP] _chemical_formula_sum '[In2 Re1 P1]' _cell_volume [73.7552] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.5000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Re Re2 1 0.0000 0.0000 0.5000 1 P P3 1 0.5000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003852252
Sr2SiPt
data_[Sr2Si1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5191] _cell_length_b [3.5191] _cell_length_c [8.0453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2SiPt] _chemical_formula_sum '[Sr2 Si1 Pt1]' _cell_volume [99.6354] _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 0.5000 0.5000 0.2324 1 Si Si1 1 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004515186
Er2MnSi3Pt4
data_[Er2Mn1Si3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 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 [4.1154] _cell_length_b [4.1154] _cell_length_c [10.2934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Er2MnSi3Pt4] _chemical_formula_sum '[Er2 Mn1 Si3 Pt4]' _cell_volume [174.3333] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.5000 0.2489 1 Mn Mn1 1 0.5000 0.5000 0.0000 1 Si Si2 2 0.0000 0.5000 0.6339 1 Si Si3 1 0.0000 0.0000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.8601 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003882850
Be2AgP
data_[Be4Ag2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1100] _cell_length_b [3.1531] _cell_length_c [10.8884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Be2AgP] _chemical_formula_sum '[Be4 Ag2 P2]' _cell_volume [106.7732] _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 0.0068 1 Be Be1 2 0.0000 0.5000 0.6673 1 Ag Ag2 2 0.0000 0.5000 0.3003 1 P P3 2 0.0000 0.0000 0.5257 1 ]
OQMD
1525255
CeY2Sn4Pb3
data_[Ce2Y4Sn8Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5286] _cell_length_b [26.9535] _cell_length_c [4.5543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CeY2Sn4Pb3] _chemical_formula_sum '[Ce2 Y4 Sn8 Pb6]' _cell_volume [555.9062] _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 2 0.0000 0.0000 0.5000 1 Y Y1 4 0.0000 0.3115 0.0000 1 Sn Sn2 4 0.0000 0.0986 0.0000 1 Sn Sn3 4 0.0000 0.4010 0.5000 1 Pb Pb4 4 0.0000 0.2092 0.5000 1 Pb Pb5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005886277
Ce4CN2
data_[Ce16C4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5260] _cell_length_b [11.8303] _cell_length_c [11.7361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ce4CN2] _chemical_formula_sum '[Ce16 C4 N8]' _cell_volume [489.5466] _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 [ Ce Ce0 8 0.0000 0.2793 0.6272 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 Ce Ce2 4 0.0000 0.4458 0.2500 1 C C3 4 0.0000 0.0902 0.2500 1 N N4 8 0.0000 0.3558 0.0572 1 ]
ALEX_PBE
agm002309556
ErSn3Rh
data_[Er1Sn3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.6858] _cell_length_b [4.5478] _cell_length_c [6.0245] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7198] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [ErSn3Rh] _chemical_formula_sum '[Er1 Sn3 Rh1]' _cell_volume [120.0796] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.9496 0.5000 0.8947 1 Sn Sn1 1 0.2359 0.5000 0.4761 1 Sn Sn2 1 0.4683 0.0000 0.9526 1 Sn Sn3 1 0.7587 0.0000 0.5135 1 Rh Rh4 1 0.6286 0.5000 0.2451 1 ]
ALEX_PBE
agm001662296
CsCdHBr2
data_[Cs1Cd1H1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9780] _cell_length_b [5.9780] _cell_length_c [3.9795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCdHBr2] _chemical_formula_sum '[Cs1 Cd1 H1 Br2]' _cell_volume [142.2165] _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 0.5000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 H H2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002952312
Ag2Bi2I
data_[Ag4Bi4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.7945] _cell_length_b [8.7945] _cell_length_c [3.5914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ag2Bi2I] _chemical_formula_sum '[Ag4 Bi4 I2]' _cell_volume [277.7700] _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 0.1612 0.3388 0.0000 1 Bi Bi1 4 0.1287 0.6287 0.5000 1 I I2 2 0.0000 0.0000 0.0000 1 ]
OQMD
538944
TbTmW2
data_[Tb4Tm4W8] 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 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9595] _cell_length_b [6.9595] _cell_length_c [6.9595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbTmW2] _chemical_formula_sum '[Tb4 Tm4 W8]' _cell_volume [337.0847] _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 Tm Tm1 4 0.0000 0.0000 0.0000 1 W W2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1672240
Ho3Mg3ZnCdAg
data_[Ho3Mg3Zn1Cd1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [7.7053] _cell_length_b [7.7053] _cell_length_c [4.1342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [174] _chemical_formula_structural [Ho3Mg3ZnCdAg] _chemical_formula_sum '[Ho3 Mg3 Zn1 Cd1 Ag1]' _cell_volume [212.5741] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.4177 0.0135 0.0000 1 Mg Mg1 3 0.2474 0.2463 0.5000 1 Zn Zn2 1 0.6667 0.3333 0.5000 1 Cd Cd3 1 0.3333 0.6667 0.5000 1 Ag Ag4 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001767720
BeCS2Cl
data_[Be1C1S2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0010] _cell_length_b [4.0010] _cell_length_c [4.3313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeCS2Cl] _chemical_formula_sum '[Be1 C1 S2 Cl1]' _cell_volume [69.3356] _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 0.5000 1 C C1 1 0.5000 0.5000 0.0000 1 S S2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001129002
TmPaSn2
data_[Tm1Pa1Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3660] _cell_length_b [3.3660] _cell_length_c [8.9818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmPaSn2] _chemical_formula_sum '[Tm1 Pa1 Sn2]' _cell_volume [101.7610] _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 0.5000 0.5000 0.5000 1 Pa Pa1 1 0.5000 0.5000 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.2539 1 ]
ALEX_PBE
agm004788681
LaHo(AgTe2)2
data_[La2Ho2Ag4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [7.5899] _cell_length_b [7.7123] _cell_length_c [8.6649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [23] _chemical_formula_structural [LaHo(AgTe2)2] _chemical_formula_sum '[La2 Ho2 Ag4 Te8]' _cell_volume [507.1992] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Ho Ho1 2 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.5000 0.1622 1 Te Te3 8 0.2280 0.2368 0.3169 1 ]
ALEX_PBE
agm002818425
CoIrPb2
data_[Co4Ir4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0571] _cell_length_b [6.0571] _cell_length_c [11.9740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CoIrPb2] _chemical_formula_sum '[Co4 Ir4 Pb8]' _cell_volume [439.3026] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.5000 1 Ir Ir1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2364 0.2500 0.6250 1 ]
ALEX_PBE
agm003528976
Pa2SnRh8
data_[Pa4Sn2Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4944] _cell_length_b [6.1097] _cell_length_c [13.8599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pa2SnRh8] _chemical_formula_sum '[Pa4 Sn2 Rh16]' _cell_volume [380.5899] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.5000 0.1834 1 Sn Sn1 2 0.0000 0.5000 0.5000 1 Rh Rh2 8 0.0000 0.2270 0.6420 1 Rh Rh3 4 0.0000 0.0000 0.1796 1 Rh Rh4 4 0.0000 0.2673 0.0000 1 ]
OQMD
1402513
RbEuPSe4
data_[Rb2Eu2P2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Eu 1.2000 1.8500 1.1985 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.8631] _cell_length_b [7.0097] _cell_length_c [9.4918] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2601] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbEuPSe4] _chemical_formula_sum '[Rb2 Eu2 P2 Se8]' _cell_volume [436.0726] _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 0.2682 0.2500 0.5663 1 Eu Eu1 2 0.2308 0.2500 0.0466 1 P P2 2 0.2025 0.7500 0.8173 1 Se Se3 4 0.0049 0.5020 0.2249 1 Se Se4 2 0.3781 0.7500 0.0549 1 Se Se5 2 0.4027 0.7500 0.6722 1 ]
ALEX_PBE
agm005106517
Ce2NdSi
data_[Ce6Nd3Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8192] _cell_length_b [3.8192] _cell_length_c [28.6099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ce2NdSi] _chemical_formula_sum '[Ce6 Nd3 Si3]' _cell_volume [361.4060] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0643 1 Ce Ce1 3 0.0000 0.0000 0.2689 1 Nd Nd2 3 0.0000 0.0000 0.5003 1 Si Si3 3 0.0000 0.0000 0.6665 1 ]
ALEX_PBE
agm004195636
KYCo2
data_[K4Y4Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7832] _cell_length_b [6.7832] _cell_length_c [6.7832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KYCo2] _chemical_formula_sum '[K4 Y4 Co8]' _cell_volume [312.1126] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.0000 0.0000 0.0000 1 Co Co3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004350752
K2InCu
data_[K4In2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.4662] _cell_length_b [5.5073] _cell_length_c [12.4202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [K2InCu] _chemical_formula_sum '[K4 In2 Cu2]' _cell_volume [305.4992] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0962 1 K K1 2 0.5000 0.0000 0.3941 1 In In2 2 0.5000 0.0000 0.6982 1 Cu Cu3 2 0.0000 0.0000 0.8035 1 ]
ALEX_PBE
agm003715034
ScAgTe3
data_[Sc2Ag2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.7403] _cell_length_b [4.1229] _cell_length_c [9.4303] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8008] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ScAgTe3] _chemical_formula_sum '[Sc2 Ag2 Te6]' _cell_volume [298.1594] _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 [ Sc Sc0 2 0.1088 0.2500 0.7079 1 Ag Ag1 2 0.3087 0.7500 0.2376 1 Te Te2 2 0.1572 0.2500 0.4013 1 Te Te3 2 0.1622 0.7500 0.9473 1 Te Te4 2 0.4013 0.7500 0.7460 1 ]
MP
mp-1207066
La(AgGe)2
data_[La2Ag4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3979] _cell_length_b [4.3979] _cell_length_c [11.0595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La(AgGe)2] _chemical_formula_sum '[La2 Ag4 Ge4]' _cell_volume [213.9081] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3878 1 ]
OQMD
1038581
HoTeAuO
data_[Ho4Te4Au4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.8068] _cell_length_b [6.2905] _cell_length_c [6.2454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5326] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [HoTeAuO] _chemical_formula_sum '[Ho4 Te4 Au4 O4]' _cell_volume [306.6890] _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 [ Ho Ho0 4 0.4058 0.5190 0.7512 1 Te Te1 4 0.1913 0.0677 0.7961 1 Au Au2 4 0.0925 0.7047 0.9932 1 O O3 4 0.4947 0.7402 0.0041 1 ]
ALEX_PBE
agm005839937
In2AgF7
data_[In6Ag3F21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8749] _cell_length_b [3.8749] _cell_length_c [32.3116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [In2AgF7] _chemical_formula_sum '[In6 Ag3 F21]' _cell_volume [420.1620] _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 [ In In0 6 0.0000 0.0000 0.0648 1 Ag Ag1 3 -0.0000 -0.0000 0.5000 1 F F2 6 0.0000 0.0000 0.1292 1 F F3 6 0.0000 0.0000 0.2835 1 F F4 6 0.0000 0.0000 0.4133 1 F F5 3 0.0000 0.0000 0.0000 1 ]
OQMD
716516
Li2TiGe
data_[Li8Ti4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1694] _cell_length_b [6.1694] _cell_length_c [6.1694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li2TiGe] _chemical_formula_sum '[Li8 Ti4 Ge4]' _cell_volume [234.8171] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Li Li1 4 0.2500 0.2500 0.2500 1 Ti Ti2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1472172
La3Bi7
data_[La6Bi14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.8356] _cell_length_b [26.9132] _cell_length_c [4.8385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La3Bi7] _chemical_formula_sum '[La6 Bi14]' _cell_volume [629.6939] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1857 0.0000 1 La La1 2 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.0965 0.5000 1 Bi Bi3 4 0.0000 0.2951 0.5000 1 Bi Bi4 4 0.0000 0.4047 0.0000 1 Bi Bi5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001625456
KCaIn2Rh
data_[K1Ca1In2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2899] _cell_length_b [5.2899] _cell_length_c [5.3914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCaIn2Rh] _chemical_formula_sum '[K1 Ca1 In2 Rh1]' _cell_volume [150.8708] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Ca Ca1 1 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002631688
Cs2AgI
data_[Cs8Ag4I4] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.8658] _cell_length_b [8.8658] _cell_length_c [8.8658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2AgI] _chemical_formula_sum '[Cs8 Ag4 I4]' _cell_volume [696.8845] _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 Ag Ag1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002611136
ReHgTe3
data_[Re1Hg1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2235] _cell_length_b [5.2235] _cell_length_c [5.2235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ReHgTe3] _chemical_formula_sum '[Re1 Hg1 Te3]' _cell_volume [142.5198] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 Te Te2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002306353
DyCuP
data_[Dy4Cu4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6304] _cell_length_b [3.8732] _cell_length_c [8.0684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [DyCuP] _chemical_formula_sum '[Dy4 Cu4 P4]' _cell_volume [207.2056] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0198 0.7500 0.6866 1 Cu Cu1 4 0.1443 0.7500 0.0562 1 P P2 4 0.2237 0.2500 0.9013 1 ]
ALEX_PBE
agm002891272
TlCd2Si
data_[Tl4Cd8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.1412] _cell_length_b [5.1412] _cell_length_c [16.9785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TlCd2Si] _chemical_formula_sum '[Tl4 Cd8 Si4]' _cell_volume [448.7677] _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 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.1620 0.2500 0.6250 1 Si Si2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1462596
KGaB4
data_[K1Ga1B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.0787] _cell_length_b [3.0787] _cell_length_c [8.3235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [KGaB4] _chemical_formula_sum '[K1 Ga1 B4]' _cell_volume [68.3213] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 B B2 4 0.3333 0.6667 0.2999 1 ]
ALEX_PBE
agm001121988
HoHf2Ru
data_[Ho1Hf2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hf 1.3000 1.5500 0.8500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2764] _cell_length_b [3.2764] _cell_length_c [7.9365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoHf2Ru] _chemical_formula_sum '[Ho1 Hf2 Ru1]' _cell_volume [85.1955] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.5000 0.5000 0.5000 1 Hf Hf1 2 0.0000 0.0000 0.1996 1 Ru Ru2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004845439
LaEr2ThP4
data_[La1Er2Th1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0466] _cell_length_b [4.0937] _cell_length_c [7.0960] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5148] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaEr2ThP4] _chemical_formula_sum '[La1 Er2 Th1 P4]' _cell_volume [192.9332] _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 0.0000 1 Er Er1 1 0.0000 0.0000 0.0000 1 Er Er2 1 0.0000 0.5000 0.5000 1 Th Th3 1 0.5000 0.0000 0.5000 1 P P4 2 0.2367 0.0000 0.7410 1 P P5 2 0.2388 0.5000 0.2501 1 ]
ALEX_PBE
agm004885238
CsZn2SbBr8
data_[Cs3Zn6Sb3Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.8738] _cell_length_b [6.8738] _cell_length_c [32.6878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CsZn2SbBr8] _chemical_formula_sum '[Cs3 Zn6 Sb3 Br24]' _cell_volume [1337.5329] _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 [ Cs Cs0 3 0.0000 -0.0000 0.5000 1 Zn Zn1 6 0.0000 0.0000 0.2574 1 Sb Sb2 3 -0.0000 0.0000 0.0000 1 Br Br3 18 0.0047 0.3276 0.6153 1 Br Br4 6 0.0000 0.0000 0.1851 1 ]
OQMD
954804
CsCaV
data_[Cs4Ca4V4] 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 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.7160] _cell_length_b [8.7160] _cell_length_c [8.7160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsCaV] _chemical_formula_sum '[Cs4 Ca4 V4]' _cell_volume [662.1487] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.2500 0.2500 0.7500 1 V V2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001923661
CeSmGdLu
data_[Ce4Sm4Gd4Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9903] _cell_length_b [7.9903] _cell_length_c [7.9903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeSmGdLu] _chemical_formula_sum '[Ce4 Sm4 Gd4 Lu4]' _cell_volume [510.1428] _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 [ Ce Ce0 4 0.2500 0.2500 0.7500 1 Sm Sm1 4 0.2500 0.2500 0.2500 1 Gd Gd2 4 0.0000 0.0000 0.0000 1 Lu Lu3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005854067
Tb(PmY2)2
data_[Tb2Pm4Y8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.9335] _cell_length_b [3.5731] _cell_length_c [8.8213] _cell_angle_alpha [90.0000] _cell_angle_beta [119.9728] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb(PmY2)2] _chemical_formula_sum '[Tb2 Pm4 Y8]' _cell_volume [462.3527] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0694 0.0000 0.4301 1 Y Y2 4 0.1444 0.5000 0.8432 1 Y Y3 4 0.2048 0.5000 0.2926 1 ]
ALEX_PBE
agm005113403
Ba2HgH
data_[Ba6Hg3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3644] _cell_length_b [4.3644] _cell_length_c [24.5206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ba2HgH] _chemical_formula_sum '[Ba6 Hg3 H3]' _cell_volume [404.4861] _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 0.0697 1 Ba Ba1 3 0.0000 0.0000 0.2645 1 Hg Hg2 3 0.0000 0.0000 0.4982 1 H H3 3 0.0000 0.0000 0.6676 1 ]
ALEX_PBE
agm001420347
YZnGa2Pd
data_[Y1Zn1Ga2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5758] _cell_length_b [4.5758] _cell_length_c [5.4311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YZnGa2Pd] _chemical_formula_sum '[Y1 Zn1 Ga2 Pd1]' _cell_volume [113.7156] _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 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001259233
BaPrGe
data_[Ba1Pr1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.0410] _cell_length_b [5.0410] _cell_length_c [5.0228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BaPrGe] _chemical_formula_sum '[Ba1 Pr1 Ge1]' _cell_volume [110.5385] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.3333 0.6667 0.3125 1 Pr Pr1 1 0.0000 0.0000 0.7942 1 Ge Ge2 1 0.6667 0.3333 0.8934 1 ]
ALEX_PBE
agm001308834
LiScSnRu
data_[Li4Sc4Sn4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4782] _cell_length_b [6.4782] _cell_length_c [6.4782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiScSnRu] _chemical_formula_sum '[Li4 Sc4 Sn4 Ru4]' _cell_volume [271.8698] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006147191
BC
data_[B10C10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.0172] _cell_length_b [2.6500] _cell_length_c [6.1601] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7575] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [BC] _chemical_formula_sum '[B10 C10]' _cell_volume [128.1300] _cell_formula_units_Z [10] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 2 0.1622 0.5000 0.4218 1 B B1 2 0.2632 0.5000 0.9002 1 B B2 2 0.2920 0.5000 0.1916 1 B B3 2 0.4248 0.0000 0.3406 1 B B4 2 0.4829 0.5000 0.0415 1 C C5 2 0.0729 0.5000 0.1592 1 C C6 2 0.1789 0.0000 0.7865 1 C C7 2 0.2229 0.0000 0.5551 1 C C8 2 0.4181 0.0000 0.6107 1 C C9 2 0.4820 0.5000 0.7428 1 ]
ALEX_SCAN
agm004302087
InP2Pb
data_[In3P6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.3623] _cell_length_b [3.3623] _cell_length_c [26.6308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [InP2Pb] _chemical_formula_sum '[In3 P6 Pb3]' _cell_volume [260.7294] _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 [ In In0 3 0.0000 0.0000 0.2625 1 P P1 3 0.0000 0.0000 0.0164 1 P P2 3 0.0000 0.0000 0.7294 1 Pb Pb3 3 0.0000 0.0000 0.4916 1 ]
ALEX_PBE
agm005881613
Ho2HC2
data_[Ho8H4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.0091] _cell_length_b [4.2914] _cell_length_c [6.2309] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7717] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ho2HC2] _chemical_formula_sum '[Ho8 H4 C8]' _cell_volume [304.0342] _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 [ Ho Ho0 8 0.1364 0.3158 0.6059 1 H H1 4 0.0000 0.4470 0.2500 1 C C2 8 0.2182 0.1242 0.0129 1 ]
ALEX_PBE
agm002700366
Mn2CuI
data_[Mn8Cu4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0382] _cell_length_b [6.0382] _cell_length_c [6.0382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn2CuI] _chemical_formula_sum '[Mn8 Cu4 I4]' _cell_volume [220.1492] _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 [ Mn Mn0 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001071132
Ga2IrPt4
data_[Ga4Ir2Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8280] _cell_length_b [4.8280] _cell_length_c [12.6877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ga2IrPt4] _chemical_formula_sum '[Ga4 Ir2 Pt8]' _cell_volume [295.7438] _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 [ Ga Ga0 4 0.0000 0.0000 0.3941 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.2090 1 Pt Pt3 4 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003829227
Ta2RhAu
data_[Ta4Rh2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9500] _cell_length_b [3.9500] _cell_length_c [8.3155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Ta2RhAu] _chemical_formula_sum '[Ta4 Rh2 Au2]' _cell_volume [129.7443] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.0000 1 Ta Ta1 2 0.0000 0.5000 0.2500 1 Rh Rh2 2 0.0000 0.5000 0.7500 1 Au Au3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005454142
HgTe4Ru
data_[Hg4Te16Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9461] _cell_length_b [8.9461] _cell_length_c [8.9461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HgTe4Ru] _chemical_formula_sum '[Hg4 Te16 Ru4]' _cell_volume [715.9862] _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 0.0000 0.5000 1 Te Te1 16 0.1247 0.3753 0.6247 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002338621
GdErAu2
data_[Gd4Er4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0758] _cell_length_b [7.0758] _cell_length_c [7.0758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdErAu2] _chemical_formula_sum '[Gd4 Er4 Au8]' _cell_volume [354.2619] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Er Er1 4 0.0000 0.0000 0.5000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003022371
Ti2As2Au
data_[Ti4As4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.1849] _cell_length_b [7.1849] _cell_length_c [3.3031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti2As2Au] _chemical_formula_sum '[Ti4 As4 Au2]' _cell_volume [170.5145] _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 0.1448 0.6448 0.5000 1 As As1 4 0.1484 0.3516 0.0000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
OQMD
438417
Er2PaPt
data_[Er8Pa4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pa 1.5000 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1402] _cell_length_b [7.1402] _cell_length_c [7.1402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Er2PaPt] _chemical_formula_sum '[Er8 Pa4 Pt4]' _cell_volume [364.0262] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003440076
Mg2GaCo3
data_[Mg4Ga2Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9373] _cell_length_b [4.9373] _cell_length_c [7.9247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Mg2GaCo3] _chemical_formula_sum '[Mg4 Ga2 Co6]' _cell_volume [167.2970] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.3333 0.6667 0.9319 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Co Co2 6 0.1734 0.3467 0.2500 1 ]
ALEX_PBE
agm003600746
YScAu
data_[Y6Sc6Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8335] _cell_length_b [4.8335] _cell_length_c [23.7291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YScAu] _chemical_formula_sum '[Y6 Sc6 Au6]' _cell_volume [480.1070] _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 [ Y Y0 6 0.0000 0.0000 0.1213 1 Sc Sc1 6 0.0000 0.0000 0.3714 1 Au Au2 6 0.0000 0.0000 0.2540 1 ]
ALEX_PBE
agm006186311
MoPb4
data_[Mo1Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4458] _cell_length_b [5.4458] _cell_length_c [5.4458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MoPb4] _chemical_formula_sum '[Mo1 Pb4]' _cell_volume [161.5048] _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 [ Mo Mo0 1 0.0000 0.0000 0.0000 1 Pb Pb1 3 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004701199
Tb3Ce3HoTe8
data_[Tb9Ce9Ho3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7964] _cell_length_b [8.7964] _cell_length_c [21.8275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb3Ce3HoTe8] _chemical_formula_sum '[Tb9 Ce9 Ho3 Te24]' _cell_volume [1462.6643] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 9 0.0000 0.5000 0.0000 1 Ce Ce1 9 0.0000 0.5000 0.5000 1 Ho Ho2 3 -0.0000 -0.0000 0.0000 1 Te Te3 18 0.0054 0.5027 0.2519 1 Te Te4 6 0.0000 0.0000 0.2531 1 ]
ALEX_SCAN
agm002146032
La2ZnCu2
data_[La4Zn2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4662] _cell_length_b [7.4662] _cell_length_c [3.9342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2ZnCu2] _chemical_formula_sum '[La4 Zn2 Cu4]' _cell_volume [219.3093] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1808 0.6808 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.1178 0.3822 0.0000 1 ]
ALEX_PBE
agm001215348
Hf2MnFe
data_[Hf2Mn1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4511] _cell_length_b [4.4511] _cell_length_c [3.1390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2MnFe] _chemical_formula_sum '[Hf2 Mn1 Fe1]' _cell_volume [62.1908] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.5000 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Fe Fe2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002029299
VCuAg
data_[V2Cu2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.7359] _cell_length_b [5.2684] _cell_length_c [6.3950] _cell_angle_alpha [100.5531] _cell_angle_beta [90.8642] _cell_angle_gamma [101.0665] _symmetry_Int_Tables_number [1] _chemical_formula_structural [VCuAg] _chemical_formula_sum '[V2 Cu2 Ag2]' _cell_volume [88.8133] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.2519 0.0131 0.0135 1 V V1 1 0.5184 0.8143 0.2318 1 Cu Cu2 1 0.2586 0.1482 0.6273 1 Cu Cu3 1 0.9182 0.4555 0.9365 1 Ag Ag4 1 0.5710 0.7078 0.6627 1 Ag Ag5 1 0.8871 0.3596 0.3312 1 ]
ALEX_PBE
agm004987654
La6Pm2HoSc
data_[La12Pm4Ho2Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8181] _cell_length_b [7.4202] _cell_length_c [9.1306] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3616] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6Pm2HoSc] _chemical_formula_sum '[La12 Pm4 Ho2 Sc2]' _cell_volume [703.2527] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.1382 0.2280 0.7854 1 La La1 4 0.1612 0.5000 0.4386 1 Pm Pm2 4 0.1220 0.0000 0.1506 1 Ho Ho3 2 0.0000 0.5000 0.0000 1 Sc Sc4 2 0.0000 0.0000 0.5000 1 ]
MP
mp-1187161
Sr3Pm
data_[Sr6Pm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.1796] _cell_length_b [8.1796] _cell_length_c [6.5640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sr3Pm] _chemical_formula_sum '[Sr6 Pm2]' _cell_volume [380.3294] _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 6 0.1716 0.3432 0.2500 1 Pm Pm1 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm002974017
Zn2Cu2Pt
data_[Zn4Cu4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9789] _cell_length_b [6.9789] _cell_length_c [2.7935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zn2Cu2Pt] _chemical_formula_sum '[Zn4 Cu4 Pt2]' _cell_volume [136.0570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.1733 0.6733 0.5000 1 Cu Cu1 4 0.1248 0.3752 0.0000 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003680840
Ti5Ni8Au
data_[Ti10Ni16Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [7.2368] _cell_length_b [7.2368] _cell_length_c [7.3796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Ti5Ni8Au] _chemical_formula_sum '[Ti10 Ni16 Au2]' _cell_volume [386.4771] _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 8 0.1526 0.7162 0.3371 1 Ti Ti1 2 0.0000 0.5000 0.7500 1 Ni Ni2 8 0.0666 0.8419 0.6406 1 Ni Ni3 8 0.1035 0.6451 0.0192 1 Au Au4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005616764
Tl3(In4Hg)2
data_[Tl6In16Hg4] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.6756] _cell_length_b [25.4201] _cell_length_c [3.3340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tl3(In4Hg)2] _chemical_formula_sum '[Tl6 In16 Hg4]' _cell_volume [820.0032] _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 4 0.1644 0.5000 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 In In2 8 0.2310 0.3926 0.0000 1 In In3 4 0.0000 0.1303 0.5000 1 In In4 4 0.0000 0.3343 0.5000 1 Hg Hg5 4 0.0000 0.2324 0.0000 1 ]
ALEX_PBE
agm001024548
SrBRh
data_[Sr2B2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9114] _cell_length_b [3.9114] _cell_length_c [8.7283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SrBRh] _chemical_formula_sum '[Sr2 B2 Rh2]' _cell_volume [133.5378] _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 0.5000 0.2064 1 B B1 2 0.0000 0.5000 0.5990 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 ]
OQMD
1545853
Sm2NiP2Pd
data_[Sm2Ni1P2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0870] _cell_length_b [4.0870] _cell_length_c [7.8651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Sm2NiP2Pd] _chemical_formula_sum '[Sm2 Ni1 P2 Pd1]' _cell_volume [113.7728] _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 2 0.3333 0.6667 0.2428 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 P P3 1 0.6667 0.3333 0.0000 1 Pd Pd4 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm004606246
La2Pr3ScSe6
data_[La4Pr6Sc2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3904] _cell_length_b [4.2041] _cell_length_c [8.5089] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4837] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Pr3ScSe6] _chemical_formula_sum '[La4 Pr6 Sc2 Se12]' _cell_volume [639.7300] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1649 0.0000 0.3322 1 Pr Pr1 4 0.1712 0.0000 0.8364 1 Pr Pr2 2 0.0000 0.5000 0.5000 1 Sc Sc3 2 0.0000 0.5000 0.0000 1 Se Se4 4 0.0032 0.0000 0.7723 1 Se Se5 4 0.1565 0.5000 0.0773 1 Se Se6 4 0.1666 0.5000 0.5850 1 ]
ALEX_PBE
agm004739881
NaTl2InSb2
data_[Na2Tl4In2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.8235] _cell_length_b [10.0173] _cell_length_c [7.7447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [NaTl2InSb2] _chemical_formula_sum '[Na2 Tl4 In2 Sb4]' _cell_volume [374.2118] _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 0.0000 0.0562 0.9911 1 Tl Tl1 2 0.0000 0.3313 0.3368 1 Tl Tl2 2 0.5000 0.4124 0.0320 1 In In3 2 0.5000 0.1630 0.6577 1 Sb Sb4 2 0.0000 0.3228 0.7527 1 Sb Sb5 2 0.5000 0.1184 0.2753 1 ]
ALEX_PBE
agm001317716
LiAcYNi
data_[Li4Ac4Y4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3252] _cell_length_b [7.3252] _cell_length_c [7.3252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAcYNi] _chemical_formula_sum '[Li4 Ac4 Y4 Ni4]' _cell_volume [393.0618] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Ac Ac1 4 0.2500 0.2500 0.2500 1 Y Y2 4 0.2500 0.2500 0.7500 1 Ni Ni3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004369381
CaRe2Mo
data_[Ca1Re2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6459] _cell_length_b [4.6459] _cell_length_c [3.1389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaRe2Mo] _chemical_formula_sum '[Ca1 Re2 Mo1]' _cell_volume [67.7521] _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 Re Re1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002480165
YGa3Ag
data_[Y1Ga3Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9237] _cell_length_b [4.9237] _cell_length_c [4.9237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YGa3Ag] _chemical_formula_sum '[Y1 Ga3 Ag1]' _cell_volume [119.3644] _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 Ga Ga1 3 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001491859
CaLaTc2Br
data_[Ca1La1Tc2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7939] _cell_length_b [4.7939] _cell_length_c [5.8922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaLaTc2Br] _chemical_formula_sum '[Ca1 La1 Tc2 Br1]' _cell_volume [135.4106] _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 La La1 1 0.0000 0.0000 0.0000 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004156984
KSr2Os
data_[K2Sr4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5542] _cell_length_b [5.1161] _cell_length_c [17.9449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KSr2Os] _chemical_formula_sum '[K2 Sr4 Os2]' _cell_volume [326.2992] _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 0.5909 1 Sr Sr1 2 0.0000 0.0000 0.7479 1 Sr Sr2 2 0.0000 0.5000 0.8977 1 Os Os3 2 0.0000 0.0000 0.2635 1 ]
ALEX_PBE
agm004322783
CoSiIr2
data_[Co2Si2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8098] _cell_length_b [4.4021] _cell_length_c [8.7389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CoSiIr2] _chemical_formula_sum '[Co2 Si2 Ir4]' _cell_volume [108.0904] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.5000 0.0000 1 Si Si1 2 0.0000 0.5000 0.5000 1 Ir Ir2 4 0.0000 0.0000 0.2191 1 ]
ALEX_PBE
agm004920848
TbPm(DyS2)4
data_[Tb3Pm3Dy12S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.0877] _cell_length_b [8.0877] _cell_length_c [19.8392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbPm(DyS2)4] _chemical_formula_sum '[Tb3 Pm3 Dy12 S24]' _cell_volume [1123.8517] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0005 1 Pm Pm1 3 0.0000 0.0000 0.6252 1 Dy Dy2 9 0.1674 0.3348 0.8331 1 Dy Dy3 3 0.0000 0.0000 0.3748 1 S S4 9 0.0181 0.5090 0.7528 1 S S5 9 0.1799 0.3598 0.5794 1 S S6 3 0.0000 0.0000 0.2427 1 S S7 3 0.0000 0.0000 0.7605 1 ]
ALEX_PBE
agm006024767
Ag5AuSe4
data_[Ag10Au2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.0404] _cell_length_b [4.0616] _cell_length_c [6.1968] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4988] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag5AuSe4] _chemical_formula_sum '[Ag10 Au2 Se8]' _cell_volume [439.5965] _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 0.1939 0.0000 0.1001 1 Ag Ag1 4 0.2091 0.0000 0.5829 1 Ag Ag2 2 0.0000 0.5000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 Se Se4 4 0.0641 0.0000 0.2380 1 Se Se5 4 0.1507 0.5000 0.7623 1 ]