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alldb_clean

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8.78k
ALEX_PBE
agm003985868
CdTcSb2
data_[Cd1Tc1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2468] _cell_length_b [3.2468] _cell_length_c [8.4783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CdTcSb2] _chemical_formula_sum '[Cd1 Tc1 Sb2]' _cell_volume [89.3754] _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 0.7055 1 Tc Tc1 1 0.0000 0.0000 0.4879 1 Sb Sb2 1 0.0000 0.0000 0.9898 1 Sb Sb3 1 0.5000 0.5000 0.3167 1 ]
ALEX_PBE
agm004038334
CaP2Cl
data_[Ca2P4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.7503] _cell_length_b [9.4070] _cell_length_c [4.9113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CaP2Cl] _chemical_formula_sum '[Ca2 P4 Cl2]' _cell_volume [219.4684] _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 0.5000 0.5000 1 P P1 4 0.2500 0.2500 0.0000 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005753863
TiVRh6
data_[Ti1V1Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8297] _cell_length_b [3.8297] _cell_length_c [7.6697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiVRh6] _chemical_formula_sum '[Ti1 V1 Rh6]' _cell_volume [112.4910] _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 0.0000 0.0000 0.0000 1 V V1 1 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.5000 0.2552 1 Rh Rh3 1 0.5000 0.5000 0.0000 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002139341
Rb2AuBr6
data_[Rb8Au4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.2938] _cell_length_b [10.2938] _cell_length_c [10.2938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2AuBr6] _chemical_formula_sum '[Rb8 Au4 Br24]' _cell_volume [1090.7637] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Au Au1 4 0.0000 0.0000 0.0000 1 Br Br2 24 0.0000 0.0000 0.2485 1 ]
ALEX_PBE
agm003293083
Ac6Pr5
data_[Ac12Pr10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0745] _cell_length_b [14.1878] _cell_length_c [6.5072] _cell_angle_alpha [90.0000] _cell_angle_beta [115.6116] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6Pr5] _chemical_formula_sum '[Ac12 Pr10]' _cell_volume [921.9775] _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 0.1884 0.1437 0.6272 1 Ac Ac1 4 0.1889 0.0000 0.1121 1 Pr Pr2 4 0.0000 0.2333 0.0000 1 Pr Pr3 4 0.0000 0.3727 0.5000 1 Pr Pr4 2 0.0000 0.5000 0.0000 1 ]
MP
mp-1072085
CeSi5
data_[Ce2Si10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7729] _cell_length_b [6.0465] _cell_length_c [9.2772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CeSi5] _chemical_formula_sum '[Ce2 Si10]' _cell_volume [211.6370] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Si Si1 8 0.0000 0.1980 0.3289 1 Si Si2 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm001808022
TaSbTe2Pd
data_[Ta1Sb1Te2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1343] _cell_length_b [5.1343] _cell_length_c [4.9834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaSbTe2Pd] _chemical_formula_sum '[Ta1 Sb1 Te2 Pd1]' _cell_volume [131.3661] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006104595
KTl4Cl5
data_[K2Tl8Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5789] _cell_length_b [6.4744] _cell_length_c [22.9603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KTl4Cl5] _chemical_formula_sum '[K2 Tl8 Cl10]' _cell_volume [680.6733] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.1989 1 Tl Tl2 4 0.0000 0.0000 0.4006 1 Cl Cl3 4 0.0000 0.5000 0.2009 1 Cl Cl4 4 0.0000 0.5000 0.4037 1 Cl Cl5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002650587
MgCO2
data_[Mg4C4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.1979] _cell_length_b [5.1979] _cell_length_c [5.1979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgCO2] _chemical_formula_sum '[Mg4 C4 O8]' _cell_volume [140.4376] _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 C C1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003832487
Ca2ZnHg
data_[Ca6Zn3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1685] _cell_length_b [4.1685] _cell_length_c [24.0291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2ZnHg] _chemical_formula_sum '[Ca6 Zn3 Hg3]' _cell_volume [361.6025] _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 6 0.0000 0.0000 0.2527 1 Zn Zn1 3 -0.0000 -0.0000 0.0000 1 Hg Hg2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004458644
TlPd
data_[Tl16Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.5492] _cell_length_b [8.2342] _cell_length_c [14.0601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [TlPd] _chemical_formula_sum '[Tl16 Pd16]' _cell_volume [758.2204] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.0000 0.1868 0.5000 1 Pd Pd1 16 0.0000 0.0000 0.0963 1 ]
ALEX_SCAN
agm003078822
ScHIr3
data_[Sc4H4Ir12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.5917] _cell_length_b [7.7712] _cell_length_c [5.6113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [ScHIr3] _chemical_formula_sum '[Sc4 H4 Ir12]' _cell_volume [243.8352] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.2500 0.4814 1 Ir Ir1 8 0.2500 0.0006 0.2500 1 Ir Ir2 4 0.0000 0.2500 0.0026 1 H H3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm002357969
Sr2In3Pd
data_[Sr4In6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.1060] _cell_length_b [6.1060] _cell_length_c [9.3301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sr2In3Pd] _chemical_formula_sum '[Sr4 In6 Pd2]' _cell_volume [301.2513] _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 4 0.3333 0.6667 0.0561 1 In In1 6 0.1622 0.8378 0.7500 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005686891
LiTbPm
data_[Li2Tb2Pm2] 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 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6651] _cell_length_b [3.6651] _cell_length_c [12.8197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiTbPm] _chemical_formula_sum '[Li2 Tb2 Pm2]' _cell_volume [172.2090] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.4493 1 Tb Tb1 2 0.0000 0.5000 0.7115 1 Pm Pm2 2 0.0000 0.5000 0.1016 1 ]
ALEX_PBE
agm006055083
Tb4PrSc3
data_[Tb8Pr2Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3913] _cell_length_b [11.2217] _cell_length_c [12.6598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb4PrSc3] _chemical_formula_sum '[Tb8 Pr2 Sc6]' _cell_volume [481.7861] _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 0.0000 0.2399 0.3648 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.0000 0.5000 0.2355 1 Sc Sc3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001309859
AlGaNiRu
data_[Al4Ga4Ni4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9283] _cell_length_b [5.9283] _cell_length_c [5.9283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlGaNiRu] _chemical_formula_sum '[Al4 Ga4 Ni4 Ru4]' _cell_volume [208.3521] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.2500 0.2500 0.2500 1 Ga Ga1 4 0.2500 0.2500 0.7500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004695886
HoTl3Bi3S8
data_[Ho3Tl9Bi9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1744] _cell_length_b [8.1744] _cell_length_c [21.7785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoTl3Bi3S8] _chemical_formula_sum '[Ho3 Tl9 Bi9 S24]' _cell_volume [1260.2971] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.0000 0.5000 1 Tl Tl1 9 0.0000 0.5000 0.0000 1 Bi Bi2 9 0.0000 0.5000 0.5000 1 S S3 18 0.0092 0.5046 0.2368 1 S S4 6 0.0000 0.0000 0.2401 1 ]
ALEX_PBE
agm001395351
PmTmMgPd
data_[Pm4Tm4Mg4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3055] _cell_length_b [7.3055] _cell_length_c [7.3055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmTmMgPd] _chemical_formula_sum '[Pm4 Tm4 Mg4 Pd4]' _cell_volume [389.9043] _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 Tm Tm1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002244254
TbHgAu
data_[Tb3Hg3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.8253] _cell_length_b [7.8253] _cell_length_c [3.6891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TbHgAu] _chemical_formula_sum '[Tb3 Hg3 Au3]' _cell_volume [195.6364] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.3948 0.0000 1 Hg Hg1 3 0.0000 0.7243 0.5000 1 Au Au2 2 0.3333 0.6667 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004597041
Sm6Ni2PBr3
data_[Sm12Ni4P2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1027] _cell_length_b [12.2663] _cell_length_c [7.7657] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7327] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm6Ni2PBr3] _chemical_formula_sum '[Sm12 Ni4 P2 Br6]' _cell_volume [644.4329] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.2394 0.1727 0.1974 1 Sm Sm1 4 0.2198 0.5000 0.1964 1 Ni Ni2 4 0.0000 0.3327 0.0000 1 P P3 2 0.0000 0.0000 0.0000 1 Br Br4 4 0.0000 0.1606 0.5000 1 Br Br5 2 0.0000 0.5000 0.5000 1 ]
OQMD
1380875
KTmMnSe3
data_[K2Tm2Mn2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tm 1.2500 1.7500 1.0950 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.8260] _cell_length_b [4.1689] _cell_length_c [9.9132] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2720] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KTmMnSe3] _chemical_formula_sum '[K2 Tm2 Mn2 Se6]' _cell_volume [346.3636] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2191 0.2500 0.2451 1 Tm Tm1 2 0.3283 0.7500 0.8633 1 Mn Mn2 2 0.0847 0.2500 0.6113 1 Se Se3 2 0.1054 0.2500 0.8645 1 Se Se4 2 0.2151 0.7500 0.5443 1 Se Se5 2 0.4632 0.7500 0.1576 1 ]
ALEX_PBE
agm003315289
Pr5(HoTm)2
data_[Pr20Ho8Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [15.1984] _cell_length_b [12.9306] _cell_length_c [6.2397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Pr5(HoTm)2] _chemical_formula_sum '[Pr20 Ho8 Tm8]' _cell_volume [1226.2515] _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 0.0491 0.6976 0.7039 1 Pr Pr1 8 0.1439 0.1837 0.5493 1 Pr Pr2 4 0.2500 0.6744 0.4564 1 Ho Ho3 4 0.0000 0.0000 0.6172 1 Ho Ho4 4 0.2500 0.5567 0.9792 1 Tm Tm5 8 0.1358 0.0504 0.0524 1 ]
OQMD
1549034
HfIn(HgBr3)2
data_[Hf4In4Hg8Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2097] _cell_length_b [11.2097] _cell_length_c [11.2097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfIn(HgBr3)2] _chemical_formula_sum '[Hf4 In4 Hg8 Br24]' _cell_volume [1408.5728] _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 In In1 4 0.0000 0.0000 0.5000 1 Hg Hg2 8 0.2500 0.2500 0.2500 1 Br Br3 24 0.0000 0.0000 0.2325 1 ]
ALEX_PBE
agm002970768
Ga2CoSn2
data_[Ga4Co2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4027] _cell_length_b [6.4027] _cell_length_c [4.9420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ga2CoSn2] _chemical_formula_sum '[Ga4 Co2 Sn4]' _cell_volume [202.5927] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.1561 0.3439 0.0000 1 Co Co1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.1775 0.6775 0.5000 1 ]
ALEX_PBE
agm005882911
Ac3Nd2Hg
data_[Ac6Nd4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0160] _cell_length_b [18.8530] _cell_length_c [3.9789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ac3Nd2Hg] _chemical_formula_sum '[Ac6 Nd4 Hg2]' _cell_volume [451.2916] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.3155 0.0000 1 Ac Ac1 2 0.0000 0.5000 0.5000 1 Nd Nd2 4 0.0000 0.1376 0.5000 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
OQMD
1528166
Sr2Ca4YbPb3N2
data_[Sr4Ca8Yb2Pb6N4] 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 Yb 1.1000 1.7500 1.0840 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.9595] _cell_length_b [24.1669] _cell_length_c [5.2359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sr2Ca4YbPb3N2] _chemical_formula_sum '[Sr4 Ca8 Yb2 Pb6 N4]' _cell_volume [627.5507] _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 4 0.0000 0.0974 0.5000 1 Ca Ca1 4 0.0000 0.1975 0.0000 1 Ca Ca2 4 0.0000 0.4026 0.0000 1 Yb Yb3 2 0.0000 0.0000 0.0000 1 Pb Pb4 4 0.0000 0.2936 0.5000 1 Pb Pb5 2 0.0000 0.5000 0.5000 1 N N6 4 0.0000 0.1033 0.0000 1 ]
OQMD
443145
Ca2ThMo
data_[Ca8Th4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Th 1.3000 1.8000 1.0800 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6513] _cell_length_b [7.6513] _cell_length_c [7.6513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2ThMo] _chemical_formula_sum '[Ca8 Th4 Mo4]' _cell_volume [447.9173] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2500 0.2500 0.2500 1 Th Th1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003528398
Sm8CdPd2
data_[Sm16Cd2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4907] _cell_length_b [5.2554] _cell_length_c [6.9951] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0424] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm8CdPd2] _chemical_formula_sum '[Sm16 Cd2 Pd4]' _cell_volume [642.5614] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0304 0.0000 0.7754 1 Sm Sm1 4 0.0949 0.5000 0.4796 1 Sm Sm2 4 0.1769 0.5000 0.9986 1 Sm Sm3 4 0.1978 0.0000 0.3357 1 Cd Cd4 2 0.0000 0.5000 0.0000 1 Pd Pd5 4 0.1734 0.0000 0.7250 1 ]
ALEX_PBE
agm005967817
Sm3IrO7
data_[Sm12Ir4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.6871] _cell_length_b [10.7553] _cell_length_c [7.5517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [20] _chemical_formula_structural [Sm3IrO7] _chemical_formula_sum '[Sm12 Ir4 O28]' _cell_volume [624.3478] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.2332 0.2677 0.7550 1 Sm Sm1 4 0.0284 0.0000 0.0000 1 Ir Ir2 4 0.0009 0.5000 0.5000 1 O O3 8 0.1823 0.3751 0.0325 1 O O4 8 0.1995 0.3789 0.4760 1 O O5 4 0.0000 0.1309 0.2500 1 O O6 4 0.0000 0.1360 0.7500 1 O O7 4 0.0000 0.4319 0.7500 1 ]
QE_TB
JQE-221020
YHfBe2
data_[Y1Hf1Be2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.8155] _cell_length_b [2.8155] _cell_length_c [7.1477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YHfBe2] _chemical_formula_sum '[Y1 Hf1 Be2]' _cell_volume [56.6623] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5913 1 Hf Hf1 1 0.0000 0.0000 0.9357 1 Be Be2 1 0.0000 0.0000 0.3044 1 Be Be3 1 0.5000 0.5000 0.1785 1 ]
ALEX_PBE
agm004147096
KMn2Pb
data_[K3Mn6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.7492] _cell_length_b [4.7492] _cell_length_c [19.0980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [KMn2Pb] _chemical_formula_sum '[K3 Mn6 Pb3]' _cell_volume [373.0370] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.2517 1 Mn Mn1 3 0.0000 0.0000 0.0637 1 Mn Mn2 3 0.0000 0.0000 0.7371 1 Pb Pb3 3 0.0000 0.0000 0.4468 1 ]
OQMD
735756
ZrCr2Si
data_[Zr4Cr8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1245] _cell_length_b [6.1245] _cell_length_c [6.1245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrCr2Si] _chemical_formula_sum '[Zr4 Cr8 Si4]' _cell_volume [229.7247] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.2500 0.2500 0.2500 1 Si Si3 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-617694
BMo2
data_[B1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9229] _cell_length_b [4.0054] _cell_length_c [3.2678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BMo2] _chemical_formula_sum '[B1 Mo2]' _cell_volume [38.2576] _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 [ B B0 1 0.0000 0.0000 0.4000 1 Mo Mo1 2 0.0000 0.2000 0.0000 1 ]
ALEX_PBE
agm005962904
Pm2Te2S
data_[Pm8Te8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [8.1236] _cell_length_b [12.0096] _cell_length_c [6.4981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Pm2Te2S] _chemical_formula_sum '[Pm8 Te8 S4]' _cell_volume [633.9639] _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 8 0.2322 0.1035 0.0000 1 Te Te1 8 0.1296 0.3557 0.0000 1 S S2 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm004997403
LaDy2ErTm
data_[La4Dy8Er4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.3999] _cell_length_b [11.4875] _cell_length_c [7.2182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaDy2ErTm] _chemical_formula_sum '[La4 Dy8 Er4 Tm4]' _cell_volume [696.5092] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.2670 0.2500 1 Dy Dy1 8 0.1910 0.5000 0.0000 1 Er Er2 4 0.0000 0.0039 0.7500 1 Tm Tm3 4 0.0000 0.2820 0.7500 1 ]
OQMD
1295715
CuTePbF
data_[Cu4Te4Pb4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4237] _cell_length_b [22.9048] _cell_length_c [4.7905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CuTePbF] _chemical_formula_sum '[Cu4 Te4 Pb4 F4]' _cell_volume [375.6741] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.2017 0.2500 1 Pb Pb2 4 0.0000 0.4111 0.7500 1 F F3 4 0.0000 0.4199 0.2500 1 ]
ALEX_PBE
agm005909079
CaLa4Zn
data_[Ca1La4Zn1] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7529] _cell_length_b [3.7529] _cell_length_c [14.6602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaLa4Zn] _chemical_formula_sum '[Ca1 La4 Zn1]' _cell_volume [206.4817] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 La La1 2 0.0000 0.0000 0.3712 1 La La2 2 0.5000 0.5000 0.1943 1 Zn Zn3 1 0.5000 0.5000 0.5000 1 ]
OQMD
345338
PrS3
data_[Pr1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3089] _cell_length_b [4.3089] _cell_length_c [4.3089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PrS3] _chemical_formula_sum '[Pr1 S3]' _cell_volume [80.0022] _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 0.0000 0.0000 0.0000 1 S S1 3 0.0000 0.5000 0.5000 1 ]
OQMD
1228645
TbC
data_[Tb1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.5483] _cell_length_b [3.5483] _cell_length_c [3.0538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TbC] _chemical_formula_sum '[Tb1 C1]' _cell_volume [33.2988] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.3333 0.6667 0.0000 1 C C1 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm001364525
PmThInGa
data_[Pm4Th4In4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5743] _cell_length_b [7.5743] _cell_length_c [7.5743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmThInGa] _chemical_formula_sum '[Pm4 Th4 In4 Ga4]' _cell_volume [434.5320] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Th Th1 4 0.0000 0.0000 0.0000 1 In In2 4 0.2500 0.2500 0.7500 1 Ga Ga3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002340800
SrMn2H8Os
data_[Sr1Mn2H8Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5376] _cell_length_b [4.5376] _cell_length_c [6.5547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SrMn2H8Os] _chemical_formula_sum '[Sr1 Mn2 H8 Os1]' _cell_volume [116.8803] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Mn Mn1 2 0.3333 0.6667 0.8635 1 H H2 6 0.1726 0.3452 0.1584 1 H H3 2 0.3333 0.6667 0.5847 1 Os Os4 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003273224
Sc5Au3
data_[Sc20Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [10.8072] _cell_length_b [10.8072] _cell_length_c [5.5222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Sc5Au3] _chemical_formula_sum '[Sc20 Au12]' _cell_volume [644.9641] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 16 0.0816 0.2133 0.0000 1 Sc Sc1 4 0.0000 0.5000 0.2500 1 Au Au2 8 0.1608 0.3392 0.5000 1 Au Au3 4 0.0000 0.0000 0.2500 1 ]
OQMD
1552485
CaGaSiRh3
data_[Ca1Ga1Si1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.6835] _cell_length_b [5.6835] _cell_length_c [3.6602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CaGaSiRh3] _chemical_formula_sum '[Ca1 Ga1 Si1 Rh3]' _cell_volume [102.3920] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Ga Ga1 1 0.6667 0.3333 0.0000 1 Si Si2 1 0.3333 0.6667 0.0000 1 Rh Rh3 3 0.0085 0.5042 0.5000 1 ]
ALEX_PBE
agm004507884
Nd2ThGe3Pt4
data_[Nd2Th1Ge3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4054] _cell_length_b [4.4054] _cell_length_c [11.1729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2ThGe3Pt4] _chemical_formula_sum '[Nd2 Th1 Ge3 Pt4]' _cell_volume [216.8377] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.2140 1 Th Th1 1 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.8815 1 Ge Ge3 1 0.5000 0.5000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.6605 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005588238
Na2MnCl6
data_[Na4Mn2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6190] _cell_length_b [6.9719] _cell_length_c [11.3469] _cell_angle_alpha [90.0000] _cell_angle_beta [123.6541] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2MnCl6] _chemical_formula_sum '[Na4 Mn2 Cl12]' _cell_volume [435.8638] _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 0.2948 0.0898 0.7638 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.1134 0.0282 0.2298 1 Cl Cl3 4 0.2232 0.7239 0.0560 1 Cl Cl4 4 0.3323 0.1785 0.0530 1 ]
OQMD
413589
YLuCo2
data_[Y4Lu4Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Lu 1.2700 1.7500 1.0010 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5725] _cell_length_b [6.5725] _cell_length_c [6.5725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YLuCo2] _chemical_formula_sum '[Y4 Lu4 Co8]' _cell_volume [283.9219] _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 0.0000 0.0000 1 Lu Lu1 4 0.0000 0.0000 0.5000 1 Co Co2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004800650
Sc4InNi2Os
data_[Sc12In3Ni6Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6383] _cell_length_b [4.6383] _cell_length_c [23.1092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc4InNi2Os] _chemical_formula_sum '[Sc12 In3 Ni6 Os3]' _cell_volume [430.5628] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 6 0.0000 0.0000 0.1315 1 Sc Sc1 6 0.0000 0.0000 0.3848 1 In In2 3 0.0000 0.0000 0.0000 1 Ni Ni3 6 0.0000 0.0000 0.2494 1 Os Os4 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
747631
ZrBeRe2
data_[Zr4Be4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2453] _cell_length_b [6.2453] _cell_length_c [6.2453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrBeRe2] _chemical_formula_sum '[Zr4 Be4 Re8]' _cell_volume [243.5931] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 Re Re3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005920157
Mg2InBi2
data_[Mg4In2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.0446] _cell_length_b [4.5010] _cell_length_c [8.6598] _cell_angle_alpha [90.0000] _cell_angle_beta [113.3026] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Mg2InBi2] _chemical_formula_sum '[Mg4 In2 Bi4]' _cell_volume [287.9791] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.1174 0.7500 0.6297 1 Mg Mg1 2 0.4526 0.2500 0.2562 1 In In2 2 0.0286 0.7500 0.1756 1 Bi Bi3 2 0.2862 0.2500 0.5111 1 Bi Bi4 2 0.3078 0.7500 0.0021 1 ]
ALEX_PBE
agm005803389
FeAs6Os
data_[Fe4As24Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9630] _cell_length_b [8.4956] _cell_length_c [8.4890] _cell_angle_alpha [90.0000] _cell_angle_beta [134.7778] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [FeAs6Os] _chemical_formula_sum '[Fe4 As24 Os4]' _cell_volume [612.4283] _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 0.2500 0.2500 0.5000 1 As As1 8 0.0057 0.1491 0.3502 1 As As2 8 0.1490 0.3440 0.1545 1 As As3 4 0.1519 0.5000 0.7977 1 As As4 4 0.1594 0.5000 0.5071 1 Os Os5 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm001091464
Pu2PH
data_[Pu8P4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6473] _cell_length_b [6.6473] _cell_length_c [6.6473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pu2PH] _chemical_formula_sum '[Pu8 P4 H4]' _cell_volume [293.7253] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 8 0.2500 0.2500 0.2500 1 P P1 4 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.0000 0.5000 1 ]
OQMD
379384
LiTaAs2
data_[Li4Ta4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4480] _cell_length_b [6.4480] _cell_length_c [6.4480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiTaAs2] _chemical_formula_sum '[Li4 Ta4 As8]' _cell_volume [268.0826] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 As As2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005580638
Li15(Ca3Ga4)2
data_[Li60Ca24Ga32] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [13.3993] _cell_length_b [13.3993] _cell_length_c [13.3993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li15(Ca3Ga4)2] _chemical_formula_sum '[Li60 Ca24 Ga32]' _cell_volume [2405.7493] _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 32 0.1755 0.3245 0.1755 1 Li Li1 24 0.0000 0.2500 0.2500 1 Li Li2 4 0.0000 0.0000 0.0000 1 Ca Ca3 24 0.0000 0.0000 0.2809 1 Ga Ga4 32 0.1221 0.1221 0.1221 1 ]
ALEX_PBE
agm003045869
BeNiO
data_[Be4Ni4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4813] _cell_length_b [2.5678] _cell_length_c [4.8356] _cell_angle_alpha [90.0000] _cell_angle_beta [113.9841] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BeNiO] _chemical_formula_sum '[Be4 Ni4 O4]' _cell_volume [118.9076] _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 [ Be Be0 4 0.0371 0.0000 0.2393 1 Ni Ni1 4 0.2328 0.0000 0.7343 1 O O2 2 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005401635
Y(NiB)3
data_[Y2Ni6B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.5277] _cell_length_b [5.5277] _cell_length_c [5.5277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Y(NiB)3] _chemical_formula_sum '[Y2 Ni6 B6]' _cell_volume [168.9047] _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 0.0000 1 Ni Ni1 6 0.0000 0.5000 0.2500 1 B B2 6 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm001035258
PmInTe
data_[Pm6In6Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.8347] _cell_length_b [4.8347] _cell_length_c [31.2925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PmInTe] _chemical_formula_sum '[Pm6 In6 Te6]' _cell_volume [633.4349] _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 [ Pm Pm0 3 0.0000 0.0000 0.1778 1 Pm Pm1 3 0.0000 0.0000 0.7423 1 In In2 3 0.0000 0.0000 0.2969 1 In In3 3 0.0000 0.0000 0.4604 1 Te Te4 3 0.0000 0.0000 0.0233 1 Te Te5 3 0.0000 0.0000 0.5580 1 ]
QE_TB
JQE-81482
SrAsP
data_[Sr1As1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.9164] _cell_length_b [3.9164] _cell_length_c [3.8676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [SrAsP] _chemical_formula_sum '[Sr1 As1 P1]' _cell_volume [51.3740] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.6667 0.3333 0.6611 1 As As1 1 0.0000 0.0000 0.1313 1 P P2 1 0.3333 0.6667 0.2076 1 ]
ALEX_PBE
agm004105103
YAgW
data_[Y1Ag1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.9889] _cell_length_b [4.9889] _cell_length_c [2.8374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [YAgW] _chemical_formula_sum '[Y1 Ag1 W1]' _cell_volume [61.1580] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.6667 0.3333 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 W W2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm001276299
CePrEr
data_[Ce1Pr1Er1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.5510] _cell_length_b [3.5510] _cell_length_c [8.7568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CePrEr] _chemical_formula_sum '[Ce1 Pr1 Er1]' _cell_volume [95.6266] _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 0.3333 0.6667 0.6620 1 Pr Pr1 1 0.0000 0.0000 0.9966 1 Er Er2 1 0.6667 0.3333 0.3414 1 ]
ALEX_PBE
agm003410976
In3Ga2Hg
data_[In6Ga4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.8489] _cell_length_b [16.1781] _cell_length_c [3.1762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [In3Ga2Hg] _chemical_formula_sum '[In6 Ga4 Hg2]' _cell_volume [300.5388] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.3172 0.7942 1 In In1 2 0.0000 0.0000 0.7940 1 Ga Ga2 4 0.0000 0.1547 0.2843 1 Hg Hg3 2 0.0000 0.5000 0.3110 1 ]
ALEX_PBE
agm003547909
Bi3ClO3
data_[Bi18Cl6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.9227] _cell_length_b [6.9227] _cell_length_c [21.6632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Bi3ClO3] _chemical_formula_sum '[Bi18 Cl6 O18]' _cell_volume [899.0945] _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 [ Bi Bi0 18 0.0080 0.7178 0.1003 1 Cl Cl1 6 0.0000 0.0000 0.3327 1 O O2 18 0.0177 0.7118 0.2033 1 ]
OQMD
527357
KFe2Mo
data_[K4Fe8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4205] _cell_length_b [6.4205] _cell_length_c [6.4205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KFe2Mo] _chemical_formula_sum '[K4 Fe8 Mo4]' _cell_volume [264.6731] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Fe Fe1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005650968
Zn(Ni3Ir)2
data_[Zn4Ni24Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.7006] _cell_length_b [7.9210] _cell_length_c [7.0915] _cell_angle_alpha [90.0000] _cell_angle_beta [131.2374] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Zn(Ni3Ir)2] _chemical_formula_sum '[Zn4 Ni24 Ir8]' _cell_volume [451.9931] _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 0.0037 0.7500 1 Ni Ni1 8 0.0793 0.2125 0.5692 1 Ni Ni2 8 0.1478 0.3532 0.3300 1 Ni Ni3 8 0.2086 0.0789 0.2150 1 Ir Ir4 8 0.1464 0.3522 0.9633 1 ]
ALEX_PBE
agm001519784
TaReTc2Sn
data_[Ta1Re1Tc2Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7553] _cell_length_b [4.7553] _cell_length_c [4.8476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaReTc2Sn] _chemical_formula_sum '[Ta1 Re1 Tc2 Sn1]' _cell_volume [109.6183] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Tc Tc1 2 0.0000 0.5000 0.0000 1 Re Re2 1 0.0000 0.0000 0.5000 1 Sn Sn3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001384911
PmMgHgIr
data_[Pm4Mg4Hg4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9964] _cell_length_b [6.9964] _cell_length_c [6.9964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmMgHgIr] _chemical_formula_sum '[Pm4 Mg4 Hg4 Ir4]' _cell_volume [342.4775] _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 0.7500 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002342956
Li2ZnSi2
data_[Li8Zn4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.0984] _cell_length_b [4.0984] _cell_length_c [17.4355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Li2ZnSi2] _chemical_formula_sum '[Li8 Zn4 Si8]' _cell_volume [292.8612] _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 0.0000 0.0000 0.3266 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Si Si2 8 0.0000 0.0000 0.1692 1 ]
OQMD
481036
RbTh2Tl
data_[Rb4Th8Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0161] _cell_length_b [8.0161] _cell_length_c [8.0161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbTh2Tl] _chemical_formula_sum '[Rb4 Th8 Tl4]' _cell_volume [515.1024] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Th Th1 8 0.2500 0.2500 0.2500 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 ]
OQMD
446032
BaLi2Fe
data_[Ba4Li8Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0765] _cell_length_b [7.0765] _cell_length_c [7.0765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaLi2Fe] _chemical_formula_sum '[Ba4 Li8 Fe4]' _cell_volume [354.3743] _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 [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Li Li1 8 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1643512
GdV2AsC4
data_[Gd1V2As1C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.3933] _cell_length_b [3.3933] _cell_length_c [9.7694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [GdV2AsC4] _chemical_formula_sum '[Gd1 V2 As1 C4]' _cell_volume [97.4207] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.0000 0.0000 0.0000 1 V V1 2 0.3333 0.6667 0.7291 1 As As2 1 0.0000 0.0000 0.5000 1 C C3 2 0.3333 0.6667 0.1639 1 C C4 2 0.3333 0.6667 0.3137 1 ]
ALEX_PBE
agm005163551
Tb5Sm2TmMg
data_[Tb20Sm8Tm4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.4358] _cell_length_b [20.0727] _cell_length_c [10.5234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tb5Sm2TmMg] _chemical_formula_sum '[Tb20 Sm8 Tm4 Mg4]' _cell_volume [1148.2212] _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 8 0.0000 0.2113 0.5513 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Tb Tb2 4 0.0000 0.1188 0.2500 1 Tb Tb3 4 0.0000 0.4854 0.2500 1 Sm Sm4 8 0.0000 0.3852 0.5388 1 Tm Tm5 4 0.0000 0.2952 0.2500 1 Mg Mg6 4 0.0000 0.0952 0.7500 1 ]
ALEX_PBE
agm001279113
NaLiMg
data_[Na1Li1Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2706] _cell_length_b [3.2706] _cell_length_c [8.2524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [NaLiMg] _chemical_formula_sum '[Na1 Li1 Mg1]' _cell_volume [76.4465] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.3333 0.6667 0.6628 1 Li Li1 1 0.6667 0.3333 0.3161 1 Mg Mg2 1 0.0000 0.0000 0.0212 1 ]
QE_TB
JQE-539470
TeIr
data_[Te1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.0413] _cell_length_b [3.8816] _cell_length_c [3.9651] _cell_angle_alpha [90.5164] _cell_angle_beta [90.2189] _cell_angle_gamma [92.7210] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TeIr] _chemical_formula_sum '[Te1 Ir1]' _cell_volume [31.3799] _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 0.9662 0.4305 0.4517 1 Ir Ir1 1 0.9404 0.9922 0.9389 1 ]
ALEX_PBE
agm005783324
Ti(IBr3)2
data_[Ti4I8Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.9195] _cell_length_b [20.4259] _cell_length_c [8.5351] _cell_angle_alpha [90.0000] _cell_angle_beta [112.0226] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ti(IBr3)2] _chemical_formula_sum '[Ti4 I8 Br24]' _cell_volume [2572.8654] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.1465 0.2500 1 I I1 8 0.1439 0.4151 0.4764 1 Br Br2 8 0.0786 0.0806 0.1278 1 Br Br3 8 0.1032 0.2125 0.4582 1 Br Br4 8 0.1446 0.4998 0.7267 1 ]
ALEX_PBE
agm005912969
Pm5ZnSi2
data_[Pm20Zn4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.6736] _cell_length_b [7.6736] _cell_length_c [14.6396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Pm5ZnSi2] _chemical_formula_sum '[Pm20 Zn4 Si8]' _cell_volume [862.0366] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 16 0.1772 0.3228 0.1418 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.0000 0.0000 0.2500 1 Si Si3 8 0.1155 0.3845 0.5000 1 ]
OQMD
1055936
CeVNO
data_[Ce1V1N1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5366] _cell_length_b [3.5366] _cell_length_c [4.7845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeVNO] _chemical_formula_sum '[Ce1 V1 N1 O1]' _cell_volume [59.8441] _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 0.0000 1 V V1 1 0.5000 0.5000 0.5000 1 N N2 1 0.5000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-204233
BeCrPd
data_[Be1Cr1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.3501] _cell_length_b [4.7626] _cell_length_c [6.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BeCrPd] _chemical_formula_sum '[Be1 Cr1 Pd1]' _cell_volume [166.3180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.2200 0.0000 0.0000 1 Cr Cr1 1 0.0000 0.0000 0.2200 1 Pd Pd2 1 0.7800 0.0000 0.7800 1 ]
QE_TB
JQE-286572
PBr
data_[P8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.0330] _cell_length_b [6.0330] _cell_length_c [6.0330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PBr] _chemical_formula_sum '[P8 Br8]' _cell_volume [219.5824] _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 [ P P0 8 0.0000 0.0000 0.0000 1 Br Br1 8 0.0000 0.0000 0.5000 1 ]
OQMD
471957
BaMn2Cd
data_[Ba4Mn8Cd4] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1850] _cell_length_b [7.1850] _cell_length_c [7.1850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaMn2Cd] _chemical_formula_sum '[Ba4 Mn8 Cd4]' _cell_volume [370.9170] _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 [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Mn Mn1 8 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003014628
Sc2TiIn2
data_[Sc4Ti2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7208] _cell_length_b [7.7208] _cell_length_c [3.8311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc2TiIn2] _chemical_formula_sum '[Sc4 Ti2 In4]' _cell_volume [228.3789] _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 4 0.1711 0.6711 0.5000 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 In In2 4 0.1334 0.3666 0.0000 1 ]
ALEX_PBE
agm005008962
CaNiSbH2
data_[Ca4Ni4Sb4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0010] _cell_length_b [10.9433] _cell_length_c [6.3531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaNiSbH2] _chemical_formula_sum '[Ca4 Ni4 Sb4 H8]' _cell_volume [278.1628] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2934 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.4293 0.7500 1 H H3 8 0.0000 0.1439 0.5459 1 ]
OQMD
743914
Cr2BiAu
data_[Cr8Bi4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7787] _cell_length_b [6.7787] _cell_length_c [6.7787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cr2BiAu] _chemical_formula_sum '[Cr8 Bi4 Au4]' _cell_volume [311.4818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004563793
Cs2Nb(NiS2)2
data_[Cs4Nb2Ni4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.5861] _cell_length_b [3.6779] _cell_length_c [8.1623] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6559] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Nb(NiS2)2] _chemical_formula_sum '[Cs4 Nb2 Ni4 S8]' _cell_volume [392.7208] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1404 0.0000 0.5655 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.1684 0.5000 0.9826 1 S S3 4 0.0166 0.5000 0.7895 1 S S4 4 0.1926 0.0000 0.1437 1 ]
ALEX_PBE
agm005040233
TbDyTaN3
data_[Tb2Dy2Ta2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.2036] _cell_length_b [3.4131] _cell_length_c [7.9039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6806] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbDyTaN3] _chemical_formula_sum '[Tb2 Dy2 Ta2 N6]' _cell_volume [194.3207] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.3545 0.2500 0.8475 1 Dy Dy1 2 0.1051 0.7500 0.1559 1 Ta Ta2 2 0.3751 0.2500 0.4189 1 N N3 2 0.1219 0.7500 0.8775 1 N N4 2 0.3201 0.7500 0.5456 1 N N5 2 0.3742 0.2500 0.1612 1 ]
ALEX_PBE
agm001679505
TaAlAsBr2
data_[Ta1Al1As1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8418] _cell_length_b [4.8418] _cell_length_c [5.1222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaAlAsBr2] _chemical_formula_sum '[Ta1 Al1 As1 Br2]' _cell_volume [120.0790] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002398167
CsAlNi3
data_[Cs1Al1Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6650] _cell_length_b [4.6650] _cell_length_c [4.6650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsAlNi3] _chemical_formula_sum '[Cs1 Al1 Ni3]' _cell_volume [101.5183] _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 [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Ni Ni2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005171521
PmScGa2Pd5
data_[Pm1Sc1Ga2Pd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1670] _cell_length_b [4.1670] _cell_length_c [9.3478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmScGa2Pd5] _chemical_formula_sum '[Pm1 Sc1 Ga2 Pd5]' _cell_volume [162.3177] _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 [ Pm Pm0 1 0.0000 0.0000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.5000 0.5000 0.1287 1 Pd Pd3 4 0.0000 0.5000 0.2709 1 Pd Pd4 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003892060
Te2OsCl
data_[Te2Os1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2342] _cell_length_b [3.2342] _cell_length_c [9.0845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Te2OsCl] _chemical_formula_sum '[Te2 Os1 Cl1]' _cell_volume [95.0231] _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 0.8112 1 Te Te1 1 0.5000 0.5000 0.2434 1 Os Os2 1 0.5000 0.5000 0.9587 1 Cl Cl3 1 0.0000 0.0000 0.4867 1 ]
ALEX_PBE
agm004422638
ScRu2Pt
data_[Sc1Ru2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8435] _cell_length_b [4.7064] _cell_length_c [4.7684] _cell_angle_alpha [90.0000] _cell_angle_beta [94.9154] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ScRu2Pt] _chemical_formula_sum '[Sc1 Ru2 Pt1]' _cell_volume [63.5804] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.0000 1 Ru Ru1 2 0.1967 0.0000 0.2541 1 Pt Pt2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005798515
KS4F
data_[K4S16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.1342] _cell_length_b [9.4240] _cell_length_c [7.6436] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3958] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KS4F] _chemical_formula_sum '[K4 S16 F4]' _cell_volume [661.8016] _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 0.0983 0.2500 1 S S1 8 0.0868 0.3937 0.9291 1 S S2 8 0.1287 0.4087 0.5029 1 F F3 4 0.0000 0.1556 0.7500 1 ]
ALEX_PBE
agm002735473
AgSbSe2
data_[Ag4Sb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0822] _cell_length_b [7.0822] _cell_length_c [7.0822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgSbSe2] _chemical_formula_sum '[Ag4 Sb4 Se8]' _cell_volume [355.2290] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 Se Se2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1617099
Ca2Mn2SeSO2
data_[Ca4Mn4Se2S2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.6355] _cell_length_b [3.8324] _cell_length_c [5.9333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2975] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ca2Mn2SeSO2] _chemical_formula_sum '[Ca4 Mn4 Se2 S2 O4]' _cell_volume [310.0488] _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 0.1697 0.5000 0.5091 1 Ca Ca1 2 0.3353 0.0000 0.0170 1 Mn Mn2 2 0.0513 0.0000 0.1297 1 Mn Mn3 2 0.4434 0.5000 0.6200 1 Se Se4 2 0.1655 0.5000 0.0003 1 S S5 2 0.3359 0.0000 0.5048 1 O O6 2 0.0758 0.0000 0.4692 1 O O7 2 0.4232 0.5000 0.9645 1 ]
ALEX_PBE
agm002111277
NbHgIr
data_[Nb4Hg4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.1597] _cell_length_b [2.9583] _cell_length_c [5.0305] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9856] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NbHgIr] _chemical_formula_sum '[Nb4 Hg4 Ir4]' _cell_volume [213.3278] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0720 0.5000 0.3860 1 Hg Hg1 4 0.2490 0.0000 0.7511 1 Ir Ir2 4 0.0765 0.0000 0.8982 1 ]
ALEX_PBE
agm005213671
NdTmBiAs
data_[Nd3Tm3Bi3As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3113] _cell_length_b [4.3113] _cell_length_c [21.5668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NdTmBiAs] _chemical_formula_sum '[Nd3 Tm3 Bi3 As3]' _cell_volume [347.1553] _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 [ Nd Nd0 3 0.0000 0.0000 0.0078 1 Tm Tm1 3 0.0000 0.0000 0.4921 1 Bi Bi2 3 0.0000 0.0000 0.2459 1 As As3 3 0.0000 0.0000 0.7541 1 ]
QE_TB
JQE-646306
NaSi
data_[Na8Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.1340] _cell_length_b [6.1340] _cell_length_c [6.1340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [NaSi] _chemical_formula_sum '[Na8 Si8]' _cell_volume [230.7991] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.0000 0.0000 0.0000 1 Si Si1 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004629644
Tb3Pr(Y3Sc)2
data_[Tb6Pr2Y12Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1132] _cell_length_b [10.5803] _cell_length_c [11.7085] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9653] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Pr(Y3Sc)2] _chemical_formula_sum '[Tb6 Pr2 Y12 Sc4]' _cell_volume [745.8716] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1673 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Pr Pr2 2 0.0000 0.0000 0.0000 1 Y Y3 8 0.2489 0.3319 0.7534 1 Y Y4 4 0.2462 0.5000 0.2465 1 Sc Sc5 4 0.0000 0.3333 0.0000 1 ]
ALEX_PBE
agm005006437
BaSrSnSb2
data_[Ba4Sr4Sn4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [7.2042] _cell_length_b [15.5515] _cell_length_c [6.5328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [BaSrSnSb2] _chemical_formula_sum '[Ba4 Sr4 Sn4 Sb8]' _cell_volume [731.9125] _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 [ Ba Ba0 4 0.0000 0.2500 0.7744 1 Sr Sr1 4 0.2500 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 Sb Sb3 8 0.0000 0.1565 0.2746 1 ]
ALEX_PBE
agm003317318
Ac2Re2N5
data_[Ac4Re4N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3586] _cell_length_b [4.1457] _cell_length_c [6.1210] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3974] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Re2N5] _chemical_formula_sum '[Ac4 Re4 N10]' _cell_volume [276.5127] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1049 0.5000 0.8151 1 Re Re1 4 0.1436 0.0000 0.3723 1 N N2 4 0.1586 0.0000 0.0763 1 N N3 4 0.1799 0.5000 0.4316 1 N N4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001428824
YScCdRe2
data_[Y1Sc1Cd1Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8892] _cell_length_b [4.8892] _cell_length_c [5.2798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YScCdRe2] _chemical_formula_sum '[Y1 Sc1 Cd1 Re2]' _cell_volume [126.2061] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 Re Re3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001840233
InPdPb
data_[In2Pd2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4048] _cell_length_b [3.4048] _cell_length_c [11.9476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [InPdPb] _chemical_formula_sum '[In2 Pd2 Pb2]' _cell_volume [138.5043] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.3028 1 Pd Pd1 2 0.0000 0.0000 0.6781 1 Pb Pb2 2 0.0000 0.0000 0.0191 1 ]
ALEX_PBE
agm006037604
Os(BrCl)4
data_[Os2Br8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3378] _cell_length_b [7.9572] _cell_length_c [13.7353] _cell_angle_alpha [88.9040] _cell_angle_beta [74.6221] _cell_angle_gamma [83.8943] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Os(BrCl)4] _chemical_formula_sum '[Os2 Br8 Cl8]' _cell_volume [768.8453] _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 [ Os Os0 2 0.1579 0.3016 0.6867 1 Br Br1 2 0.0341 0.3514 0.5189 1 Br Br2 2 0.1838 0.6901 0.2172 1 Br Br3 2 0.2457 0.0111 0.1394 1 Br Br4 2 0.2605 0.1866 0.8259 1 Cl Cl5 2 0.1315 0.0445 0.6129 1 Cl Cl6 2 0.1437 0.5804 0.7220 1 Cl Cl7 2 0.3015 0.2649 0.0710 1 Cl Cl8 2 0.4594 0.3020 0.5843 1 ]