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alldb_clean

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8.78k
ALEX_PBE
agm004904742
AcSm2IO8
data_[Ac2Sm4I2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2630] _cell_length_b [7.3738] _cell_length_c [7.2185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AcSm2IO8] _chemical_formula_sum '[Ac2 Sm4 I2 O16]' _cell_volume [386.5873] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.5000 0.2527 1 I I2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1818 0.0000 0.3071 1 O O4 4 0.0000 0.2586 0.5000 1 O O5 4 0.0000 0.3210 0.0000 1 ]
ALEX_PBE
agm003356740
La3(SmDy4)2
data_[La6Sm4Dy16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.7413] _cell_length_b [20.4100] _cell_length_c [5.6721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La3(SmDy4)2] _chemical_formula_sum '[La6 Sm4 Dy16]' _cell_volume [896.1939] _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 0.2012 0.5000 0.5000 1 La La1 2 0.0000 0.0000 0.0000 1 Sm Sm2 4 0.0000 0.2415 0.0000 1 Dy Dy3 8 0.2084 0.3912 0.0000 1 Dy Dy4 4 0.0000 0.1357 0.5000 1 Dy Dy5 4 0.0000 0.3293 0.5000 1 ]
ALEX_PBE
agm003845392
Zn2IrBr
data_[Zn4Ir2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7802] _cell_length_b [7.3818] _cell_length_c [3.0928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Zn2IrBr] _chemical_formula_sum '[Zn4 Ir2 Br2]' _cell_volume [131.9651] _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 0.2500 0.2500 0.5000 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 Br Br2 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002247058
Cs2ZnPb
data_[Cs8Zn4Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.9051] _cell_length_b [8.1605] _cell_length_c [7.0028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cs2ZnPb] _chemical_formula_sum '[Cs8 Zn4 Pb4]' _cell_volume [680.3414] _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 0.1657 0.3350 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.2427 0.2500 1 ]
ALEX_PBE
agm001955006
Ce2SmC
data_[Ce6Sm3C3] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5409] _cell_length_b [3.5409] _cell_length_c [28.2241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2SmC] _chemical_formula_sum '[Ce6 Sm3 C3]' _cell_volume [306.4554] _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 6 0.0000 0.0000 0.2179 1 Sm Sm1 3 0.0000 0.0000 0.0000 1 C C2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005230752
MgV2Zn2(SiO5)2
data_[Mg1V2Zn2Si2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3745] _cell_length_b [5.6636] _cell_length_c [7.2976] _cell_angle_alpha [108.6218] _cell_angle_beta [108.2923] _cell_angle_gamma [95.1754] _symmetry_Int_Tables_number [1] _chemical_formula_structural [MgV2Zn2(SiO5)2] _chemical_formula_sum '[Mg1 V2 Zn2 Si2 O10]' _cell_volume [195.3401] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.9948 0.9275 0.2028 1 V V1 1 0.4621 0.9820 0.9813 1 V V2 1 0.5514 0.0108 0.5078 1 Zn Zn3 1 0.2616 0.3537 0.7661 1 Zn Zn4 1 0.7021 0.5580 0.2626 1 Si Si5 1 0.1763 0.3976 0.2463 1 Si Si6 1 0.8147 0.6214 0.7469 1 O O7 1 0.0941 0.8003 0.9397 1 O O8 1 0.1919 0.7049 0.3362 1 O O9 1 0.2840 0.2451 0.4061 1 O O10 1 0.3381 0.3311 0.0833 1 O O11 1 0.4264 0.0597 0.7380 1 O O12 1 0.5825 0.6415 0.8526 1 O O13 1 0.6440 0.9047 0.2477 1 O O14 1 0.7497 0.7266 0.5572 1 O O15 1 0.8538 0.2592 0.1304 1 O O16 1 0.8667 0.3275 0.6661 1 ]
ALEX_PBE
agm003913001
Cd2InMo
data_[Cd4In2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6314] _cell_length_b [2.9170] _cell_length_c [11.8491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Cd2InMo] _chemical_formula_sum '[Cd4 In2 Mo2]' _cell_volume [160.0800] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0682 1 Cd Cd1 2 0.5000 0.0000 0.6766 1 In In2 2 0.0000 0.0000 0.8329 1 Mo Mo3 2 0.5000 0.0000 0.4213 1 ]
ALEX_PBE
agm004016795
SrIrRh
data_[Sr1Ir1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.2367] _cell_length_b [4.2367] _cell_length_c [4.6512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SrIrRh] _chemical_formula_sum '[Sr1 Ir1 Rh1]' _cell_volume [72.3021] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.3333 0.6667 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 Rh Rh2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm001167804
Ac12Tl5Ir3
data_[Ac96Tl40Ir24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [18.7481] _cell_length_b [18.7481] _cell_length_c [18.7481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ac12Tl5Ir3] _chemical_formula_sum '[Ac96 Tl40 Ir24]' _cell_volume [6589.8203] _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 [ Ac Ac0 96 0.0196 0.0907 0.6476 1 Tl Tl1 24 0.0000 0.2500 0.3750 1 Tl Tl2 16 0.0000 0.0000 0.0000 1 Ir Ir3 24 0.0000 0.2500 0.1250 1 ]
ALEX_PBE
agm003747874
PaIrRh4
data_[Pa2Ir2Rh8] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-42c] _cell_length_a [4.9905] _cell_length_b [4.9905] _cell_length_c [8.5495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [112] _chemical_formula_structural [PaIrRh4] _chemical_formula_sum '[Pa2 Ir2 Rh8]' _cell_volume [212.9218] _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 2 0.0000 0.5000 0.7500 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.2464 0.4144 0.3909 1 ]
ALEX_SCAN
agm002260388
CaPdPb
data_[Ca4Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6901] _cell_length_b [6.6901] _cell_length_c [6.6901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaPdPb] _chemical_formula_sum '[Ca4 Pd4 Pb4]' _cell_volume [299.4282] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.2500 0.2500 0.7500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001444668
HfTaCrRh2
data_[Hf1Ta1Cr1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7192] _cell_length_b [4.7192] _cell_length_c [4.4911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfTaCrRh2] _chemical_formula_sum '[Hf1 Ta1 Cr1 Rh2]' _cell_volume [100.0223] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.5000 1 Ta Ta1 1 0.5000 0.5000 0.0000 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001485950
Cr2PdWCl
data_[Cr2Pd1W1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8245] _cell_length_b [4.8245] _cell_length_c [4.5052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cr2PdWCl] _chemical_formula_sum '[Cr2 Pd1 W1 Cl1]' _cell_volume [104.8621] _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 [ Cr Cr0 2 0.0000 0.5000 0.0000 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005176800
Nb2Ir5OsW
data_[Nb8Ir20Os4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.5027] _cell_length_b [7.5027] _cell_length_c [10.7434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Nb2Ir5OsW] _chemical_formula_sum '[Nb8 Ir20 Os4 W4]' _cell_volume [604.7434] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.1140 0.3860 0.0000 1 Ir Ir1 16 0.1982 0.3018 0.3663 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.0000 0.5000 0.2500 1 W W4 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm002466538
TcRh3F
data_[Tc1Rh3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2131] _cell_length_b [4.2131] _cell_length_c [4.2131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TcRh3F] _chemical_formula_sum '[Tc1 Rh3 F1]' _cell_volume [74.7808] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.0000 0.0000 0.0000 1 Rh Rh1 3 0.0000 0.5000 0.5000 1 F F2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002642031
ZrGe2B
data_[Zr4Ge8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3930] _cell_length_b [6.3930] _cell_length_c [6.3930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrGe2B] _chemical_formula_sum '[Zr4 Ge8 B4]' _cell_volume [261.2787] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Ge Ge1 8 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002706306
TaCd2N
data_[Ta4Cd8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5839] _cell_length_b [6.5839] _cell_length_c [6.5839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaCd2N] _chemical_formula_sum '[Ta4 Cd8 N4]' _cell_volume [285.3992] _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 [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Cd Cd1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004042828
MnP2Pb
data_[Mn2P4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0848] _cell_length_b [5.9315] _cell_length_c [7.1293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [MnP2Pb] _chemical_formula_sum '[Mn2 P4 Pb2]' _cell_volume [172.7366] _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 0.0000 1 P P1 4 0.0000 0.0000 0.3345 1 Pb Pb2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004735020
Pm8Ir3CCl4
data_[Pm24Ir9C3Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0968] _cell_length_b [8.0968] _cell_length_c [22.1932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm8Ir3CCl4] _chemical_formula_sum '[Pm24 Ir9 C3 Cl12]' _cell_volume [1260.0272] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0172 0.5086 0.7313 1 Pm Pm1 6 0.0000 0.0000 0.2634 1 Ir Ir2 9 0.0000 0.5000 0.0000 1 C C3 3 -0.0000 -0.0000 0.0000 1 Cl Cl4 9 0.0000 0.5000 0.5000 1 Cl Cl5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN
agm002175473
CaZrGe2O7
data_[Ca2Zr2Ge4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.9763] _cell_length_b [8.8135] _cell_length_c [4.8852] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4987] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [CaZrGe2O7] _chemical_formula_sum '[Ca2 Zr2 Ge4 O14]' _cell_volume [294.3425] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.7102 0.5000 1 Zr Zr1 2 0.0000 0.3161 0.5000 1 Ge Ge2 4 0.2212 0.9940 0.9192 1 O O3 4 0.1077 0.5027 0.7681 1 O O4 4 0.1913 0.1636 0.7281 1 O O5 4 0.2319 0.3449 0.2968 1 O O6 2 0.0000 0.9239 0.0000 1 ]
ALEX_PBE
agm004967730
NbCu(PbO3)2
data_[Nb2Cu2Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3006] _cell_length_b [5.3098] _cell_length_c [11.2518] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3262] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NbCu(PbO3)2] _chemical_formula_sum '[Nb2 Cu2 Pb4 O12]' _cell_volume [281.3426] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.5000 0.0000 0.0000 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.2438 0.0244 0.2558 1 O O3 4 0.1409 0.7164 0.4471 1 O O4 4 0.2802 0.1932 0.4918 1 O O5 4 0.3848 0.0481 0.8030 1 ]
ALEX_PBE
agm003716440
PrTmTl3
data_[Pr2Tm2Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.3684] _cell_length_b [7.3684] _cell_length_c [6.5176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PrTmTl3] _chemical_formula_sum '[Pr2 Tm2 Tl6]' _cell_volume [306.4495] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.3333 0.6667 0.7500 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Tl Tl2 6 0.1981 0.8019 0.2500 1 ]
OQMD
1235619
In2AsPd2
data_[In4As2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0084] _cell_length_b [4.0084] _cell_length_c [12.8536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [In2AsPd2] _chemical_formula_sum '[In4 As2 Pd4]' _cell_volume [206.5236] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.3912 1 As As1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
OQMD
806014
TaZnFeIr
data_[Ta4Zn4Fe4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0893] _cell_length_b [6.0893] _cell_length_c [6.0893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaZnFeIr] _chemical_formula_sum '[Ta4 Zn4 Fe4 Ir4]' _cell_volume [225.7846] _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 [ Ta Ta0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]
OQMD
457662
SmHo2Ag
data_[Sm4Ho8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5182] _cell_length_b [7.5182] _cell_length_c [7.5182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SmHo2Ag] _chemical_formula_sum '[Sm4 Ho8 Ag4]' _cell_volume [424.9530] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Ho Ho1 8 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001445453
CoSi2SnMo
data_[Co1Si2Sn1Mo1] 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 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2563] _cell_length_b [4.2563] _cell_length_c [4.9006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoSi2SnMo] _chemical_formula_sum '[Co1 Si2 Sn1 Mo1]' _cell_volume [88.7786] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 Mo Mo3 1 0.0000 0.0000 0.5000 1 ]
OQMD
832658
LaNpBe
data_[La4Np4Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Np 1.3600 1.7500 1.0000 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5497] _cell_length_b [6.5497] _cell_length_c [6.5497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaNpBe] _chemical_formula_sum '[La4 Np4 Be4]' _cell_volume [280.9692] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Np Np1 4 0.2500 0.2500 0.2500 1 Be Be2 4 0.2500 0.2500 0.7500 1 ]
OQMD
337440
RbRh
data_[Rb1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0092] _cell_length_b [3.0092] _cell_length_c [5.3840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbRh] _chemical_formula_sum '[Rb1 Rh1]' _cell_volume [48.7549] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm004252110
LiCoOs2
data_[Li2Co2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6943] _cell_length_b [2.6245] _cell_length_c [4.5044] _cell_angle_alpha [90.0000] _cell_angle_beta [100.6504] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiCoOs2] _chemical_formula_sum '[Li2 Co2 Os4]' _cell_volume [101.0124] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Os Os2 4 0.2328 0.0000 0.2436 1 ]
ALEX_PBE
agm003531834
Ac8Pb2Au
data_[Ac16Pb4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.0532] _cell_length_b [5.5511] _cell_length_c [7.6095] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1659] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac8Pb2Au] _chemical_formula_sum '[Ac16 Pb4 Au2]' _cell_volume [865.9379] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0160 0.0000 0.7761 1 Ac Ac1 4 0.0909 0.5000 0.4704 1 Ac Ac2 4 0.1506 0.5000 0.9980 1 Ac Ac3 4 0.2120 0.0000 0.3304 1 Pb Pb4 4 0.1837 0.0000 0.7651 1 Au Au5 2 0.0000 0.5000 0.0000 1 ]
OQMD
1714810
Pr2MgWO6
data_[Pr6Mg3W3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.6813] _cell_length_b [5.6813] _cell_length_c [13.1961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr2MgWO6] _chemical_formula_sum '[Pr6 Mg3 W3 O18]' _cell_volume [368.8717] _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 [ Pr Pr0 6 0.0000 0.0000 0.2505 1 Mg Mg1 3 -0.0000 0.0000 0.5000 1 W W2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0019 0.4183 0.2514 1 ]
OQMD
1076751
LiFePO
data_[Li2Fe2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7754] _cell_length_b [3.7754] _cell_length_c [6.9896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiFePO] _chemical_formula_sum '[Li2 Fe2 P2 O2]' _cell_volume [99.6303] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0768 1 Fe Fe1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.7003 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005726993
HgGeAu3
data_[Hg4Ge4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [4.6787] _cell_length_b [7.1603] _cell_length_c [12.8848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HgGeAu3] _chemical_formula_sum '[Hg4 Ge4 Au12]' _cell_volume [431.6500] _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 0.2302 0.2500 0.3285 1 Ge Ge1 4 0.0388 0.2500 0.9010 1 Au Au2 8 0.2464 0.5529 0.5655 1 Au Au3 4 0.0205 0.2500 0.6889 1 ]
ALEX_PBE
agm004582761
Cs2Ba2UO6
data_[Cs4Ba4U2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7606] _cell_length_b [11.3587] _cell_length_c [7.2701] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6911] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Ba2UO6] _chemical_formula_sum '[Cs4 Ba4 U2 O12]' _cell_volume [537.4791] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1657 0.0000 1 Ba Ba1 4 0.0000 0.3371 0.5000 1 U U2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1796 0.1375 0.6596 1 O O4 4 0.2060 0.0000 0.3269 1 ]
QE_TB
JQE-113167
ZnBN
data_[Zn4B4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.4444] _cell_length_b [4.4444] _cell_length_c [4.4444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnBN] _chemical_formula_sum '[Zn4 B4 N4]' _cell_volume [87.7895] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.7500 1 B B1 4 0.0000 0.0000 0.0000 1 N N2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004884033
CsPu(MgI4)2
data_[Cs1Pu1Mg2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [7.6292] _cell_length_b [7.6292] _cell_length_c [11.2837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [CsPu(MgI4)2] _chemical_formula_sum '[Cs1 Pu1 Mg2 I8]' _cell_volume [568.7806] _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 Pu Pu1 1 0.0000 0.0000 0.5000 1 Mg Mg2 2 0.3333 0.6667 0.7493 1 I I3 6 0.0108 0.6811 0.3322 1 I I4 2 0.3333 0.6667 0.9849 1 ]
ALEX_PBE
agm004597545
Ba6TlRh2Br3
data_[Ba12Tl2Rh4Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.5203] _cell_length_b [4.5796] _cell_length_c [10.0258] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7952] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba6TlRh2Br3] _chemical_formula_sum '[Ba12 Tl2 Rh4 Br6]' _cell_volume [945.9314] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0201 0.0000 0.2666 1 Ba Ba1 4 0.1683 0.5000 0.1181 1 Ba Ba2 4 0.1793 0.5000 0.5627 1 Tl Tl3 2 0.0000 0.5000 0.0000 1 Rh Rh4 4 0.1650 0.0000 0.3334 1 Br Br5 4 0.1678 0.0000 0.8295 1 Br Br6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005815918
Ho3ZnGa
data_[Ho12Zn4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.9990] _cell_length_b [19.6476] _cell_length_c [4.9949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho3ZnGa] _chemical_formula_sum '[Ho12 Zn4 Ga4]' _cell_volume [490.5927] _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 0.0000 0.0677 0.7500 1 Ho Ho1 4 0.0000 0.2494 0.7500 1 Ho Ho2 4 0.0000 0.4313 0.7500 1 Zn Zn3 4 0.0000 0.1586 0.2500 1 Ga Ga4 4 0.0000 0.3394 0.2500 1 ]
ALEX_PBE
agm004430784
BeCrAu2
data_[Be2Cr2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.3982] _cell_length_b [3.2908] _cell_length_c [4.3575] _cell_angle_alpha [90.0000] _cell_angle_beta [115.6170] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [BeCrAu2] _chemical_formula_sum '[Be2 Cr2 Au4]' _cell_volume [121.5187] _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 0.4857 0.0000 0.4371 1 Cr Cr1 2 0.2263 0.0000 0.7447 1 Au Au2 2 0.0040 0.0000 0.0131 1 Au Au3 2 0.2840 0.5000 0.3051 1 ]
ALEX_PBE
agm001589427
Fe2TcTeCl
data_[Fe2Tc1Te1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6139] _cell_length_b [4.6139] _cell_length_c [4.4342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Fe2TcTeCl] _chemical_formula_sum '[Fe2 Tc1 Te1 Cl1]' _cell_volume [94.3934] _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 [ Fe Fe0 2 0.0000 0.5000 0.0000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.5000 0.5000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005831089
La3OsBr2
data_[La6Os2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1032] _cell_length_b [6.1415] _cell_length_c [14.5573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La3OsBr2] _chemical_formula_sum '[La6 Os2 Br4]' _cell_volume [366.8410] _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 0.0000 0.1283 1 La La1 2 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.5000 0.5000 1 Br Br3 4 0.0000 0.5000 0.1803 1 ]
ALEX_PBE
agm004839549
NdPu2ThAs4
data_[Nd1Pu2Th1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2501] _cell_length_b [4.2202] _cell_length_c [7.3079] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6077] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NdPu2ThAs4] _chemical_formula_sum '[Nd1 Pu2 Th1 As4]' _cell_volume [210.6327] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.0000 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 Pu Pu2 1 0.0000 0.5000 0.5000 1 Th Th3 1 0.5000 0.0000 0.5000 1 As As4 2 0.2403 0.0000 0.7449 1 As As5 2 0.2422 0.5000 0.2487 1 ]
ALEX_PBE
agm005521155
AuBr3
data_[Au4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6300] _cell_length_b [12.7790] _cell_length_c [7.6426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [AuBr3] _chemical_formula_sum '[Au4 Br12]' _cell_volume [549.8517] _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 [ Au Au0 4 0.1310 0.2500 0.7484 1 Br Br1 8 0.1308 0.0581 0.7504 1 Br Br2 4 0.1987 0.7500 0.7734 1 ]
ALEX_PBE
agm002667431
Cu2TeBr
data_[Cu8Te4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8505] _cell_length_b [6.8505] _cell_length_c [6.8505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cu2TeBr] _chemical_formula_sum '[Cu8 Te4 Br4]' _cell_volume [321.4871] _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 [ Cu Cu0 8 0.2500 0.2500 0.2500 1 Te Te1 4 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003688624
Ho12Bi6Ru
data_[Ho36Bi18Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [13.2011] _cell_length_b [13.2011] _cell_length_c [12.1534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ho12Bi6Ru] _chemical_formula_sum '[Ho36 Bi18 Ru3]' _cell_volume [1834.2064] _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 [ Ho Ho0 18 0.0273 0.8457 0.3843 1 Ho Ho1 18 0.0632 0.8760 0.8777 1 Bi Bi2 18 0.0428 0.7537 0.6374 1 Ru Ru3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004911106
Li2NpVF8
data_[Li4Np2V2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.6615] _cell_length_b [6.8836] _cell_length_c [6.8863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li2NpVF8] _chemical_formula_sum '[Li4 Np2 V2 F16]' _cell_volume [315.7709] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.2006 1 Np Np1 2 0.0000 0.0000 0.5000 1 V V2 2 0.0000 0.0000 0.0000 1 F F3 8 0.2019 0.0000 0.2332 1 F F4 4 0.0000 0.2930 0.0000 1 F F5 4 0.0000 0.3118 0.5000 1 ]
ALEX_PBE
agm001250354
Ba3Ge5Se12
data_[Ba24Ge40Se96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.7722] _cell_length_b [16.7722] _cell_length_c [16.7722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ba3Ge5Se12] _chemical_formula_sum '[Ba24 Ge40 Se96]' _cell_volume [4718.1441] _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 [ Ba Ba0 24 0.0000 0.2500 0.1250 1 Ge Ge1 24 0.0000 0.2500 0.3750 1 Ge Ge2 16 0.0000 0.0000 0.0000 1 Se Se3 96 0.0353 0.0540 0.6493 1 ]
MP
mp-759976
SrLiVPO6
data_[Sr4Li4V4P4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4208] _cell_length_b [10.8401] _cell_length_c [8.3672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2382] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrLiVPO6] _chemical_formula_sum '[Sr4 Li4 V4 P4 O24]' _cell_volume [491.6645] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.3190 0.2277 0.3870 1 Li Li1 4 0.3136 0.5167 0.1263 1 V V2 4 0.1401 0.5898 0.4182 1 P P3 4 0.1757 0.6089 0.8019 1 O O4 4 0.0126 0.2091 0.6394 1 O O5 4 0.0380 0.0193 0.2989 1 O O6 4 0.1730 0.0774 0.9790 1 O O7 4 0.2783 0.6450 0.6351 1 O O8 4 0.3943 0.6263 0.3020 1 O O9 4 0.3967 0.5965 0.9195 1 ]
ALEX_PBE
agm005810198
SmURu3
data_[Sm4U4Ru12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 U 1.3800 1.7500 0.9913 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.0871] _cell_length_b [11.7064] _cell_length_c [5.4958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmURu3] _chemical_formula_sum '[Sm4 U4 Ru12]' _cell_volume [391.6138] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.4120 0.2500 1 U U1 4 0.0000 0.1959 0.7500 1 Ru Ru2 8 0.2294 0.1624 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001531261
NaBe2SiS
data_[Na1Be2Si1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1618] _cell_length_b [4.1618] _cell_length_c [5.3262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaBe2SiS] _chemical_formula_sum '[Na1 Be2 Si1 S1]' _cell_volume [92.2518] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Be Be1 2 0.0000 0.5000 0.0000 1 Si Si2 1 0.0000 0.0000 0.0000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006065843
PmTl5S4
data_[Pm2Tl10S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.6134] _cell_length_b [4.1577] _cell_length_c [8.5498] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0773] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmTl5S4] _chemical_formula_sum '[Pm2 Tl10 S8]' _cell_volume [625.3175] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.0000 1 Tl Tl1 4 0.1574 0.0000 0.8094 1 Tl Tl2 4 0.1851 0.0000 0.3066 1 Tl Tl3 2 0.0000 0.5000 0.5000 1 S S4 4 0.0235 0.0000 0.2376 1 S S5 4 0.1587 0.5000 0.0469 1 ]
ALEX_PBE
agm006018303
Tb8Se6S
data_[Tb8Se6S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [10.3564] _cell_length_b [10.3564] _cell_length_c [4.1430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Tb8Se6S] _chemical_formula_sum '[Tb8 Se6 S1]' _cell_volume [384.8259] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0326 0.7188 0.2636 1 Tb Tb1 2 0.3333 0.6667 0.7440 1 Se Se2 6 0.1283 0.4802 0.2431 1 S S3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001966009
KVSb2
data_[K3V3Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5205] _cell_length_b [3.5205] _cell_length_c [31.5414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KVSb2] _chemical_formula_sum '[K3 V3 Sb6]' _cell_volume [338.5411] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 V V1 3 -0.0000 -0.0000 0.5000 1 Sb Sb2 6 0.0000 0.0000 0.8919 1 ]
ALEX_PBE
agm001574958
RbCuIrRu2
data_[Rb1Cu1Ir1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7170] _cell_length_b [4.7170] _cell_length_c [6.1066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbCuIrRu2] _chemical_formula_sum '[Rb1 Cu1 Ir1 Ru2]' _cell_volume [135.8735] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003767980
Nd6ErSc
data_[Nd6Er1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0969] _cell_length_b [5.0969] _cell_length_c [10.1971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd6ErSc] _chemical_formula_sum '[Nd6 Er1 Sc1]' _cell_volume [264.9057] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.5000 0.2542 1 Nd Nd1 1 0.5000 0.5000 0.0000 1 Nd Nd2 1 0.5000 0.5000 0.5000 1 Er Er3 1 0.0000 0.0000 0.0000 1 Sc Sc4 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005949029
Li(Ga2Pt)2
data_[Li4Ga16Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.0366] _cell_length_b [4.1606] _cell_length_c [7.1890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Li(Ga2Pt)2] _chemical_formula_sum '[Li4 Ga16 Pt8]' _cell_volume [479.6606] _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 0.1465 0.7500 0.4335 1 Ga Ga1 4 0.0372 0.2500 0.6104 1 Ga Ga2 4 0.0635 0.7500 0.0333 1 Ga Ga3 4 0.1868 0.2500 0.7401 1 Ga Ga4 4 0.1889 0.2500 0.1512 1 Pt Pt5 4 0.0362 0.2500 0.2477 1 Pt Pt6 4 0.2194 0.7500 0.9444 1 ]
ALEX_PBE
agm003403355
Pm2In2Ga
data_[Pm8In8Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5501] _cell_length_b [4.5517] _cell_length_c [11.2570] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4622] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2In2Ga] _chemical_formula_sum '[Pm8 In8 Ga4]' _cell_volume [534.3312] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0097 0.0000 0.1757 1 Pm Pm1 4 0.1828 0.0000 0.6124 1 In In2 4 0.0417 0.5000 0.3920 1 In In3 4 0.1577 0.5000 0.0564 1 Ga Ga4 4 0.2018 0.5000 0.8192 1 ]
ALEX_PBE
agm005646480
Rb2Tl9Sb4
data_[Rb2Tl9Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.5091] _cell_length_b [5.5091] _cell_length_c [20.2765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb2Tl9Sb4] _chemical_formula_sum '[Rb2 Tl9 Sb4]' _cell_volume [532.9559] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3333 0.6667 0.7592 1 Tl Tl1 2 0.0000 0.0000 0.1464 1 Tl Tl2 2 0.0000 0.0000 0.3335 1 Tl Tl3 2 0.3333 0.6667 0.5610 1 Tl Tl4 2 0.3333 0.6667 0.9505 1 Tl Tl5 1 0.0000 0.0000 0.5000 1 Sb Sb6 2 0.3333 0.6667 0.3904 1 Sb Sb7 2 0.3333 0.6667 0.1077 1 ]
ALEX_PBE
agm003373439
Tl5Cl5O2
data_[Tl10Cl10O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9489] _cell_length_b [4.1271] _cell_length_c [11.3541] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9661] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl5Cl5O2] _chemical_formula_sum '[Tl10 Cl10 O4]' _cell_volume [634.3129] _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 0.0915 0.0000 0.8613 1 Tl Tl1 4 0.1489 0.5000 0.2987 1 Tl Tl2 2 0.0000 0.0000 0.5000 1 Cl Cl3 4 0.1452 0.5000 0.5603 1 Cl Cl4 4 0.2300 0.5000 0.8690 1 Cl Cl5 2 0.0000 0.5000 0.0000 1 O O6 4 0.0249 0.0000 0.3230 1 ]
OQMD
487062
PmEuNb2
data_[Pm4Eu4Nb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Eu 1.2000 1.8500 1.1985 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2404] _cell_length_b [7.2404] _cell_length_c [7.2404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmEuNb2] _chemical_formula_sum '[Pm4 Eu4 Nb8]' _cell_volume [379.5616] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Eu Eu1 4 0.0000 0.0000 0.5000 1 Nb Nb2 8 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-269241
CuBiO
data_[Cu4Bi4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.2617] _cell_length_b [5.2617] _cell_length_c [5.2617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CuBiO] _chemical_formula_sum '[Cu4 Bi4 O4]' _cell_volume [145.6737] _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 [ Cu Cu0 4 0.2500 0.2500 0.7500 1 Bi Bi1 4 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005460625
Cu5As
data_[Cu5As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8705] _cell_length_b [2.8705] _cell_length_c [9.5566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cu5As] _chemical_formula_sum '[Cu5 As1]' _cell_volume [78.7442] _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 [ Cu Cu0 2 0.0000 0.0000 0.1880 1 Cu Cu1 2 0.5000 0.5000 0.3474 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 As As3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005668843
Th2As7Pd12
data_[Th2As7Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [10.0858] _cell_length_b [10.0858] _cell_length_c [4.1925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Th2As7Pd12] _chemical_formula_sum '[Th2 As7 Pd12]' _cell_volume [369.3398] _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 [ Th Th0 2 0.3333 0.6667 0.7452 1 As As1 6 0.1146 0.4060 0.2412 1 As As2 1 0.0000 0.0000 0.0000 1 Pd Pd3 6 0.0609 0.6201 0.2479 1 Pd Pd4 6 0.1156 0.8609 0.7239 1 ]
ALEX_PBE
agm002240352
Mn(Re2Si)2
data_[Mn1Re4Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.3262] _cell_length_b [4.0565] _cell_length_c [5.8736] _cell_angle_alpha [90.0000] _cell_angle_beta [92.9585] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Mn(Re2Si)2] _chemical_formula_sum '[Mn1 Re4 Si2]' _cell_volume [102.9406] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Re Re1 2 0.2509 0.5000 0.3298 1 Re Re2 2 0.2568 0.0000 0.6177 1 Si Si3 2 0.2690 0.5000 0.8836 1 ]
ALEX_PBE
agm004390410
LaReSb2
data_[La4Re4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2396] _cell_length_b [7.2396] _cell_length_c [7.2396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaReSb2] _chemical_formula_sum '[La4 Re4 Sb8]' _cell_volume [379.4478] _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 0.7500 1 Re Re1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002403338
Al3ReB
data_[Al3Re1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1175] _cell_length_b [4.1175] _cell_length_c [4.1175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Al3ReB] _chemical_formula_sum '[Al3 Re1 B1]' _cell_volume [69.8067] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 3 0.0000 0.0000 0.5000 1 Re Re1 1 0.5000 0.5000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002043001
TcPC2
data_[Tc1P1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7515] _cell_length_b [2.9137] _cell_length_c [5.2655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TcPC2] _chemical_formula_sum '[Tc1 P1 C2]' _cell_volume [42.2148] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.0000 0.5000 0.3292 1 P P1 1 0.5000 0.0000 0.8316 1 C C2 1 0.5000 0.0000 0.1712 1 C C3 1 0.5000 0.5000 0.6396 1 ]
ALEX_PBE
agm004828659
Na2TbSmS4
data_[Na2Tb1Sm1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9993] _cell_length_b [4.0405] _cell_length_c [7.0862] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2288] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2TbSmS4] _chemical_formula_sum '[Na2 Tb1 Sm1 S4]' _cell_volume [189.2209] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Na Na1 1 0.5000 0.5000 0.0000 1 Tb Tb2 1 0.0000 0.5000 0.5000 1 Sm Sm3 1 0.5000 0.0000 0.5000 1 S S4 2 0.2390 0.0000 0.7283 1 S S5 2 0.2527 0.5000 0.2699 1 ]
OQMD
750950
LiZn(Cu2Sn)2
data_[Li1Zn1Cu4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4151] _cell_length_b [4.4151] _cell_length_c [6.2390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZn(Cu2Sn)2] _chemical_formula_sum '[Li1 Zn1 Cu4 Sn2]' _cell_volume [121.6148] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.5000 0.5000 0.0000 1 Cu Cu2 4 0.0000 0.5000 0.2500 1 Sn Sn3 1 0.0000 0.0000 0.0000 1 Sn Sn4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005157248
DyMnPb2Se5
data_[Dy4Mn4Pb8Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.1108] _cell_length_b [18.4634] _cell_length_c [13.0879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [DyMnPb2Se5] _chemical_formula_sum '[Dy4 Mn4 Pb8 Se20]' _cell_volume [993.3725] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.1954 0.0296 1 Mn Mn1 4 0.0000 0.4438 0.4278 1 Pb Pb2 4 0.0000 0.1119 0.3298 1 Pb Pb3 4 0.0000 0.1397 0.6744 1 Se Se4 4 0.0000 0.0356 0.0246 1 Se Se5 4 0.0000 0.3011 0.6811 1 Se Se6 4 0.0000 0.3170 0.3758 1 Se Se7 4 0.0000 0.3475 0.0141 1 Se Se8 4 0.0000 0.4963 0.7667 1 ]
ALEX_SCAN
agm002191388
TiSb2
data_[Ti2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0247] _cell_length_b [4.0247] _cell_length_c [8.1042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TiSb2] _chemical_formula_sum '[Ti2 Sb4]' _cell_volume [131.2720] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.7414 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.3879 1 ]
ALEX_PBE
agm004993355
CsCdAuO2
data_[Cs4Cd4Au4O8] 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 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [6.5267] _cell_length_b [13.3045] _cell_length_c [5.2103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [CsCdAuO2] _chemical_formula_sum '[Cs4 Cd4 Au4 O8]' _cell_volume [452.4275] _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 0.2500 0.2443 1 Cd Cd1 4 0.2500 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 O O3 8 0.0000 0.0967 0.8121 1 ]
OQMD
390887
KPr2Mo
data_[K4Pr8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6728] _cell_length_b [7.6728] _cell_length_c [7.6728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KPr2Mo] _chemical_formula_sum '[K4 Pr8 Mo4]' _cell_volume [451.7205] _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 0.0000 0.5000 1 Pr Pr1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
OQMD
402991
Ac2VGa
data_[Ac8V4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7926] _cell_length_b [7.7926] _cell_length_c [7.7926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ac2VGa] _chemical_formula_sum '[Ac8 V4 Ga4]' _cell_volume [473.2074] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005868758
Pm4TlIr2
data_[Pm16Tl4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.1504] _cell_length_b [9.1504] _cell_length_c [8.9475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Pm4TlIr2] _chemical_formula_sum '[Pm16 Tl4 Ir8]' _cell_volume [749.1821] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 16 0.0699 0.1747 0.3276 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Ir Ir2 8 0.1335 0.2500 0.6250 1 ]
MP
mp-922
CoPt3
data_[Co1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8898] _cell_length_b [3.8898] _cell_length_c [3.8898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CoPt3] _chemical_formula_sum '[Co1 Pt3]' _cell_volume [58.8535] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 Pt Pt1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003729719
TlSn3Sb
data_[Tl4Sn12Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.0919] _cell_length_b [9.5363] _cell_length_c [8.9813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TlSn3Sb] _chemical_formula_sum '[Tl4 Sn12 Sb4]' _cell_volume [607.4149] _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 0.2021 0.2500 0.3265 1 Sn Sn1 8 0.1277 0.0774 0.6689 1 Sn Sn2 4 0.2234 0.7500 0.4522 1 Sb Sb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005701457
RbAgS2
data_[Rb4Ag4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.6050] _cell_length_b [6.4692] _cell_length_c [10.8202] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1149] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbAgS2] _chemical_formula_sum '[Rb4 Ag4 S8]' _cell_volume [505.9499] _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 0.3435 0.7500 1 Ag Ag1 4 0.2500 0.2500 0.5000 1 S S2 8 0.0289 0.1493 0.1596 1 ]
ALEX_PBE
agm004860618
Sm4HgPS2
data_[Sm4Hg1P1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1671] _cell_length_b [4.0841] _cell_length_c [7.1940] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9256] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sm4HgPS2] _chemical_formula_sum '[Sm4 Hg1 P1 S2]' _cell_volume [199.1945] _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 0.2305 0.0000 0.7318 1 Sm Sm1 2 0.2369 0.5000 0.2538 1 Hg Hg2 1 0.5000 0.5000 0.0000 1 P P3 1 0.0000 0.0000 0.0000 1 S S4 1 0.0000 0.5000 0.5000 1 S S5 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm001641277
TlCd2PdPb
data_[Tl1Cd2Pd1Pb1] 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 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2725] _cell_length_b [5.2725] _cell_length_c [5.2557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlCd2PdPb] _chemical_formula_sum '[Tl1 Cd2 Pd1 Pb1]' _cell_volume [146.1053] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006006889
Sc4Cd2Pb
data_[Sc12Cd6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9584] _cell_length_b [4.9584] _cell_length_c [24.2972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc4Cd2Pb] _chemical_formula_sum '[Sc12 Cd6 Pb3]' _cell_volume [517.3426] _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 [ Sc Sc0 6 0.0000 0.0000 0.1304 1 Sc Sc1 6 0.0000 0.0000 0.3853 1 Cd Cd2 6 0.0000 0.0000 0.2490 1 Pb Pb3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002604113
Ga3SiOs
data_[Ga3Si1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6639] _cell_length_b [4.6639] _cell_length_c [4.6639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ga3SiOs] _chemical_formula_sum '[Ga3 Si1 Os1]' _cell_volume [101.4468] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 3 0.0000 0.0000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Os Os2 1 0.5000 0.5000 0.5000 1 ]
OQMD
1045360
CrTc2Pt
data_[Cr4Tc8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1122] _cell_length_b [6.1122] _cell_length_c [6.1122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrTc2Pt] _chemical_formula_sum '[Cr4 Tc8 Pt4]' _cell_volume [228.3463] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm006007501
PmSm8Sc3
data_[Pm2Sm16Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.1395] _cell_length_b [10.6680] _cell_length_c [11.4438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1872] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [PmSm8Sc3] _chemical_formula_sum '[Pm2 Sm16 Sc6]' _cell_volume [749.5207] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.8295 0.0000 1 Sm Sm1 4 0.1608 0.3317 0.7469 1 Sm Sm2 4 0.1610 0.0021 0.7469 1 Sm Sm3 2 0.0000 0.1669 0.0000 1 Sm Sm4 2 0.0000 0.5042 0.0000 1 Sm Sm5 2 0.0000 0.5049 0.5000 1 Sm Sm6 2 0.0000 0.8288 0.5000 1 Sc Sc7 4 0.1684 0.6667 0.7469 1 Sc Sc8 2 0.0000 0.1669 0.5000 1 ]
ALEX_PBE
agm004704467
K4Ac(OsO4)3
data_[K8Ac2Os6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.3171] _cell_length_b [8.3171] _cell_length_c [8.3171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [K4Ac(OsO4)3] _chemical_formula_sum '[K8 Ac2 Os6 O24]' _cell_volume [575.3207] _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 8 0.2500 0.2500 0.2500 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Os Os2 6 0.0000 0.0000 0.5000 1 O O3 12 0.0000 0.0000 0.2791 1 O O4 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm003429485
Tb2HoSe3
data_[Tb4Ho2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1007] _cell_length_b [5.7558] _cell_length_c [12.2215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb2HoSe3] _chemical_formula_sum '[Tb4 Ho2 Se6]' _cell_volume [288.4642] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.3311 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.5000 0.3361 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004167676
La2FeSi
data_[La4Fe2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1594] _cell_length_b [4.3213] _cell_length_c [11.1121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [La2FeSi] _chemical_formula_sum '[La4 Fe2 Si2]' _cell_volume [199.7284] _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 0.9845 1 La La1 2 0.5000 0.0000 0.2648 1 Fe Fe2 2 0.5000 0.0000 0.5693 1 Si Si3 2 0.0000 0.0000 0.6812 1 ]
OQMD
527912
PrNi2Os
data_[Pr4Ni8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3705] _cell_length_b [6.3705] _cell_length_c [6.3705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrNi2Os] _chemical_formula_sum '[Pr4 Ni8 Os4]' _cell_volume [258.5386] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Ni Ni1 8 0.2500 0.2500 0.2500 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
OQMD
471608
TmTaMn2
data_[Tm4Ta4Mn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3222] _cell_length_b [6.3222] _cell_length_c [6.3222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmTaMn2] _chemical_formula_sum '[Tm4 Ta4 Mn8]' _cell_volume [252.7009] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Mn Mn2 8 0.2500 0.2500 0.2500 1 ]
JARVIS-DFT
JVASP-135104
HfZnO
data_[Hf1Zn1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3098] _cell_length_b [4.3098] _cell_length_c [3.1033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [HfZnO] _chemical_formula_sum '[Hf1 Zn1 O1]' _cell_volume [49.9200] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.6667 0.3333 0.0000 1 O O2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm005107061
Tl2IF
data_[Tl6I3F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3896] _cell_length_b [4.3896] _cell_length_c [22.9783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tl2IF] _chemical_formula_sum '[Tl6 I3 F3]' _cell_volume [383.4391] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.0622 1 Tl Tl1 3 0.0000 0.0000 0.2702 1 I I2 3 0.0000 0.0000 0.4995 1 F F3 3 0.0000 0.0000 0.6681 1 ]
ALEX_SCAN
agm003173936
CaY2Sc
data_[Ca3Y6Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4865] _cell_length_b [3.4865] _cell_length_c [34.7792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaY2Sc] _chemical_formula_sum '[Ca3 Y6 Sc3]' _cell_volume [366.1181] _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 [ Ca Ca0 3 -0.0000 -0.0000 0.5000 1 Y Y1 6 0.0000 0.0000 0.2579 1 Sc Sc2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003861979
BeCu2Hg
data_[Be2Cu4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6995] _cell_length_b [3.6995] _cell_length_c [7.8880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [BeCu2Hg] _chemical_formula_sum '[Be2 Cu4 Hg2]' _cell_volume [107.9566] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 Hg Hg2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003780701
LiRuBr2
data_[Li2Ru2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6861] _cell_length_b [3.6861] _cell_length_c [14.5101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LiRuBr2] _chemical_formula_sum '[Li2 Ru2 Br4]' _cell_volume [197.1591] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.2500 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 Br Br2 2 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm004504895
Mg3In3IrPd2
data_[Mg3In3Ir1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7344] _cell_length_b [7.7344] _cell_length_c [3.2875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Mg3In3IrPd2] _chemical_formula_sum '[Mg3 In3 Ir1 Pd2]' _cell_volume [170.3115] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.3822 0.0000 1 In In1 3 0.0000 0.7138 0.5000 1 Pd Pd2 2 0.3333 0.6667 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004128729
Si2AgSb
data_[Si2Ag1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9272] _cell_length_b [3.4212] _cell_length_c [7.4823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Si2AgSb] _chemical_formula_sum '[Si2 Ag1 Sb1]' _cell_volume [74.9293] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.0000 0.0000 0.9359 1 Si Si1 1 0.5000 0.5000 0.7708 1 Ag Ag2 1 0.0000 0.0000 0.5515 1 Sb Sb3 1 0.0000 0.5000 0.2418 1 ]
ALEX_PBE
agm005968771
Sn2BiAu8
data_[Sn4Bi2Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8130] _cell_length_b [3.8432] _cell_length_c [9.3747] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3591] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sn2BiAu8] _chemical_formula_sum '[Sn4 Bi2 Au16]' _cell_volume [474.0008] _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 [ Sn Sn0 4 0.1901 0.0000 0.1259 1 Bi Bi1 2 0.0000 0.5000 0.5000 1 Au Au2 4 0.0489 0.5000 0.9066 1 Au Au3 4 0.0794 0.0000 0.3257 1 Au Au4 4 0.1403 0.0000 0.7798 1 Au Au5 4 0.2371 0.5000 0.3785 1 ]
ALEX_PBE
agm004327792
KTaTl2
data_[K2Ta2Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4775] _cell_length_b [3.1258] _cell_length_c [7.7761] _cell_angle_alpha [90.0000] _cell_angle_beta [95.1943] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KTaTl2] _chemical_formula_sum '[K2 Ta2 Tl4]' _cell_volume [229.4235] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5000 1 Ta Ta1 2 0.0000 0.5000 0.0000 1 Tl Tl2 4 0.2451 0.0000 0.1904 1 ]
ALEX_PBE
agm002765214
PbWF2
data_[Pb3W3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1517] _cell_length_b [3.1517] _cell_length_c [29.8264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PbWF2] _chemical_formula_sum '[Pb3 W3 F6]' _cell_volume [256.5808] _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 [ Pb Pb0 3 -0.0000 -0.0000 0.5000 1 W W1 3 0.0000 0.0000 0.0000 1 F F2 6 0.0000 0.0000 0.0636 1 ]
ALEX_SCAN
agm002337818
Pr2GaOs2
data_[Pr4Ga2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3108] _cell_length_b [5.3831] _cell_length_c [9.2908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr2GaOs2] _chemical_formula_sum '[Pr4 Ga2 Os4]' _cell_volume [215.5943] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.1988 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 Os Os2 4 0.0000 0.2751 0.5000 1 ]