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alldb_clean

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8.78k
ALEX_PBE
agm003964759
WCl3
data_[W3Cl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8550] _cell_length_b [8.8550] _cell_length_c [3.3320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [WCl3] _chemical_formula_sum '[W3 Cl9]' _cell_volume [226.2594] _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 [ W W0 3 -0.0000 -0.0000 0.0000 1 Cl Cl1 9 0.0000 0.5000 0.0000 1 ]
OQMD
348408
YbCr3
data_[Yb1Cr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9604] _cell_length_b [3.9604] _cell_length_c [3.9604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YbCr3] _chemical_formula_sum '[Yb1 Cr3]' _cell_volume [62.1163] _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 [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Cr Cr1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003804678
CaMnBr2
data_[Ca2Mn2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7105] _cell_length_b [3.6953] _cell_length_c [18.2968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CaMnBr2] _chemical_formula_sum '[Ca2 Mn2 Br4]' _cell_volume [250.8701] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.4305 1 Mn Mn1 2 0.5000 0.0000 0.0632 1 Br Br2 2 0.0000 0.0000 0.1573 1 Br Br3 2 0.5000 0.0000 0.8493 1 ]
ALEX_PBE
agm001745282
YCrIO2
data_[Y1Cr1I1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1721] _cell_length_b [4.1721] _cell_length_c [5.1222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YCrIO2] _chemical_formula_sum '[Y1 Cr1 I1 O2]' _cell_volume [89.1616] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002838550
Na2HS
data_[Na8H4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.2058] _cell_length_b [7.2058] _cell_length_c [5.0666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2HS] _chemical_formula_sum '[Na8 H4 S4]' _cell_volume [263.0741] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.1727 0.2500 0.6250 1 H H1 4 0.0000 0.0000 0.5000 1 S S2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001226143
TbGd2Sn
data_[Tb1Gd2Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Gd 1.2000 1.8000 1.0750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8265] _cell_length_b [4.8265] _cell_length_c [4.8848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbGd2Sn] _chemical_formula_sum '[Tb1 Gd2 Sn1]' _cell_volume [113.7906] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.5000 1 Gd Gd1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002207717
ErInCu2
data_[Er2In2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.4581] _cell_length_b [4.4581] _cell_length_c [8.1907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ErInCu2] _chemical_formula_sum '[Er2 In2 Cu4]' _cell_volume [140.9792] _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 [ Er Er0 2 0.3333 0.6667 0.2500 1 In In1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.3333 0.6667 0.5940 1 ]
ALEX_PBE
agm005000527
Tm2AlSiGe
data_[Tm4Al2Si2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.1352] _cell_length_b [4.0200] _cell_length_c [7.6369] _cell_angle_alpha [90.0000] _cell_angle_beta [111.4292] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tm2AlSiGe] _chemical_formula_sum '[Tm4 Al2 Si2 Ge2]' _cell_volume [203.9082] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.1308 0.2500 0.4057 1 Tm Tm1 2 0.4491 0.7500 0.8048 1 Al Al2 2 0.1517 0.7500 0.0440 1 Si Si3 2 0.1617 0.2500 0.8168 1 Ge Ge4 2 0.4078 0.7500 0.3861 1 ]
JARVIS-DFT
JVASP-114692
TlHC
data_[Tl1H1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0490] _cell_length_b [4.0490] _cell_length_c [3.0808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TlHC] _chemical_formula_sum '[Tl1 H1 C1]' _cell_volume [43.7410] _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 0.6667 0.3333 0.0000 1 H H1 1 0.3333 0.6667 0.0000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004863792
Ac2LaPuSb4
data_[Ac2La1Pu1Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Pu 1.2800 1.7500 0.9675 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [8.0795] _cell_length_b [4.6759] _cell_length_c [8.0874] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4969] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac2LaPuSb4] _chemical_formula_sum '[Ac2 La1 Pu1 Sb4]' _cell_volume [288.0132] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Ac Ac1 1 0.5000 0.0000 0.5000 1 Ac Ac2 1 0.5000 0.5000 0.0000 1 Pu Pu3 1 0.0000 0.5000 0.5000 1 Sb Sb4 2 0.2315 0.0000 0.7385 1 Sb Sb5 2 0.2356 0.5000 0.2503 1 ]
ALEX_PBE
agm001527102
YTaP2Os
data_[Y1Ta1P2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7584] _cell_length_b [4.7584] _cell_length_c [4.8489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YTaP2Os] _chemical_formula_sum '[Y1 Ta1 P2 Os1]' _cell_volume [109.7919] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Ta Ta1 1 0.5000 0.5000 0.0000 1 P P2 2 0.0000 0.5000 0.0000 1 Os Os3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002181939
RbAu3S2
data_[Rb1Au3S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9800] _cell_length_b [5.9800] _cell_length_c [5.0948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [RbAu3S2] _chemical_formula_sum '[Rb1 Au3 S2]' _cell_volume [157.7845] _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 Au Au1 3 0.0000 0.5000 0.0000 1 S S2 2 0.3333 0.6667 0.6938 1 ]
ALEX_PBE
agm003683541
Pm12Si6Br
data_[Pm36Si18Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [14.1844] _cell_length_b [14.1844] _cell_length_c [10.2583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm12Si6Br] _chemical_formula_sum '[Pm36 Si18 Br3]' _cell_volume [1787.4147] _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 0.0000 0.3612 0.5000 1 Pm Pm1 18 0.0869 0.1737 0.3457 1 Si Si2 18 0.0543 0.5272 0.2805 1 Br Br3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001041406
PuNbC
data_[Pu4Nb4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Nb 1.6000 1.4500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.8608] _cell_length_b [5.3870] _cell_length_c [5.3739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [PuNbC] _chemical_formula_sum '[Pu4 Nb4 C4]' _cell_volume [198.6151] _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 [ Pu Pu0 4 0.1231 0.0541 0.2500 1 Nb Nb1 4 0.4060 0.5706 0.2500 1 C C2 4 0.3711 0.2500 0.0000 1 ]
ALEX_PBE
agm001103631
SmY3Cl
data_[Sm1Y3Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3186] _cell_length_b [5.3186] _cell_length_c [5.3186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SmY3Cl] _chemical_formula_sum '[Sm1 Y3 Cl1]' _cell_volume [150.4470] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Y Y1 3 0.0000 0.5000 0.5000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004572633
Cs2Ba(AgBr3)2
data_[Cs4Ba2Ag4Br12] 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 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.7608] _cell_length_b [8.4098] _cell_length_c [8.6572] _cell_angle_alpha [90.0000] _cell_angle_beta [118.7826] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Ba(AgBr3)2] _chemical_formula_sum '[Cs4 Ba2 Ag4 Br12]' _cell_volume [941.9005] _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 0.2324 0.5000 0.6962 1 Ba Ba1 2 0.0000 0.5000 0.0000 1 Ag Ag2 4 0.0539 0.0000 0.7003 1 Br Br3 8 0.0604 0.2506 0.3191 1 Br Br4 4 0.2439 0.5000 0.1294 1 ]
OQMD
1632700
YHfTeC
data_[Y2Hf2Te2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.6340] _cell_length_b [3.6340] _cell_length_c [13.7803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [YHfTeC] _chemical_formula_sum '[Y2 Hf2 Te2 C2]' _cell_volume [157.6037] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.6667 0.3333 0.6649 1 Hf Hf1 2 0.3333 0.6667 0.8460 1 Te Te2 1 0.3333 0.6667 0.5000 1 Te Te3 1 0.6667 0.3333 0.0000 1 C C4 2 0.0000 0.0000 0.2284 1 ]
MP
mp-999190
SmCoC2
data_[Sm2Co2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7083] _cell_length_b [4.5255] _cell_length_c [6.0465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SmCoC2] _chemical_formula_sum '[Sm2 Co2 C4]' _cell_volume [101.4718] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.9983 1 Co Co1 2 0.5000 0.0000 0.6117 1 C C2 4 0.5000 0.1524 0.3025 1 ]
OQMD
366958
Na2PmU
data_[Na8Pm4U4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 U 1.3800 1.7500 0.9913 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8316] _cell_length_b [7.8316] _cell_length_c [7.8316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2PmU] _chemical_formula_sum '[Na8 Pm4 U4]' _cell_volume [480.3438] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Pm Pm1 4 0.0000 0.0000 0.5000 1 U U2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004340876
LiY2Te
data_[Li4Y8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4945] _cell_length_b [7.4945] _cell_length_c [7.4945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiY2Te] _chemical_formula_sum '[Li4 Y8 Te4]' _cell_volume [420.9479] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.0000 1 Y Y2 4 0.2500 0.2500 0.7500 1 Te Te3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002770260
MoN2Cl
data_[Mo3N6Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9926] _cell_length_b [2.9926] _cell_length_c [18.5064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MoN2Cl] _chemical_formula_sum '[Mo3 N6 Cl3]' _cell_volume [143.5325] _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 [ Mo Mo0 3 -0.0000 -0.0000 0.5000 1 N N1 6 0.0000 0.0000 0.1052 1 Cl Cl2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003555402
Ti4SeS3
data_[Ti8Se2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.1532] _cell_length_b [6.3734] _cell_length_c [6.8566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Ti4SeS3] _chemical_formula_sum '[Ti8 Se2 S6]' _cell_volume [312.5951] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.2063 0.2999 0.3225 1 Ti Ti1 2 0.0000 0.1411 0.9673 1 Ti Ti2 2 0.0000 0.8641 0.3309 1 Se Se3 2 0.0000 0.1476 0.5837 1 S S4 4 0.2326 0.6407 0.4837 1 S S5 2 0.0000 0.7777 0.9905 1 ]
OQMD
579950
PrTiSi
data_[Pr4Ti4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6801] _cell_length_b [6.6801] _cell_length_c [6.6801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrTiSi] _chemical_formula_sum '[Pr4 Ti4 Si4]' _cell_volume [298.0961] _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 Ti Ti1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004659508
Pr3Ho2ErTm6
data_[Pr6Ho4Er2Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1665] _cell_length_b [10.6741] _cell_length_c [11.7019] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0927] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr3Ho2ErTm6] _chemical_formula_sum '[Pr6 Ho4 Er2 Tm12]' _cell_volume [758.3170] _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 0.1668 0.5000 1 Pr Pr1 2 0.0000 0.5000 0.5000 1 Ho Ho2 4 0.0000 0.3334 0.0000 1 Er Er3 2 0.0000 0.0000 0.0000 1 Tm Tm4 8 0.2483 0.1666 0.2450 1 Tm Tm5 4 0.2484 0.5000 0.2451 1 ]
ALEX_PBE
agm003973632
Y2MoPt
data_[Y2Mo1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2737] _cell_length_b [3.2737] _cell_length_c [8.6515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Y2MoPt] _chemical_formula_sum '[Y2 Mo1 Pt1]' _cell_volume [92.7183] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.9406 1 Y Y1 1 0.5000 0.5000 0.3059 1 Mo Mo2 1 0.0000 0.0000 0.5459 1 Pt Pt3 1 0.5000 0.5000 0.7075 1 ]
OQMD
370826
GdAsOs2
data_[Gd4As4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4817] _cell_length_b [6.4817] _cell_length_c [6.4817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdAsOs2] _chemical_formula_sum '[Gd4 As4 Os8]' _cell_volume [272.3087] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.0000 0.5000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005608821
Sr2Zn5Cu3
data_[Sr2Zn5Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4229] _cell_length_b [4.4229] _cell_length_c [10.1215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2Zn5Cu3] _chemical_formula_sum '[Sr2 Zn5 Cu3]' _cell_volume [197.9946] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.7396 1 Zn Zn1 2 0.0000 0.5000 0.1351 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 Zn Zn3 1 0.5000 0.5000 0.0000 1 Zn Zn4 1 0.5000 0.5000 0.5000 1 Cu Cu5 2 0.0000 0.5000 0.3830 1 Cu Cu6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001352768
CaHoMgAg
data_[Ca4Ho4Mg4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4850] _cell_length_b [7.4850] _cell_length_c [7.4850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaHoMgAg] _chemical_formula_sum '[Ca4 Ho4 Mg4 Ag4]' _cell_volume [419.3503] _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 0.2500 0.2500 0.7500 1 Ho Ho1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004773401
LiAg2GeS4
data_[Li4Ag8Ge4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.1346] _cell_length_b [7.4097] _cell_length_c [10.9069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LiAg2GeS4] _chemical_formula_sum '[Li4 Ag8 Ge4 S16]' _cell_volume [576.5933] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 S S4 8 0.0000 0.0152 0.2293 1 S S5 8 0.2388 0.2500 0.4768 1 ]
MP
mp-638650
Pr7FeI12
data_[Pr21Fe3I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Fe 1.8300 1.4000 0.8525 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [16.1426] _cell_length_b [16.1426] _cell_length_c [11.0670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr7FeI12] _chemical_formula_sum '[Pr21 Fe3 I36]' _cell_volume [2497.5131] _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 18 0.0443 0.8866 0.3568 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 Fe Fe2 3 0.0000 0.0000 0.5000 1 I I3 18 0.0216 0.4338 0.1634 1 I I4 18 0.0515 0.8681 0.8401 1 ]
ALEX_PBE
agm004547106
SmDy2(ZnSi)2
data_[Sm3Dy6Zn6Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0815] _cell_length_b [4.0815] _cell_length_c [33.5437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmDy2(ZnSi)2] _chemical_formula_sum '[Sm3 Dy6 Zn6 Si6]' _cell_volume [483.9196] _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 [ Sm Sm0 3 0.0000 0.0000 0.0000 1 Dy Dy1 6 0.0000 0.0000 0.1225 1 Zn Zn2 6 0.0000 0.0000 0.3952 1 Si Si3 6 0.0000 0.0000 0.2692 1 ]
ALEX_SCAN
agm002263082
Tb2Co2Ni
data_[Tb4Co4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0957] _cell_length_b [4.9288] _cell_length_c [8.1470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb2Co2Ni] _chemical_formula_sum '[Tb4 Co4 Ni2]' _cell_volume [164.4617] _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 0.5000 0.1959 1 Co Co1 4 0.0000 0.2511 0.5000 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004594765
Pr6Ge2SeI3
data_[Pr12Ge4Se2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5603] _cell_length_b [13.0996] _cell_length_c [8.1718] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9809] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6Ge2SeI3] _chemical_formula_sum '[Pr12 Ge4 Se2 I6]' _cell_volume [769.7821] _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 8 0.2342 0.1688 0.1970 1 Pr Pr1 4 0.2287 0.5000 0.1972 1 Ge Ge2 4 0.0000 0.3336 0.0000 1 Se Se3 2 0.0000 0.0000 0.0000 1 I I4 4 0.0000 0.1679 0.5000 1 I I5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001253965
Tl12Se3I5
data_[Tl96Se24I40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [19.8753] _cell_length_b [19.8753] _cell_length_c [19.8753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Tl12Se3I5] _chemical_formula_sum '[Tl96 Se24 I40]' _cell_volume [7851.2630] _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 [ Tl Tl0 96 0.0100 0.0570 0.1653 1 Se Se1 24 0.0000 0.2500 0.1250 1 I I2 24 0.0000 0.2500 0.3750 1 I I3 16 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005675689
TcPtW
data_[Tc4Pt4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0077] _cell_length_b [11.5354] _cell_length_c [3.9780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TcPtW] _chemical_formula_sum '[Tc4 Pt4 W4]' _cell_volume [183.9056] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.0000 0.2499 0.7500 1 Pt Pt1 4 0.0000 0.4179 0.2500 1 W W2 4 0.0000 0.0911 0.2500 1 ]
ALEX_PBE
agm003665352
Pm7Nd4Y
data_[Pm14Nd8Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2130] _cell_length_b [6.0984] _cell_length_c [12.9665] _cell_angle_alpha [90.0000] _cell_angle_beta [117.6962] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm7Nd4Y] _chemical_formula_sum '[Pm14 Nd8 Y2]' _cell_volume [855.0982] _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 4 0.1320 0.0000 0.5014 1 Pm Pm1 4 0.2088 0.5000 0.9219 1 Pm Pm2 4 0.2470 0.5000 0.6821 1 Pm Pm3 2 0.0000 0.5000 0.0000 1 Nd Nd4 4 0.0605 0.5000 0.3264 1 Nd Nd5 4 0.1369 0.0000 0.7779 1 Y Y6 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-754931
TlVS
data_[Tl1V1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.8222] _cell_length_b [2.8222] _cell_length_c [5.6956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TlVS] _chemical_formula_sum '[Tl1 V1 S1]' _cell_volume [39.2864] _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 0.3333 0.6667 0.3542 1 V V1 1 0.6667 0.3333 0.7141 1 S S2 1 0.0000 0.0000 0.9316 1 ]
ALEX_PBE
agm006017708
Nd3SmS4
data_[Nd6Sm2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.0496] _cell_length_b [8.0456] _cell_length_c [7.0450] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4043] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [Nd3SmS4] _chemical_formula_sum '[Nd6 Sm2 S8]' _cell_volume [376.8785] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.3753 0.2500 1 Nd Nd1 2 0.5000 0.1255 0.2500 1 Nd Nd2 2 0.5000 0.3755 0.7500 1 Sm Sm3 2 0.0000 0.1254 0.7500 1 S S4 4 0.2463 0.1230 0.5001 1 S S5 4 0.2480 0.3730 0.9980 1 ]
ALEX_PBE
agm003012288
Ag2Rh2S
data_[Ag4Rh4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.9706] _cell_length_b [5.9706] _cell_length_c [4.7041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ag2Rh2S] _chemical_formula_sum '[Ag4 Rh4 S2]' _cell_volume [167.6900] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.1610 0.6610 0.5000 1 Rh Rh1 4 0.1619 0.3381 0.0000 1 S S2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001849466
PuHgPd
data_[Pu2Hg2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4558] _cell_length_b [3.4558] _cell_length_c [11.0551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuHgPd] _chemical_formula_sum '[Pu2 Hg2 Pd2]' _cell_volume [132.0239] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.9377 1 Hg Hg1 2 0.0000 0.0000 0.6336 1 Pd Pd2 2 0.0000 0.0000 0.2786 1 ]
ALEX_PBE
agm003601899
AcBRh
data_[Ac4B4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7283] _cell_length_b [6.9574] _cell_length_c [7.1520] _cell_angle_alpha [90.0000] _cell_angle_beta [120.3849] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [AcBRh] _chemical_formula_sum '[Ac4 B4 Rh4]' _cell_volume [245.8864] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1537 0.5675 0.3276 1 B B1 4 0.4286 0.1566 0.3071 1 Rh Rh2 4 0.4276 0.1303 0.6049 1 ]
ALEX_PBE
agm003600070
NaPdAu
data_[Na4Pd4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6997] _cell_length_b [4.4020] _cell_length_c [5.7251] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2757] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaPdAu] _chemical_formula_sum '[Na4 Pd4 Au4]' _cell_volume [215.0166] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1699 0.0000 0.0787 1 Pd Pd1 4 0.1612 0.0000 0.5677 1 Au Au2 4 0.0099 0.5000 0.2597 1 ]
ALEX_PBE
agm003335703
Ca2Al3Au4
data_[Ca8Al12Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.8967] _cell_length_b [15.8381] _cell_length_c [7.7161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ca2Al3Au4] _chemical_formula_sum '[Ca8 Al12 Au16]' _cell_volume [720.6140] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.0000 0.1049 0.5943 1 Al Al1 8 0.2500 0.2282 0.2500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Au Au3 8 0.0000 0.1824 0.9712 1 Au Au4 8 0.2500 0.0594 0.2500 1 ]
ALEX_PBE
agm001353688
LaGdAgOs
data_[La4Gd4Ag4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2045] _cell_length_b [7.2045] _cell_length_c [7.2045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaGdAgOs] _chemical_formula_sum '[La4 Gd4 Ag4 Os4]' _cell_volume [373.9452] _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 0.5000 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005952476
TiTl3I7
data_[Ti2Tl6I14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.3182] _cell_length_b [10.4597] _cell_length_c [8.7609] _cell_angle_alpha [90.0000] _cell_angle_beta [118.5693] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TiTl3I7] _chemical_formula_sum '[Ti2 Tl6 I14]' _cell_volume [991.3565] _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 0.4889 0.5000 0.9796 1 Tl Tl1 4 0.4963 0.3014 0.4833 1 Tl Tl2 2 0.4833 0.0000 0.9207 1 I I3 4 0.1257 0.1903 0.2056 1 I I4 4 0.3484 0.3142 0.7354 1 I I5 2 0.1570 0.0000 0.8456 1 I I6 2 0.3241 0.5000 0.1096 1 I I7 2 0.4809 0.0000 0.5459 1 ]
ALEX_PBE
agm006012799
SrCa3Ac8
data_[Sr2Ca6Ac16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [7.4123] _cell_length_b [12.5509] _cell_length_c [12.8223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SrCa3Ac8] _chemical_formula_sum '[Sr2 Ca6 Ac16]' _cell_volume [1192.8602] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.5000 0.2323 1 Ca Ca2 2 0.0000 0.0000 0.5000 1 Ac Ac3 8 0.0000 0.1674 0.2518 1 Ac Ac4 8 0.2475 0.2580 0.0000 1 ]
ALEX_PBE
agm002861166
ScTiN2
data_[Sc4Ti4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.7613] _cell_length_b [4.7613] _cell_length_c [9.4039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ScTiN2] _chemical_formula_sum '[Sc4 Ti4 N8]' _cell_volume [213.1903] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 N N2 8 0.2233 0.2500 0.1250 1 ]
ALEX_PBE
agm001187458
CeYRu4
data_[Ce4Y4Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5768] _cell_length_b [7.5768] _cell_length_c [7.5768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeYRu4] _chemical_formula_sum '[Ce4 Y4 Ru16]' _cell_volume [434.9765] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.5000 1 Ru Ru2 16 0.1251 0.1251 0.8749 1 ]
OQMD
1431884
HfTl2GaBr6
data_[Hf4Tl8Ga4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2612] _cell_length_b [11.2612] _cell_length_c [11.2612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfTl2GaBr6] _chemical_formula_sum '[Hf4 Tl8 Ga4 Br24]' _cell_volume [1428.0972] _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 [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Tl Tl1 8 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2352 1 ]
ALEX_PBE
agm001949453
HoErTe2
data_[Ho3Er3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3341] _cell_length_b [4.3341] _cell_length_c [21.1061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoErTe2] _chemical_formula_sum '[Ho3 Er3 Te6]' _cell_volume [343.3543] _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 3 0.0000 0.0000 0.0000 1 Er Er1 3 -0.0000 -0.0000 0.5000 1 Te Te2 6 0.0000 0.0000 0.2495 1 ]
ALEX_PBE
agm002269516
CaTl2F6
data_[Ca1Tl2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.4522] _cell_length_b [6.4522] _cell_length_c [3.7863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CaTl2F6] _chemical_formula_sum '[Ca1 Tl2 F6]' _cell_volume [136.5096] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.3333 0.6667 0.7422 1 F F2 6 0.1892 0.3784 0.2461 1 ]
OQMD
1501865
HoI2Cl
data_[Ho4I8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6375] _cell_length_b [12.4743] _cell_length_c [7.7729] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6807] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HoI2Cl] _chemical_formula_sum '[Ho4 I8 Cl4]' _cell_volume [701.5314] _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 0.1607 0.5000 1 I I1 8 0.2416 0.1755 0.2583 1 Cl Cl2 4 0.1842 0.0000 0.6987 1 ]
ALEX_PBE
agm004948473
PaCd2NiO6
data_[Pa2Cd4Ni2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7394] _cell_length_b [5.7256] _cell_length_c [5.4797] _cell_angle_alpha [90.0000] _cell_angle_beta [121.1898] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PaCd2NiO6] _chemical_formula_sum '[Pa2 Cd4 Ni2 O12]' _cell_volume [261.4009] _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 0.0000 1 Cd Cd1 4 0.2476 0.5000 0.7116 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0700 0.2332 0.3394 1 O O4 4 0.2411 0.5000 0.1050 1 ]
ALEX_PBE
agm003498804
Er6Co2Bi
data_[Er24Co8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.3637] _cell_length_b [9.6368] _cell_length_c [9.9688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er6Co2Bi] _chemical_formula_sum '[Er24 Co8 Bi4]' _cell_volume [899.5445] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.0000 0.2868 0.2353 1 Er Er1 8 0.1838 0.0000 0.1756 1 Er Er2 8 0.2142 0.1838 0.5000 1 Co Co3 4 0.0000 0.0000 0.3872 1 Co Co4 4 0.0000 0.1545 0.0000 1 Bi Bi5 2 0.0000 0.5000 0.0000 1 Bi Bi6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002554394
Cu3ReNi
data_[Cu3Re1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2671] _cell_length_b [4.2671] _cell_length_c [4.2671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cu3ReNi] _chemical_formula_sum '[Cu3 Re1 Ni1]' _cell_volume [77.6939] _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 3 0.0000 0.5000 0.5000 1 Re Re1 1 0.0000 0.0000 0.0000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004718700
Ce4PrY3S8
data_[Ce12Pr3Y9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9791] _cell_length_b [7.9791] _cell_length_c [19.6575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce4PrY3S8] _chemical_formula_sum '[Ce12 Pr3 Y9 S24]' _cell_volume [1083.8357] _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 9 0.0000 0.5000 0.0000 1 Ce Ce1 3 -0.0000 -0.0000 0.0000 1 Pr Pr2 3 0.0000 0.0000 0.5000 1 Y Y3 9 0.0000 0.5000 0.5000 1 S S4 18 0.0078 0.5039 0.7517 1 S S5 6 0.0000 0.0000 0.2464 1 ]
ALEX_PBE
agm005652957
Pr2Al5Ag4
data_[Pr8Al20Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.5432] _cell_length_b [9.6442] _cell_length_c [17.3700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Pr2Al5Ag4] _chemical_formula_sum '[Pr8 Al20 Ag16]' _cell_volume [928.5926] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0000 0.0000 0.3852 1 Al Al1 8 0.2500 0.2500 0.0000 1 Al Al2 8 0.2500 0.2500 0.2500 1 Al Al3 4 0.0000 0.0000 0.0000 1 Ag Ag4 16 0.0000 0.1628 0.1308 1 ]
ALEX_PBE
agm003058299
TlSnCl3
data_[Tl4Sn4Cl12] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.2284] _cell_length_b [6.2284] _cell_length_c [18.6096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TlSnCl3] _chemical_formula_sum '[Tl4 Sn4 Cl12]' _cell_volume [721.9132] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.5000 0.1513 1 Sn Sn1 2 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.7500 1 Cl Cl3 8 0.0000 0.2571 0.6135 1 Cl Cl4 4 0.0000 0.0000 0.2117 1 ]
ALEX_PBE
agm003755342
ScInHg4
data_[Sc4In4Hg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.4062] _cell_length_b [12.8971] _cell_length_c [6.3052] _cell_angle_alpha [90.0000] _cell_angle_beta [117.5943] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [ScInHg4] _chemical_formula_sum '[Sc4 In4 Hg16]' _cell_volume [605.8239] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0075 0.2500 1 In In1 4 0.0000 0.3834 0.2500 1 Hg Hg2 8 0.0952 0.1933 0.5791 1 Hg Hg3 8 0.1994 0.4038 0.8325 1 ]
ALEX_PBE
agm001140502
Sr2PdAu
data_[Sr2Pd1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8020] _cell_length_b [3.8020] _cell_length_c [7.5301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2PdAu] _chemical_formula_sum '[Sr2 Pd1 Au1]' _cell_volume [108.8499] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.5000 0.5000 0.2417 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 Au Au2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003355153
Li2Ni3H8
data_[Li4Ni6H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8384] _cell_length_b [5.0853] _cell_length_c [4.4663] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1716] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Ni3H8] _chemical_formula_sum '[Li4 Ni6 H16]' _cell_volume [188.4282] _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 0.2000 0.5000 0.6662 1 Ni Ni1 4 0.0000 0.2494 0.0000 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 H H3 8 0.0955 0.2267 0.3799 1 H H4 4 0.1067 0.0000 0.8941 1 H H5 4 0.1159 0.5000 0.0112 1 ]
ALEX_SCAN
agm002919043
Ba2InCu2
data_[Ba4In2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.1894] _cell_length_b [6.1894] _cell_length_c [7.6892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2InCu2] _chemical_formula_sum '[Ba4 In2 Cu4]' _cell_volume [294.5566] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2500 1 In In1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.3487 1 ]
ALEX_PBE
agm001642520
BaNaLa2Co
data_[Ba1Na1La2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3196] _cell_length_b [5.3196] _cell_length_c [6.2981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaNaLa2Co] _chemical_formula_sum '[Ba1 Na1 La2 Co1]' _cell_volume [178.2268] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Na Na1 1 0.0000 0.0000 0.5000 1 La La2 2 0.0000 0.5000 0.0000 1 Co Co3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003026785
V(ReAu)2
data_[V2Re4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9149] _cell_length_b [7.9149] _cell_length_c [2.7526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [V(ReAu)2] _chemical_formula_sum '[V2 Re4 Au4]' _cell_volume [172.4379] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.0000 1 Re Re1 4 0.1124 0.6124 0.5000 1 Au Au2 4 0.1821 0.3179 0.0000 1 ]
ALEX_PBE
agm005804324
TaNb3Au
data_[Ta8Nb24Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.7389] _cell_length_b [12.4995] _cell_length_c [4.8566] _cell_angle_alpha [90.0000] _cell_angle_beta [99.8294] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TaNb3Au] _chemical_formula_sum '[Ta8 Nb24 Au8]' _cell_volume [761.9606] _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 [ Ta Ta0 4 0.0000 0.0538 0.7500 1 Ta Ta1 4 0.0000 0.2078 0.2500 1 Nb Nb2 8 0.0637 0.4166 0.5620 1 Nb Nb3 8 0.1325 0.2164 0.7740 1 Nb Nb4 8 0.1833 0.0723 0.2938 1 Au Au5 8 0.1728 0.3825 0.1490 1 ]
ALEX_PBE
agm001931223
Pu2AsPt
data_[Pu6As3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0747] _cell_length_b [4.0747] _cell_length_c [20.7460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu2AsPt] _chemical_formula_sum '[Pu6 As3 Pt3]' _cell_volume [298.2943] _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 [ Pu Pu0 6 0.0000 0.0000 0.2486 1 As As1 3 0.0000 0.0000 0.0000 1 Pt Pt2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004869589
NdTl2GaSe4
data_[Nd4Tl8Ga4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.4013] _cell_length_b [8.7763] _cell_length_c [12.2945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [NdTl2GaSe4] _chemical_formula_sum '[Nd4 Tl8 Ga4 Se16]' _cell_volume [906.5104] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 Ga Ga3 4 0.2500 0.2500 0.2500 1 Se Se4 8 0.0000 0.0450 0.2569 1 Se Se5 8 0.2329 0.2500 0.4782 1 ]
ALEX_PBE
agm001382698
LiDyZrFe
data_[Li4Dy4Zr4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6367] _cell_length_b [6.6367] _cell_length_c [6.6367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiDyZrFe] _chemical_formula_sum '[Li4 Dy4 Zr4 Fe4]' _cell_volume [292.3215] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.2500 0.2500 0.2500 1 Zr Zr2 4 0.2500 0.2500 0.7500 1 Fe Fe3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002649322
In2HgBr
data_[In8Hg4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5025] _cell_length_b [7.5025] _cell_length_c [7.5025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [In2HgBr] _chemical_formula_sum '[In8 Hg4 Br4]' _cell_volume [422.3038] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003731799
MgCuPt3
data_[Mg2Cu2Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.4544] _cell_length_b [6.4544] _cell_length_c [4.6893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [MgCuPt3] _chemical_formula_sum '[Mg2 Cu2 Pt6]' _cell_volume [169.1824] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.3333 0.6667 0.7500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Pt Pt2 6 0.1974 0.3948 0.2500 1 ]
ALEX_SCAN
agm002233854
YPPd
data_[Y4P4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1111] _cell_length_b [4.1111] _cell_length_c [14.9220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YPPd] _chemical_formula_sum '[Y4 P4 Pd4]' _cell_volume [218.4120] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Y Y1 2 0.0000 0.0000 0.2500 1 P P2 4 0.3333 0.6667 0.8807 1 Pd Pd3 4 0.3333 0.6667 0.3686 1 ]
JARVIS-DFT
JVASP-114970
GeC2
data_[Ge2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.8026] _cell_length_b [2.4983] _cell_length_c [3.2223] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9519] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [GeC2] _chemical_formula_sum '[Ge2 C4]' _cell_volume [69.5717] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 2 0.4147 0.5000 0.8404 1 C C1 2 0.1100 0.0000 0.5637 1 C C2 2 0.1844 0.5000 0.5812 1 ]
ALEX_PBE
agm004577444
K2Zn(CuBr3)2
data_[K4Zn2Cu4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4136] _cell_length_b [7.4796] _cell_length_c [7.5882] _cell_angle_alpha [90.0000] _cell_angle_beta [121.3477] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Zn(CuBr3)2] _chemical_formula_sum '[K4 Zn2 Cu4 Br12]' _cell_volume [650.1805] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2361 0.5000 0.7095 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 Cu Cu2 4 0.0555 0.0000 0.7121 1 Br Br3 8 0.0488 0.2599 0.2873 1 Br Br4 4 0.2397 0.5000 0.1471 1 ]
ALEX_PBE
agm005561811
Pr3(InAg)2
data_[Pr6In4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.6668] _cell_length_b [22.5916] _cell_length_c [3.6028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr3(InAg)2] _chemical_formula_sum '[Pr6 In4 Ag4]' _cell_volume [379.8509] _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 0.1594 0.5000 1 Pr Pr1 2 0.0000 0.0000 0.5000 1 In In2 4 0.0000 0.4214 0.0000 1 Ag Ag3 4 0.0000 0.2851 0.0000 1 ]
ALEX_SCAN
agm002234640
LaSn5Pd
data_[La1Sn5Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7106] _cell_length_b [4.7106] _cell_length_c [7.8008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaSn5Pd] _chemical_formula_sum '[La1 Sn5 Pd1]' _cell_volume [173.1003] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.5000 0.3036 1 Sn Sn2 1 0.5000 0.5000 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003625967
CePuPt2
data_[Ce2Pu2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3656] _cell_length_b [3.9203] _cell_length_c [10.8393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CePuPt2] _chemical_formula_sum '[Ce2 Pu2 Pt4]' _cell_volume [185.5051] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.5000 0.0000 0.2577 1 Pu Pu1 2 0.0000 0.0000 0.9851 1 Pt Pt2 2 0.0000 0.0000 0.7146 1 Pt Pt3 2 0.5000 0.0000 0.5282 1 ]
ALEX_PBE
agm004875910
AcH8Ir2Au
data_[Ac3H24Ir6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.9578] _cell_length_b [4.9578] _cell_length_c [17.4014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [AcH8Ir2Au] _chemical_formula_sum '[Ac3 H24 Ir6 Au3]' _cell_volume [370.4173] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 -0.0000 0.5000 1 H H1 18 0.0328 0.7371 0.3807 1 H H2 6 0.0000 0.0000 0.1935 1 Ir Ir3 6 0.0000 0.0000 0.2894 1 Au Au4 3 -0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001994254
NpV2P
data_[Np4V8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1611] _cell_length_b [6.1611] _cell_length_c [6.1611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NpV2P] _chemical_formula_sum '[Np4 V8 P4]' _cell_volume [233.8733] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.0000 0.0000 1 V V1 8 0.2500 0.2500 0.2500 1 P P2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002031253
YIrRuPb
data_[Y2Ir2Ru2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0577] _cell_length_b [4.0577] _cell_length_c [9.3107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [YIrRuPb] _chemical_formula_sum '[Y2 Ir2 Ru2 Pb2]' _cell_volume [153.3000] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.7500 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.0000 0.5000 0.2500 1 Pb Pb3 2 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-83249
TiAsRh
data_[Ti1As1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.3501] _cell_length_b [4.7626] _cell_length_c [6.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TiAsRh] _chemical_formula_sum '[Ti1 As1 Rh1]' _cell_volume [166.3180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.7800 0.0000 0.7800 1 As As1 1 0.2200 0.0000 0.0000 1 Rh Rh2 1 0.0000 0.0000 0.2200 1 ]
ALEX_PBE
agm001360426
TbEuZnGa
data_[Tb4Eu4Zn4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3276] _cell_length_b [7.3276] _cell_length_c [7.3276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbEuZnGa] _chemical_formula_sum '[Tb4 Eu4 Zn4 Ga4]' _cell_volume [393.4444] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Eu Eu1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 Ga Ga3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002152514
UGeI
data_[U2Ge2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3129] _cell_length_b [4.3129] _cell_length_c [11.6005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [UGeI] _chemical_formula_sum '[U2 Ge2 I2]' _cell_volume [186.8718] _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 [ U U0 2 0.0000 0.0000 0.1563 1 Ge Ge1 2 0.3333 0.6667 0.9892 1 I I2 2 0.3333 0.6667 0.3327 1 ]
ALEX_PBE
agm005406339
CaYb6
data_[Ca2Yb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Yb 1.1000 1.7500 1.0840 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [9.2078] _cell_length_b [9.2078] _cell_length_c [9.2078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [CaYb6] _chemical_formula_sum '[Ca2 Yb12]' _cell_volume [780.6672] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Yb Yb1 12 0.0000 0.2500 0.5000 1 ]
ALEX_SCAN
agm001720610
TaTlN2F
data_[Ta1Tl1N2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0862] _cell_length_b [4.0862] _cell_length_c [4.1691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaTlN2F] _chemical_formula_sum '[Ta1 Tl1 N2 F1]' _cell_volume [69.6124] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 N N2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002775776
SiTcO2
data_[Si3Tc3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7310] _cell_length_b [2.7310] _cell_length_c [18.9241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SiTcO2] _chemical_formula_sum '[Si3 Tc3 O6]' _cell_volume [122.2322] _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 [ Si Si0 3 -0.0000 -0.0000 0.5000 1 Tc Tc1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1182 1 ]
QE_TB
JQE-615438
TiMnSn
data_[Ti1Mn1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.7328] _cell_length_b [2.7328] _cell_length_c [5.5585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TiMnSn] _chemical_formula_sum '[Ti1 Mn1 Sn1]' _cell_volume [35.9497] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.6667 0.3333 0.7090 1 Mn Mn1 1 0.0000 0.0000 0.9774 1 Sn Sn2 1 0.3333 0.6667 0.3136 1 ]
ALEX_PBE
agm004862337
Hf2ZrPaAs4
data_[Hf2Zr1Pa1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7328] _cell_length_b [3.9477] _cell_length_c [6.7650] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8500] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Hf2ZrPaAs4] _chemical_formula_sum '[Hf2 Zr1 Pa1 As4]' _cell_volume [169.1222] _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 Hf Hf1 1 0.5000 0.5000 0.0000 1 Zr Zr2 1 0.5000 0.0000 0.5000 1 Pa Pa3 1 0.0000 0.5000 0.5000 1 As As4 2 0.2520 0.5000 0.2412 1 As As5 2 0.2608 0.0000 0.7642 1 ]
OQMD
902800
PrMnIn
data_[Pr4Mn4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6324] _cell_length_b [6.6324] _cell_length_c [6.6324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrMnIn] _chemical_formula_sum '[Pr4 Mn4 In4]' _cell_volume [291.7482] _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 0.2500 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 In In2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004847334
HoPu2HfN4
data_[Ho1Pu2Hf1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.8735] _cell_length_b [3.3881] _cell_length_c [5.9126] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5865] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [HoPu2HfN4] _chemical_formula_sum '[Ho1 Pu2 Hf1 N4]' _cell_volume [110.8514] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.5000 0.5000 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 Pu Pu2 1 0.5000 0.5000 0.0000 1 Hf Hf3 1 0.5000 0.0000 0.5000 1 N N4 2 0.2666 0.0000 0.7403 1 N N5 2 0.2678 0.5000 0.2685 1 ]
ALEX_SCAN
agm002633974
TiAlI2
data_[Ti4Al4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0833] _cell_length_b [7.0833] _cell_length_c [7.0833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiAlI2] _chemical_formula_sum '[Ti4 Al4 I8]' _cell_volume [355.3901] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005112315
RbCuI2
data_[Rb3Cu3I6] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4493] _cell_length_b [4.4493] _cell_length_c [24.3131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [RbCuI2] _chemical_formula_sum '[Rb3 Cu3 I6]' _cell_volume [416.8332] _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 [ Rb Rb0 3 0.0000 0.0000 0.4996 1 Cu Cu1 3 0.0000 0.0000 0.6749 1 I I2 3 0.0000 0.0000 0.0577 1 I I3 3 0.0000 0.0000 0.2678 1 ]
ALEX_PBE
agm002423108
BeZnTc3
data_[Be1Zn1Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1395] _cell_length_b [4.1395] _cell_length_c [4.1395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeZnTc3] _chemical_formula_sum '[Be1 Zn1 Tc3]' _cell_volume [70.9329] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Tc Tc2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001793243
SiPbSe2Br
data_[Si1Pb1Se2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0077] _cell_length_b [5.0077] _cell_length_c [5.0801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SiPbSe2Br] _chemical_formula_sum '[Si1 Pb1 Se2 Br1]' _cell_volume [127.3959] _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 0.0000 1 Pb Pb1 1 0.5000 0.5000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004079944
SrZn2P
data_[Sr4Zn8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0767] _cell_length_b [7.0767] _cell_length_c [7.0767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrZn2P] _chemical_formula_sum '[Sr4 Zn8 P4]' _cell_volume [354.4043] _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 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 P P3 4 0.0000 0.0000 0.5000 1 ]
MP
mp-760001
Li11Ti12(NiO8)4
data_[Li33Ti36Ni12O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [11.9251] _cell_length_b [11.9251] _cell_length_c [14.5680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [Li11Ti12(NiO8)4] _chemical_formula_sum '[Li33 Ti36 Ni12 O96]' _cell_volume [1794.1403] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 9 0.0000 0.2516 0.5000 1 Li Li1 9 0.0000 0.4980 0.0000 1 Li Li2 9 0.0000 0.7480 0.5000 1 Li Li3 6 0.0000 0.0000 0.1266 1 Ti Ti4 18 0.0831 0.1688 0.6716 1 Ti Ti5 9 0.0000 0.4980 0.5000 1 Ti Ti6 9 0.0000 0.7593 0.0000 1 Ni Ni7 9 0.0000 0.2455 0.0000 1 Ni Ni8 3 0.0000 0.0000 0.5000 1 O O9 18 0.0097 0.5126 0.2606 1 O O10 18 0.0134 0.2581 0.7476 1 O O11 18 0.0139 0.7533 0.7453 1 O O12 18 0.0764 0.1575 0.4074 1 O O13 18 0.0835 0.9022 0.9176 1 O O14 6 0.0000 0.0000 0.2609 1 ]
ALEX_PBE
agm004694987
Na3MgSb3S8
data_[Na9Mg3Sb9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.6669] _cell_length_b [7.6669] _cell_length_c [20.7576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3MgSb3S8] _chemical_formula_sum '[Na9 Mg3 Sb9 S24]' _cell_volume [1056.6848] _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 [ Na Na0 9 0.0000 0.5000 0.5000 1 Mg Mg1 3 -0.0000 -0.0000 0.0000 1 Sb Sb2 9 0.0000 0.5000 0.0000 1 S S3 18 0.0099 0.5049 0.7378 1 S S4 6 0.0000 0.0000 0.2570 1 ]
OQMD
347715
AcO3
data_[Ac1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7387] _cell_length_b [3.7387] _cell_length_c [3.7387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AcO3] _chemical_formula_sum '[Ac1 O3]' _cell_volume [52.2605] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.0000 1 O O1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003867418
Y2ReHg
data_[Y4Re2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.4956] _cell_length_b [4.9858] _cell_length_c [10.8084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Y2ReHg] _chemical_formula_sum '[Y4 Re2 Hg2]' _cell_volume [188.3755] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.9623 1 Y Y1 2 0.0000 0.5000 0.7598 1 Re Re2 2 0.0000 0.5000 0.2422 1 Hg Hg3 2 0.0000 0.0000 0.5358 1 ]
ALEX_PBE
agm001330427
PuThCdOs
data_[Pu4Th4Cd4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2380] _cell_length_b [7.2380] _cell_length_c [7.2380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuThCdOs] _chemical_formula_sum '[Pu4 Th4 Cd4 Os4]' _cell_volume [379.1813] _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 [ Pu Pu0 4 0.2500 0.2500 0.2500 1 Th Th1 4 0.2500 0.2500 0.7500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005086592
NaCuAuF6
data_[Na2Cu2Au2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.4409] _cell_length_b [5.4409] _cell_length_c [9.3645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NaCuAuF6] _chemical_formula_sum '[Na2 Cu2 Au2 F12]' _cell_volume [240.0768] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.2500 1 Cu Cu1 2 0.3333 0.6667 0.7500 1 Au Au2 2 0.0000 0.0000 0.0000 1 F F3 12 0.0493 0.3536 0.6288 1 ]