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8.78k
ALEX_PBE
agm005111328
ThScSe2
data_[Th3Sc3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7768] _cell_length_b [3.7768] _cell_length_c [22.8701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ThScSe2] _chemical_formula_sum '[Th3 Sc3 Se6]' _cell_volume [282.5253] _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 [ Th Th0 3 0.0000 0.0000 0.3321 1 Sc Sc1 3 0.0000 0.0000 0.5018 1 Se Se2 3 0.0000 0.0000 0.7585 1 Se Se3 3 0.0000 0.0000 0.9075 1 ]
ALEX_PBE
agm001314530
PmHfOsRu
data_[Pm4Hf4Os4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Hf 1.3000 1.5500 0.8500 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7278] _cell_length_b [6.7278] _cell_length_c [6.7278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmHfOsRu] _chemical_formula_sum '[Pm4 Hf4 Os4 Ru4]' _cell_volume [304.5267] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.2500 1 Hf Hf1 4 0.2500 0.2500 0.7500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003418118
PmPr2Se3
data_[Pm2Pr4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2550] _cell_length_b [5.9917] _cell_length_c [12.7107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PmPr2Se3] _chemical_formula_sum '[Pm2 Pr4 Se6]' _cell_volume [324.0492] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.3312 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.5000 0.3369 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002098919
MgPtSe
data_[Mg1Pt1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9094] _cell_length_b [3.8317] _cell_length_c [5.3494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MgPtSe] _chemical_formula_sum '[Mg1 Pt1 Se1]' _cell_volume [59.6354] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.2949 1 Pt Pt1 1 0.5000 0.5000 0.0607 1 Se Se2 1 0.5000 0.5000 0.5913 1 ]
ALEX_PBE
agm005833117
ErH7Ru2
data_[Er2H14Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6028] _cell_length_b [8.4590] _cell_length_c [3.4514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ErH7Ru2] _chemical_formula_sum '[Er2 H14 Ru4]' _cell_volume [163.5766] _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 0.0000 0.0000 0.0000 1 H H1 8 0.1962 0.1331 0.5000 1 H H2 4 0.0000 0.2715 0.0000 1 Ru Ru3 4 0.0000 0.2985 0.5000 1 H H4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003010916
Hf(IrRu)2
data_[Hf2Ir4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5153] _cell_length_b [7.5153] _cell_length_c [2.8016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf(IrRu)2] _chemical_formula_sum '[Hf2 Ir4 Ru4]' _cell_volume [158.2349] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.1213 0.3787 0.0000 1 Ir Ir2 4 0.1765 0.6765 0.5000 1 ]
ALEX_SCAN
agm002321462
Tb6Bi2Os
data_[Tb6Bi2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.2449] _cell_length_b [8.2449] _cell_length_c [4.1688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tb6Bi2Os] _chemical_formula_sum '[Tb6 Bi2 Os1]' _cell_volume [245.4194] _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 3 0.0000 0.2346 0.5000 1 Tb Tb1 3 0.0000 0.6087 0.0000 1 Bi Bi2 2 0.3333 0.6667 0.5000 1 Os Os3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1758351
LaTa4(CuO4)3
data_[La2Ta8Cu6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.7067] _cell_length_b [7.7067] _cell_length_c [7.7067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [LaTa4(CuO4)3] _chemical_formula_sum '[La2 Ta8 Cu6 O24]' _cell_volume [457.7192] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Ta Ta1 8 0.2500 0.2500 0.2500 1 Cu Cu2 6 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.1868 0.2920 1 ]
ALEX_SCAN
agm002430117
TePdC3
data_[Te1Pd1C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0373] _cell_length_b [4.0373] _cell_length_c [4.0373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TePdC3] _chemical_formula_sum '[Te1 Pd1 C3]' _cell_volume [65.8049] _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 [ Te Te0 1 0.0000 0.0000 0.0000 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 C C2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005665178
Nd2AsS
data_[Nd2As1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1782] _cell_length_b [4.1782] _cell_length_c [5.9070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd2AsS] _chemical_formula_sum '[Nd2 As1 S1]' _cell_volume [103.1200] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.5000 1 Nd Nd1 1 0.5000 0.5000 0.0000 1 As As2 1 0.0000 0.0000 0.0000 1 S S3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003146988
YSiAu
data_[Y4Si4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2979] _cell_length_b [7.5201] _cell_length_c [7.7218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [YSiAu] _chemical_formula_sum '[Y4 Si4 Au4]' _cell_volume [249.5731] _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 4 0.0000 0.5000 0.2387 1 Si Si1 4 0.0000 0.1553 0.0000 1 Au Au2 4 0.0000 0.1853 0.5000 1 ]
ALEX_PBE
agm003384493
Na4Pu3S8
data_[Na8Pu6S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8619] _cell_length_b [11.2290] _cell_length_c [7.8466] _cell_angle_alpha [90.0000] _cell_angle_beta [133.7572] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na4Pu3S8] _chemical_formula_sum '[Na8 Pu6 S16]' _cell_volume [691.2468] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.0000 1 Na Na1 2 0.0000 0.0000 0.5000 1 Na Na2 2 0.0000 0.5000 0.0000 1 Pu Pu3 4 0.2500 0.2500 0.5000 1 Pu Pu4 2 0.0000 0.0000 0.0000 1 S S5 4 0.0000 0.2428 0.0000 1 S S6 4 0.0000 0.2497 0.5000 1 S S7 4 0.2276 0.0000 0.9997 1 S S8 4 0.2458 0.0000 0.4782 1 ]
ALEX_PBE
agm004550436
Li2Ho(CuAs)2
data_[Li6Ho3Cu6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1058] _cell_length_b [4.1058] _cell_length_c [22.8844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Ho(CuAs)2] _chemical_formula_sum '[Li6 Ho3 Cu6 As6]' _cell_volume [334.0901] _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 6 0.0000 0.0000 0.1438 1 Ho Ho1 3 0.0000 0.0000 0.0000 1 Cu Cu2 6 0.0000 0.0000 0.4347 1 As As3 6 0.0000 0.0000 0.2567 1 ]
ALEX_PBE
agm001365005
TbPaGaTc
data_[Tb4Pa4Ga4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0110] _cell_length_b [7.0110] _cell_length_c [7.0110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbPaGaTc] _chemical_formula_sum '[Tb4 Pa4 Ga4 Tc4]' _cell_volume [344.6141] _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 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Tc Tc3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003003471
Hf(CdNi)2
data_[Hf2Cd4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5722] _cell_length_b [6.5722] _cell_length_c [3.9736] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf(CdNi)2] _chemical_formula_sum '[Hf2 Cd4 Ni4]' _cell_volume [171.6333] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.1685 0.6685 0.5000 1 Ni Ni2 4 0.1293 0.3707 0.0000 1 ]
OQMD
322623
PaTc3
data_[Pa2Tc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.0800] _cell_length_b [6.0800] _cell_length_c [4.2523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PaTc3] _chemical_formula_sum '[Pa2 Tc6]' _cell_volume [136.1299] _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 0.3333 0.6667 0.7500 1 Tc Tc1 6 0.1662 0.3323 0.2500 1 ]
ALEX_PBE
agm004574158
Ac2Zr(PN3)2
data_[Ac6Zr3P6N18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7266] _cell_length_b [5.7266] _cell_length_c [16.6911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2Zr(PN3)2] _chemical_formula_sum '[Ac6 Zr3 P6 N18]' _cell_volume [474.0298] _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 6 0.0000 0.0000 0.2314 1 Zr Zr1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.4369 1 N N3 18 0.0150 0.5075 0.2536 1 ]
ALEX_PBE
agm006051069
Na(Np3S4)2
data_[Na4Np24S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.0234] _cell_length_b [11.0234] _cell_length_c [11.0234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na(Np3S4)2] _chemical_formula_sum '[Na4 Np24 S32]' _cell_volume [1339.5231] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Np Np1 24 0.0000 0.2500 0.2500 1 S S2 24 0.0000 0.0000 0.2535 1 S S3 8 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-707993
B2Pt
data_[B8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [3.6981] _cell_length_b [5.3594] _cell_length_c [6.0202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [B2Pt] _chemical_formula_sum '[B8 Pt4]' _cell_volume [119.3186] _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 [ B B0 8 0.2500 0.2500 0.2500 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002241734
EuSiAu
data_[Eu4Si4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7152] _cell_length_b [5.7645] _cell_length_c [8.2285] _cell_angle_alpha [90.0000] _cell_angle_beta [113.9359] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [EuSiAu] _chemical_formula_sum '[Eu4 Si4 Au4]' _cell_volume [247.7727] _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 [ Eu Eu0 4 0.2951 0.6249 0.1238 1 Si Si1 4 0.2958 0.1070 0.9738 1 Au Au2 4 0.1090 0.1253 0.2163 1 ]
ALEX_PBE
agm006020479
Tb(H2Pt)2
data_[Tb4H16Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0206] _cell_length_b [5.0206] _cell_length_c [13.3601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Tb(H2Pt)2] _chemical_formula_sum '[Tb4 H16 Pt8]' _cell_volume [336.7553] _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 0.0000 1 H H1 16 0.0302 0.7449 0.4072 1 Pt Pt2 8 0.1006 0.7500 0.6250 1 ]
OQMD
501647
TaBe2Re
data_[Ta4Be8Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8140] _cell_length_b [5.8140] _cell_length_c [5.8140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaBe2Re] _chemical_formula_sum '[Ta4 Be8 Re4]' _cell_volume [196.5319] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Be Be1 8 0.2500 0.2500 0.2500 1 Re Re2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003472965
Pr5Si2N
data_[Pr20Si8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.8085] _cell_length_b [12.5161] _cell_length_c [13.1930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pr5Si2N] _chemical_formula_sum '[Pr20 Si8 N4]' _cell_volume [959.1282] _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 0.0559 0.1277 1 Pr Pr1 8 0.0000 0.3371 0.1035 1 Pr Pr2 4 0.0000 0.2965 0.7500 1 Si Si3 8 0.0000 0.1733 0.5658 1 N N4 4 0.0000 0.2110 0.2500 1 ]
ALEX_PBE
agm003910520
Si2HgCl
data_[Si4Hg2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3836] _cell_length_b [4.3836] _cell_length_c [8.4203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Si2HgCl] _chemical_formula_sum '[Si4 Hg2 Cl2]' _cell_volume [161.8072] _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 [ Si Si0 4 0.0000 0.5000 0.2500 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005575615
Ca3Mg3Cd2
data_[Ca12Mg12Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.6353] _cell_length_b [17.2335] _cell_length_c [6.2664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ca3Mg3Cd2] _chemical_formula_sum '[Ca12 Mg12 Cd8]' _cell_volume [932.5449] _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 0.0325 0.6083 0.6133 1 Ca Ca1 4 0.1631 0.7500 0.1419 1 Mg Mg2 8 0.1785 0.5339 0.0970 1 Mg Mg3 4 0.1806 0.2500 0.1487 1 Cd Cd4 8 0.1154 0.1148 0.8814 1 ]
OQMD
776041
CrGaOsPt
data_[Cr4Ga4Os4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1235] _cell_length_b [6.1235] _cell_length_c [6.1235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrGaOsPt] _chemical_formula_sum '[Cr4 Ga4 Os4 Pt4]' _cell_volume [229.6191] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.2500 0.2500 0.2500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001345759
GdPaCuRe
data_[Gd4Pa4Cu4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9231] _cell_length_b [6.9231] _cell_length_c [6.9231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdPaCuRe] _chemical_formula_sum '[Gd4 Pa4 Cu4 Re4]' _cell_volume [331.8139] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Re Re3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002005922
LiTbZr2
data_[Li3Tb3Zr6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1154] _cell_length_b [3.1154] _cell_length_c [34.7799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiTbZr2] _chemical_formula_sum '[Li3 Tb3 Zr6]' _cell_volume [292.3471] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Tb Tb1 3 0.0000 0.0000 0.0000 1 Zr Zr2 6 0.0000 0.0000 0.0920 1 ]
ALEX_PBE
agm004947358
K2SnGeI6
data_[K4Sn2Ge2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1888] _cell_length_b [8.6435] _cell_length_c [14.3938] _cell_angle_alpha [90.0000] _cell_angle_beta [124.5148] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K2SnGeI6] _chemical_formula_sum '[K4 Sn2 Ge2 I12]' _cell_volume [839.4608] _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 0.2164 0.5853 0.7484 1 Sn Sn1 2 0.5000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 I I3 4 0.1312 0.7036 0.4466 1 I I4 4 0.2486 0.1902 0.4471 1 I I5 4 0.3522 0.5236 0.2429 1 ]
ALEX_PBE
agm003402200
Sr(CaP)2
data_[Sr8Ca16P16] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [9.9651] _cell_length_b [10.7907] _cell_length_c [11.5312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Sr(CaP)2] _chemical_formula_sum '[Sr8 Ca16 P16]' _cell_volume [1239.9580] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.0000 0.0000 0.0000 1 Ca Ca1 16 0.0000 0.0000 0.3559 1 P P2 16 0.0000 0.2209 0.5000 1 ]
ALEX_SCAN
agm002361198
EuAl2Ni2B
data_[Eu1Al2Ni2B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9672] _cell_length_b [3.9672] _cell_length_c [5.5715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [EuAl2Ni2B] _chemical_formula_sum '[Eu1 Al2 Ni2 B1]' _cell_volume [87.6873] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 1 0.0000 0.0000 0.5000 1 Al Al1 2 0.5000 0.5000 0.2542 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 B B3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1254031
KHfAgS3
data_[K4Hf4Ag4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8129] _cell_length_b [14.4164] _cell_length_c [10.0901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KHfAgS3] _chemical_formula_sum '[K4 Hf4 Ag4 S12]' _cell_volume [554.6355] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2588 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.4463 0.7500 1 S S3 8 0.0000 0.3788 0.5280 1 S S4 4 0.0000 0.0620 0.7500 1 ]
ALEX_PBE
agm003716006
TlGaSn3
data_[Tl1Ga1Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.4773] _cell_length_b [4.4773] _cell_length_c [8.1421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TlGaSn3] _chemical_formula_sum '[Tl1 Ga1 Sn3]' _cell_volume [163.2153] _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 0.0000 0.0000 0.0839 1 Ga Ga1 1 0.5000 0.5000 0.6884 1 Sn Sn2 2 0.0000 0.5000 0.4014 1 Sn Sn3 1 0.0000 0.0000 0.6887 1 ]
ALEX_PBE
agm001483948
Zr2SnCSe
data_[Zr2Sn1C1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4140] _cell_length_b [5.4140] _cell_length_c [4.9997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2SnCSe] _chemical_formula_sum '[Zr2 Sn1 C1 Se1]' _cell_volume [146.5441] _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 [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 C C3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1209080
CuPdSO
data_[Cu2Pd2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2019] _cell_length_b [3.2019] _cell_length_c [11.9989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [CuPdSO] _chemical_formula_sum '[Cu2 Pd2 S2 O2]' _cell_volume [106.5326] _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 [ Cu Cu0 2 0.3333 0.6667 0.2527 1 Pd Pd1 2 0.0000 0.0000 0.4930 1 S S2 2 0.3333 0.6667 0.6210 1 O O3 2 0.0000 0.0000 0.3210 1 ]
ALEX_PBE
agm003384450
Ho4Pu3Se8
data_[Ho8Pu6Se16] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5437] _cell_length_b [11.5629] _cell_length_c [8.1622] _cell_angle_alpha [90.0000] _cell_angle_beta [134.7881] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho4Pu3Se8] _chemical_formula_sum '[Ho8 Pu6 Se16]' _cell_volume [773.2225] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.2500 0.2500 0.0000 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 Ho Ho2 2 0.0000 0.0000 0.5000 1 Pu Pu3 4 0.2500 0.2500 0.5000 1 Pu Pu4 2 0.0000 0.5000 0.5000 1 Se Se5 4 0.0000 0.2483 0.5000 1 Se Se6 4 0.0000 0.2503 0.0000 1 Se Se7 4 0.2470 0.0000 0.4985 1 Se Se8 4 0.2477 0.0000 0.9932 1 ]
ALEX_PBE
agm001497278
La2TaInPd
data_[La2Ta1In1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4552] _cell_length_b [5.4552] _cell_length_c [5.0783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2TaInPd] _chemical_formula_sum '[La2 Ta1 In1 Pd1]' _cell_volume [151.1258] _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 2 0.0000 0.5000 0.0000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 In In2 1 0.0000 0.0000 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004540851
Rb2Cu(BrF)2
data_[Rb4Cu2Br4F4] 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 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6446] _cell_length_b [4.6446] _cell_length_c [15.9685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2Cu(BrF)2] _chemical_formula_sum '[Rb4 Cu2 Br4 F4]' _cell_volume [344.4839] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.3855 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.1526 1 F F3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004747198
NdZn2GeRu2
data_[Nd1Zn2Ge1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5647] _cell_length_b [4.5647] _cell_length_c [5.7075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdZn2GeRu2] _chemical_formula_sum '[Nd1 Zn2 Ge1 Ru2]' _cell_volume [118.9257] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.5000 1 Zn Zn1 2 0.5000 0.5000 0.2597 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001156161
TmPa2Tc
data_[Tm1Pa2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2986] _cell_length_b [3.2986] _cell_length_c [8.8662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmPa2Tc] _chemical_formula_sum '[Tm1 Pa2 Tc1]' _cell_volume [96.4709] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.5000 1 Pa Pa1 2 0.5000 0.5000 0.2024 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001708940
TiSI2O
data_[Ti1S1I2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 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 [5.5991] _cell_length_b [5.5991] _cell_length_c [3.6281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiSI2O] _chemical_formula_sum '[Ti1 S1 I2 O1]' _cell_volume [113.7422] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 S S1 1 0.0000 0.0000 0.0000 1 I I2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
OQMD
498235
ZnGaPb2
data_[Zn4Ga4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3050] _cell_length_b [7.3050] _cell_length_c [7.3050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnGaPb2] _chemical_formula_sum '[Zn4 Ga4 Pb8]' _cell_volume [389.8127] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002914443
Ca2La2Pd
data_[Ca4La4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0975] _cell_length_b [4.0975] _cell_length_c [20.1499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2La2Pd] _chemical_formula_sum '[Ca4 La4 Pd2]' _cell_volume [338.3107] _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 4 0.0000 0.0000 0.4188 1 La La1 4 0.0000 0.5000 0.2500 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003901824
ReMoW2
data_[Re3Mo3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8060] _cell_length_b [2.8060] _cell_length_c [28.1076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ReMoW2] _chemical_formula_sum '[Re3 Mo3 W6]' _cell_volume [191.6601] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 3 0.0000 0.0000 0.2493 1 Mo Mo1 3 0.0000 0.0000 0.5034 1 W W2 3 0.0000 0.0000 0.7504 1 W W3 3 0.0000 0.0000 0.9969 1 ]
OQMD
1436136
FeOs2
data_[Fe4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.0377] _cell_length_b [5.0377] _cell_length_c [8.1714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [FeOs2] _chemical_formula_sum '[Fe4 Os8]' _cell_volume [179.5939] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.3333 0.6667 0.6018 1 Os Os1 6 0.1737 0.3473 0.2500 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
MP
mp-1213719
Cs2O3
data_[Cs16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.8856] _cell_length_b [9.8856] _cell_length_c [9.8856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Cs2O3] _chemical_formula_sum '[Cs16 O24]' _cell_volume [966.0829] _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 [ Cs Cs0 16 0.0509 0.4491 0.5509 1 O O1 24 0.0000 0.2500 0.8043 1 ]
ALEX_PBE
agm005814353
Ac6OsN
data_[Ac6Os1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [7.0424] _cell_length_b [7.0424] _cell_length_c [7.1531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Ac6OsN] _chemical_formula_sum '[Ac6 Os1 N1]' _cell_volume [307.2357] _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 6 0.0000 0.3058 0.2723 1 Os Os1 1 0.0000 0.0000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005905324
K8BiTe2
data_[K16Bi2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.7586] _cell_length_b [9.0879] _cell_length_c [17.8151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [K8BiTe2] _chemical_formula_sum '[K16 Bi2 Te4]' _cell_volume [932.3271] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0000 0.2190 0.3487 1 K K1 4 0.0000 0.0000 0.1539 1 K K2 4 0.0000 0.2963 0.0000 1 Bi Bi3 2 0.0000 0.5000 0.5000 1 Te Te4 4 0.0000 0.5000 0.1966 1 ]
ALEX_PBE
agm006006715
Ce(Ho4Tm3)2
data_[Ce1Ho8Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [9.3074] _cell_length_b [9.3074] _cell_length_c [6.4652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Ce(Ho4Tm3)2] _chemical_formula_sum '[Ce1 Ho8 Tm6]' _cell_volume [485.0245] _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 [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Ho Ho1 6 0.0265 0.3393 0.9035 1 Ho Ho2 2 0.3333 0.6667 0.1799 1 Tm Tm3 6 0.0909 0.6798 0.5921 1 ]
ALEX_PBE
agm005438657
FeHg4Au
data_[Fe4Hg16Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1659] _cell_length_b [8.1659] _cell_length_c [8.1659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeHg4Au] _chemical_formula_sum '[Fe4 Hg16 Au4]' _cell_volume [544.5224] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Hg Hg1 16 0.1251 0.1251 0.6251 1 Au Au2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001961633
LuSc2Ta
data_[Lu3Sc6Ta3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1778] _cell_length_b [3.1778] _cell_length_c [31.8807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LuSc2Ta] _chemical_formula_sum '[Lu3 Sc6 Ta3]' _cell_volume [278.8106] _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 [ Lu Lu0 3 -0.0000 -0.0000 0.5000 1 Sc Sc1 6 0.0000 0.0000 0.2577 1 Ta Ta2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006085323
Ca6Cd5Pd
data_[Ca12Cd10Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3926] _cell_length_b [16.1575] _cell_length_c [7.4857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ca6Cd5Pd] _chemical_formula_sum '[Ca12 Cd10 Pd2]' _cell_volume [652.2364] _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 8 0.0000 0.1593 0.2431 1 Ca Ca1 4 0.0000 0.5000 0.2367 1 Cd Cd2 4 0.0000 0.3265 0.0000 1 Cd Cd3 4 0.0000 0.3305 0.5000 1 Cd Cd4 2 0.0000 0.0000 0.5000 1 Pd Pd5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002132385
LaScBr
data_[La6Sc6Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7147] _cell_length_b [5.7147] _cell_length_c [18.3555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaScBr] _chemical_formula_sum '[La6 Sc6 Br6]' _cell_volume [519.1331] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 -0.0000 -0.0000 0.5000 1 La La1 3 0.0000 0.0000 0.0000 1 Sc Sc2 6 0.0000 0.0000 0.3097 1 Br Br3 6 0.0000 0.0000 0.1640 1 ]
ALEX_PBE
agm004517603
Ba2Ga4Pd3Pt
data_[Ba2Ga4Pd3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5401] _cell_length_b [4.5401] _cell_length_c [10.5723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2Ga4Pd3Pt] _chemical_formula_sum '[Ba2 Ga4 Pd3 Pt1]' _cell_volume [217.9239] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7541 1 Ga Ga1 2 0.0000 0.5000 0.1168 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Ga Ga3 1 0.5000 0.5000 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.3751 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 Pt Pt6 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004388233
KLa2
data_[K1La2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2347] _cell_length_b [6.2347] _cell_length_c [3.4910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [KLa2] _chemical_formula_sum '[K1 La2]' _cell_volume [117.5183] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 La La1 2 0.3333 0.6667 0.7397 1 ]
ALEX_PBE
agm005482060
Ca5Re
data_[Ca10Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.5822] _cell_length_b [3.4703] _cell_length_c [19.6604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ca5Re] _chemical_formula_sum '[Ca10 Re2]' _cell_volume [380.8515] _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 0.2613 1 Ca Ca1 2 0.0000 0.0000 0.5283 1 Ca Ca2 2 0.5000 0.0000 0.3424 1 Ca Ca3 2 0.5000 0.0000 0.6577 1 Ca Ca4 2 0.5000 0.0000 0.9806 1 Re Re5 2 0.0000 0.0000 0.8963 1 ]
ALEX_PBE
agm001200950
AcLa2Cd
data_[Ac1La2Cd1] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1350] _cell_length_b [5.1350] _cell_length_c [5.2403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcLa2Cd] _chemical_formula_sum '[Ac1 La2 Cd1]' _cell_volume [138.1776] _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 2 0.0000 0.5000 0.0000 1 Ac Ac1 1 0.5000 0.5000 0.5000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002182703
Fe2NiS4
data_[Fe2Ni1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.3534] _cell_length_b [5.6010] _cell_length_c [5.8990] _cell_angle_alpha [114.4554] _cell_angle_beta [104.2011] _cell_angle_gamma [91.5739] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Fe2NiS4] _chemical_formula_sum '[Fe2 Ni1 S4]' _cell_volume [96.7247] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.3110 0.3078 0.5391 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 S S2 2 0.0915 0.4544 0.2361 1 S S3 2 0.3564 0.0154 0.7178 1 ]
ALEX_PBE
agm004785515
PrRe(O2F)2
data_[Pr1Re1O4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.7475] _cell_length_b [5.5283] _cell_length_c [5.6306] _cell_angle_alpha [87.4706] _cell_angle_beta [75.0203] _cell_angle_gamma [68.9087] _symmetry_Int_Tables_number [1] _chemical_formula_structural [PrRe(O2F)2] _chemical_formula_sum '[Pr1 Re1 O4 F2]' _cell_volume [132.9970] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.3952 0.1484 0.6824 1 Re Re1 1 0.2417 0.6907 0.2296 1 O O2 1 0.3213 0.3572 0.2993 1 O O3 1 0.3670 0.7771 0.4682 1 O O4 1 0.4537 0.8036 0.9698 1 O O5 1 0.8495 0.8955 0.3113 1 F F6 1 0.1303 0.5257 0.9251 1 F F7 1 0.8544 0.1890 0.7272 1 ]
ALEX_PBE
agm002856634
HfMo2I
data_[Hf4Mo8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.9601] _cell_length_b [3.9601] _cell_length_c [20.9080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfMo2I] _chemical_formula_sum '[Hf4 Mo8 I4]' _cell_volume [327.8899] _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 Mo Mo1 8 0.2197 0.2500 0.1250 1 I I2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006183186
ZnCd4
data_[Zn1Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1593] _cell_length_b [5.1593] _cell_length_c [5.1593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnCd4] _chemical_formula_sum '[Zn1 Cd4]' _cell_volume [137.3294] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0000 1 Cd Cd1 3 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004355434
KAuCl2
data_[K1Au1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5926] _cell_length_b [3.5926] _cell_length_c [7.3185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KAuCl2] _chemical_formula_sum '[K1 Au1 Cl2]' _cell_volume [94.4584] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.0000 1 Au Au1 1 0.5000 0.5000 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.2665 1 ]
ALEX_PBE
agm004703815
Ac4TmZn3O12
data_[Ac8Tm2Zn6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.1402] _cell_length_b [8.1402] _cell_length_c [8.1402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ac4TmZn3O12] _chemical_formula_sum '[Ac8 Tm2 Zn6 O24]' _cell_volume [539.3950] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2500 0.2500 0.2500 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Zn Zn2 6 0.0000 0.0000 0.5000 1 O O3 12 0.0000 0.0000 0.2594 1 O O4 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm003530042
Li2Ca8Ag
data_[Li4Ca16Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.2463] _cell_length_b [5.6188] _cell_length_c [7.4833] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7899] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Ca8Ag] _chemical_formula_sum '[Li4 Ca16 Ag2]' _cell_volume [770.5602] _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 0.1821 0.0000 0.7140 1 Ca Ca1 4 0.0228 0.0000 0.7839 1 Ca Ca2 4 0.0925 0.5000 0.4352 1 Ca Ca3 4 0.1570 0.5000 0.9645 1 Ca Ca4 4 0.2018 0.0000 0.3013 1 Ag Ag5 2 0.0000 0.5000 0.0000 1 ]
OQMD
859555
NdCdCo
data_[Nd4Cd4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5335] _cell_length_b [6.5335] _cell_length_c [6.5335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdCdCo] _chemical_formula_sum '[Nd4 Cd4 Co4]' _cell_volume [278.8987] _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 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 Co Co2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004145126
CaRhW2
data_[Ca2Rh2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2092] _cell_length_b [9.4410] _cell_length_c [2.7191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CaRhW2] _chemical_formula_sum '[Ca2 Rh2 W4]' _cell_volume [133.7239] _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 0.5000 1 Rh Rh1 2 0.0000 0.5000 0.5000 1 W W2 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm004569544
Pr2Nd2Sm4Mg
data_[Pr2Nd2Sm4Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5703] _cell_length_b [6.5737] _cell_length_c [7.6872] _cell_angle_alpha [74.4742] _cell_angle_beta [74.5303] _cell_angle_gamma [85.6279] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Pr2Nd2Sm4Mg] _chemical_formula_sum '[Pr2 Nd2 Sm4 Mg1]' _cell_volume [308.3090] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.2071 0.3695 0.1127 1 Nd Nd1 2 0.3710 0.8151 0.2196 1 Sm Sm2 2 0.1755 0.3265 0.5942 1 Sm Sm3 2 0.3310 0.7937 0.6919 1 Mg Mg4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005689832
TbMn2C3
data_[Tb4Mn8C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.6015] _cell_length_b [9.0282] _cell_length_c [4.8590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbMn2C3] _chemical_formula_sum '[Tb4 Mn8 C12]' _cell_volume [289.5933] _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 [ Tb Tb0 4 0.0000 0.2041 0.7500 1 Mn Mn1 8 0.1894 0.5000 0.0000 1 C C2 8 0.1067 0.0761 0.2500 1 C C3 4 0.0000 0.4135 0.2500 1 ]
ALEX_PBE
agm001745136
CdCoIO2
data_[Cd1Co1I1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 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 [3.9614] _cell_length_b [3.9614] _cell_length_c [5.8481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdCoIO2] _chemical_formula_sum '[Cd1 Co1 I1 O2]' _cell_volume [91.7722] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Co Co1 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
agm001587226
LiMnAs2O
data_[Li1Mn1As2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6453] _cell_length_b [4.6453] _cell_length_c [4.0173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiMnAs2O] _chemical_formula_sum '[Li1 Mn1 As2 O1]' _cell_volume [86.6876] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005651817
Dy4Ho5Er2
data_[Dy8Ho10Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.2933] _cell_length_b [3.6175] _cell_length_c [9.1302] _cell_angle_alpha [90.0000] _cell_angle_beta [102.6467] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy4Ho5Er2] _chemical_formula_sum '[Dy8 Ho10 Er4]' _cell_volume [686.2208] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0271 0.0000 0.7012 1 Dy Dy1 4 0.1715 0.5000 0.9171 1 Ho Ho2 4 0.1181 0.0000 0.1976 1 Ho Ho3 4 0.2492 0.0000 0.6701 1 Ho Ho4 2 0.0000 0.5000 0.0000 1 Er Er5 4 0.1141 0.5000 0.5062 1 ]
ALEX_SCAN
agm002152970
ThGeRu
data_[Th3Ge3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.1595] _cell_length_b [7.1595] _cell_length_c [4.0044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ThGeRu] _chemical_formula_sum '[Th3 Ge3 Ru3]' _cell_volume [177.7627] _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 [ Th Th0 3 0.0000 0.4062 0.0000 1 Ge Ge1 2 0.3333 0.6667 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Ru Ru3 3 0.0000 0.7651 0.5000 1 ]
ALEX_SCAN
agm003165913
ZnPt2Rh
data_[Zn1Pt2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7449] _cell_length_b [2.7449] _cell_length_c [7.4862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnPt2Rh] _chemical_formula_sum '[Zn1 Pt2 Rh1]' _cell_volume [56.4057] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.7458 1 Pt Pt1 1 0.0000 0.0000 0.2578 1 Rh Rh2 1 0.5000 0.5000 0.5087 1 Pt Pt3 1 0.5000 0.5000 0.9877 1 ]
ALEX_PBE
agm002913464
C2S2Br
data_[C4S4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5027] _cell_length_b [3.5027] _cell_length_c [14.2895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [C2S2Br] _chemical_formula_sum '[C4 S4 Br2]' _cell_volume [175.3124] _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 [ C C0 4 0.0000 0.5000 0.2500 1 S S1 4 0.0000 0.0000 0.3001 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005965614
Cr2FeCo5
data_[Cr4Fe2Co10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5107] _cell_length_b [3.5107] _cell_length_c [14.1107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cr2FeCo5] _chemical_formula_sum '[Cr4 Fe2 Co10]' _cell_volume [173.9131] _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 [ Cr Cr0 4 0.0000 0.0000 0.2492 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Co Co2 8 0.0000 0.5000 0.1263 1 Co Co3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005959010
Li5GaAs3
data_[Li20Ga4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.5364] _cell_length_b [6.0523] _cell_length_c [8.5668] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6782] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li5GaAs3] _chemical_formula_sum '[Li20 Ga4 As12]' _cell_volume [664.8790] _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 8 0.1655 0.2496 0.5762 1 Li Li1 8 0.1663 0.2531 0.0877 1 Li Li2 4 0.0000 0.2492 0.2500 1 Ga Ga3 4 0.0000 0.2637 0.7500 1 As As4 8 0.1633 0.4837 0.8296 1 As As5 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002232348
HoP2
data_[Ho4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5210] _cell_length_b [3.5744] _cell_length_c [9.6470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HoP2] _chemical_formula_sum '[Ho4 P8]' _cell_volume [224.8551] _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 0.1929 0.2500 0.1459 1 P P1 4 0.1146 0.2500 0.4501 1 P P2 4 0.1548 0.2500 0.8469 1 ]
ALEX_PBE
agm005976306
Y(PdPb)2
data_[Y2Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.8040] _cell_length_b [4.9181] _cell_length_c [10.0578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Y(PdPb)2] _chemical_formula_sum '[Y2 Pd4 Pb4]' _cell_volume [237.6302] _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 0.8251 1 Pd Pd1 2 0.0000 0.0000 0.0066 1 Pd Pd2 2 0.0000 0.0000 0.6705 1 Pb Pb3 2 0.0000 0.5000 0.1649 1 Pb Pb4 2 0.0000 0.5000 0.4931 1 ]
ALEX_PBE
agm004466299
TlIn
data_[Tl8In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.3217] _cell_length_b [7.6815] _cell_length_c [8.8784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [TlIn] _chemical_formula_sum '[Tl8 In8]' _cell_volume [499.3381] _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 4 0.1206 0.2641 0.9526 1 Tl Tl1 4 0.1769 0.6994 0.8305 1 In In2 4 0.0541 0.5818 0.1913 1 In In3 4 0.2276 0.0742 0.6218 1 ]
ALEX_PBE
agm001966169
CaSmSb2
data_[Ca3Sm3Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3958] _cell_length_b [4.3958] _cell_length_c [23.1151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaSmSb2] _chemical_formula_sum '[Ca3 Sm3 Sb6]' _cell_volume [386.8160] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 -0.0000 -0.0000 0.5000 1 Sm Sm1 3 0.0000 0.0000 0.0000 1 Sb Sb2 6 0.0000 0.0000 0.2521 1 ]
ALEX_PBE
agm005914183
Y4Se2S
data_[Y12Se6S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9301] _cell_length_b [3.9301] _cell_length_c [39.5329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y4Se2S] _chemical_formula_sum '[Y12 Se6 S3]' _cell_volume [528.8054] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.1313 1 Y Y1 6 0.0000 0.0000 0.2932 1 Se Se2 6 0.0000 0.0000 0.4182 1 S S3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004713455
Na4Tb3TlO8
data_[Na12Tb9Tl3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.8628] _cell_length_b [6.8628] _cell_length_c [16.8840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4Tb3TlO8] _chemical_formula_sum '[Na12 Tb9 Tl3 O24]' _cell_volume [688.6562] _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 Na Na1 3 -0.0000 -0.0000 0.5000 1 Tb Tb2 9 0.0000 0.5000 0.0000 1 Tl Tl3 3 -0.0000 -0.0000 0.0000 1 O O4 18 0.0056 0.5028 0.2598 1 O O5 6 0.0000 0.0000 0.2639 1 ]
ALEX_PBE
agm005563936
Ac5(AgRu)2
data_[Ac20Ag8Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.2717] _cell_length_b [8.3309] _cell_length_c [8.2413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ac5(AgRu)2] _chemical_formula_sum '[Ac20 Ag8 Ru8]' _cell_volume [1117.1713] _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 16 0.1221 0.1647 0.6620 1 Ac Ac1 4 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.2090 0.0000 0.0000 1 Ru Ru3 8 0.0000 0.1400 0.3609 1 ]
ALEX_PBE
agm002266901
Sr(CuPb)2
data_[Sr2Cu4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6792] _cell_length_b [6.6909] _cell_length_c [6.3534] _cell_angle_alpha [90.0000] _cell_angle_beta [117.8879] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr(CuPb)2] _chemical_formula_sum '[Sr2 Cu4 Pb4]' _cell_volume [250.9576] _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 Cu Cu1 4 0.0000 0.1928 0.5000 1 Pb Pb2 4 0.0977 0.5000 0.2775 1 ]
ALEX_PBE
agm003886001
YMn2Au
data_[Y2Mn4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1692] _cell_length_b [4.1692] _cell_length_c [8.5004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YMn2Au] _chemical_formula_sum '[Y2 Mn4 Au2]' _cell_volume [147.7545] _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 0.5000 1 Mn Mn1 4 0.0000 0.5000 0.2500 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003371747
Tb12Pm5Mg2
data_[Tb24Pm10Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.6059] _cell_length_b [9.2495] _cell_length_c [8.4811] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0016] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb12Pm5Mg2] _chemical_formula_sum '[Tb24 Pm10 Mg4]' _cell_volume [1223.4696] _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 8 0.1274 0.3079 0.6768 1 Tb Tb1 8 0.1453 0.1819 0.2384 1 Tb Tb2 4 0.0570 0.5000 0.3351 1 Tb Tb3 4 0.0762 0.0000 0.8788 1 Pm Pm4 4 0.2061 0.5000 0.0219 1 Pm Pm5 4 0.2328 0.0000 0.5723 1 Pm Pm6 2 0.0000 0.0000 0.5000 1 Mg Mg7 4 0.0000 0.3337 0.0000 1 ]
ALEX_PBE
agm001425877
CuAg2OF
data_[Cu1Ag2O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9358] _cell_length_b [4.9358] _cell_length_c [3.5979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuAg2OF] _chemical_formula_sum '[Cu1 Ag2 O1 F1]' _cell_volume [87.6509] _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 1 0.0000 0.0000 0.0000 1 Ag Ag1 2 0.0000 0.5000 0.0000 1 O O2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005481023
MgTa4Tc
data_[Mg4Ta16Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6607] _cell_length_b [7.6607] _cell_length_c [7.6607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgTa4Tc] _chemical_formula_sum '[Mg4 Ta16 Tc4]' _cell_volume [449.5822] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Ta Ta1 16 0.1245 0.3755 0.8755 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004927396
K2MgCuF6
data_[K8Mg4Cu4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1429] _cell_length_b [8.1429] _cell_length_c [8.1429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2MgCuF6] _chemical_formula_sum '[K8 Mg4 Cu4 F24]' _cell_volume [539.9244] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 F F3 24 0.0000 0.0000 0.2474 1 ]
ALEX_PBE
agm001003505
MgNpGe
data_[Mg4Np4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Np 1.3600 1.7500 1.0000 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8065] _cell_length_b [5.8633] _cell_length_c [7.6048] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0695] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MgNpGe] _chemical_formula_sum '[Mg4 Np4 Ge4]' _cell_volume [256.9399] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.2503 0.5000 1 Np Np1 4 0.1953 0.5000 0.1234 1 Ge Ge2 4 0.2035 0.0000 0.2503 1 ]
ALEX_PBE
agm005976871
Nd3SmIn3
data_[Nd12Sm4In12] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [9.5775] _cell_length_b [9.5775] _cell_length_c [9.5775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Nd3SmIn3] _chemical_formula_sum '[Nd12 Sm4 In12]' _cell_volume [878.5216] _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 0.0732 0.5732 0.9268 1 Nd Nd1 4 0.1739 0.1739 0.1739 1 Nd Nd2 4 0.1751 0.8249 0.3249 1 Sm Sm3 4 0.0752 0.4248 0.5752 1 In In4 12 0.0008 0.7482 0.6275 1 ]
ALEX_PBE
agm004637358
Na3Pa(VSe3)2
data_[Na6Pa2V4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pa 1.5000 1.8000 1.0400 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6196] _cell_length_b [11.0797] _cell_length_c [7.5578] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5874] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Pa(VSe3)2] _chemical_formula_sum '[Na6 Pa2 V4 Se12]' _cell_volume [533.9294] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1695 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Pa Pa2 2 0.0000 0.0000 0.0000 1 V V3 4 0.0000 0.3714 0.0000 1 Se Se4 8 0.2496 0.3200 0.7938 1 Se Se5 4 0.2364 0.5000 0.2387 1 ]
ALEX_PBE
agm004263599
ZnCuRh2
data_[Zn2Cu2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.8328] _cell_length_b [4.5551] _cell_length_c [8.6099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ZnCuRh2] _chemical_formula_sum '[Zn2 Cu2 Rh4]' _cell_volume [111.1013] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.0000 1 Cu Cu1 2 0.0000 0.5000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.2491 1 ]
ALEX_PBE
agm004967321
Na2TbRuO6
data_[Na4Tb2Ru2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6289] _cell_length_b [5.7539] _cell_length_c [9.7881] _cell_angle_alpha [90.0000] _cell_angle_beta [124.6376] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2TbRuO6] _chemical_formula_sum '[Na4 Tb2 Ru2 O12]' _cell_volume [260.8284] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2590 0.0403 0.2496 1 Tb Tb1 2 0.0000 0.0000 0.5000 1 Ru Ru2 2 0.5000 0.0000 0.0000 1 O O3 4 0.1838 0.0271 0.7725 1 O O4 4 0.2694 0.6838 0.5440 1 O O5 4 0.3713 0.2260 0.5498 1 ]
ALEX_PBE
agm005179409
TbYErSc
data_[Tb2Y2Er2Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.9337] _cell_length_b [4.9337] _cell_length_c [9.7581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TbYErSc] _chemical_formula_sum '[Tb2 Y2 Er2 Sc2]' _cell_volume [237.5272] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.2500 1 Y Y1 2 0.0000 0.0000 0.5000 1 Er Er2 2 0.0000 0.0000 0.0000 1 Sc Sc3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm004206809
ScCdCu2
data_[Sc2Cd2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1570] _cell_length_b [4.1570] _cell_length_c [7.7410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ScCdCu2] _chemical_formula_sum '[Sc2 Cd2 Cu4]' _cell_volume [133.7702] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Cd Cd1 2 0.0000 0.5000 0.2500 1 Cu Cu2 2 0.0000 0.0000 0.5000 1 Cu Cu3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm004498193
K2Mg3ZrF12
data_[K6Mg9Zr3F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3410] _cell_length_b [7.3410] _cell_length_c [19.2983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2Mg3ZrF12] _chemical_formula_sum '[K6 Mg9 Zr3 F36]' _cell_volume [900.6540] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.0000 0.0000 0.4144 1 Mg Mg1 9 0.0000 0.5000 0.5000 1 Zr Zr2 3 0.0000 0.0000 0.0000 1 F F3 18 0.0693 0.5346 0.6068 1 F F4 18 0.0696 0.5348 0.8501 1 ]
ALEX_PBE
agm002430589
BaMn3C
data_[Ba1Mn3C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2037] _cell_length_b [4.2037] _cell_length_c [4.2037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaMn3C] _chemical_formula_sum '[Ba1 Mn3 C1]' _cell_volume [74.2851] _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 Mn Mn1 3 0.0000 0.0000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-854539
ZnTe
data_[Zn8Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.4229] _cell_length_b [6.4229] _cell_length_c [6.4229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ZnTe] _chemical_formula_sum '[Zn8 Te8]' _cell_volume [264.9724] _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 [ Zn Zn0 8 0.0000 0.0000 0.5000 1 Te Te1 8 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002152832
HoGeTe
data_[Ho2Ge2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9704] _cell_length_b [3.9704] _cell_length_c [9.0478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [HoGeTe] _chemical_formula_sum '[Ho2 Ge2 Te2]' _cell_volume [142.6268] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.5000 0.7412 1 Ge Ge1 2 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.5000 0.3759 1 ]