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8.78k
ALEX_PBE
agm002794829
BaLaB2
data_[Ba4La4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3628] _cell_length_b [7.3628] _cell_length_c [8.1718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BaLaB2] _chemical_formula_sum '[Ba4 La4 B8]' _cell_volume [443.0032] _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 La La1 4 0.0000 0.0000 0.0000 1 B B2 8 0.2046 0.2500 0.1250 1 ]
ALEX_PBE
agm003775644
Tm6FeNi
data_[Tm12Fe2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4584] _cell_length_b [10.7047] _cell_length_c [6.4598] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3070] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm6FeNi] _chemical_formula_sum '[Tm12 Fe2 Ni2]' _cell_volume [423.9974] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.2417 0.3300 0.2439 1 Tm Tm1 4 0.2495 0.0000 0.2451 1 Fe Fe2 2 0.0000 0.5000 0.0000 1 Ni Ni3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004752737
YTh(GaCu)2
data_[Y1Th1Ga2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3457] _cell_length_b [4.3457] _cell_length_c [7.5055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [YTh(GaCu)2] _chemical_formula_sum '[Y1 Th1 Ga2 Cu2]' _cell_volume [122.7508] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Th Th1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.3333 0.6667 0.2575 1 Cu Cu3 2 0.3333 0.6667 0.7300 1 ]
ALEX_PBE
agm001528442
Si2SnHN
data_[Si2Sn1H1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3290] _cell_length_b [5.3290] _cell_length_c [4.0174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Si2SnHN] _chemical_formula_sum '[Si2 Sn1 H1 N1]' _cell_volume [114.0852] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.0000 0.5000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.5000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
OQMD
747750
Ta2MoAs
data_[Ta8Mo4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4435] _cell_length_b [6.4435] _cell_length_c [6.4435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ta2MoAs] _chemical_formula_sum '[Ta8 Mo4 As4]' _cell_volume [267.5239] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 As As3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004912683
KEr(SnCl4)2
data_[K1Er1Sn2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4714] _cell_length_b [6.8510] _cell_length_c [8.8571] _cell_angle_alpha [87.6426] _cell_angle_beta [89.2468] _cell_angle_gamma [88.0442] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KEr(SnCl4)2] _chemical_formula_sum '[K1 Er1 Sn2 Cl8]' _cell_volume [392.0943] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Er Er1 1 0.0000 0.0000 0.0000 1 Sn Sn2 2 0.4929 0.4841 0.7511 1 Cl Cl3 2 0.2096 0.8187 0.7890 1 Cl Cl4 2 0.2372 0.3078 0.9641 1 Cl Cl5 2 0.2489 0.8627 0.2161 1 Cl Cl6 2 0.2829 0.3589 0.5313 1 ]
ALEX_PBE
agm004891932
K2AlPbF8
data_[K2Al1Pb1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8409] _cell_length_b [5.8409] _cell_length_c [6.6049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K2AlPbF8] _chemical_formula_sum '[K2 Al1 Pb1 F8]' _cell_volume [195.1419] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.8830 1 Al Al1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 F F3 6 0.1436 0.2873 0.1675 1 F F4 2 0.3333 0.6667 0.5048 1 ]
ALEX_PBE
agm004840966
NdTm(ScSb2)2
data_[Nd1Tm1Sc2Sb4] 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 Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4381] _cell_length_b [4.3076] _cell_length_c [7.4535] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5464] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NdTm(ScSb2)2] _chemical_formula_sum '[Nd1 Tm1 Sc2 Sb4]' _cell_volume [225.0521] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.0000 1 Tm Tm1 1 0.5000 0.0000 0.5000 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 Sc Sc3 1 0.0000 0.5000 0.5000 1 Sb Sb4 2 0.2301 0.0000 0.7376 1 Sb Sb5 2 0.2345 0.5000 0.2506 1 ]
ALEX_SCAN
agm002361910
PaFe4B
data_[Pa2Fe8B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.8846] _cell_length_b [4.8846] _cell_length_c [6.8556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [PaFe4B] _chemical_formula_sum '[Pa2 Fe8 B2]' _cell_volume [141.6571] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 1 0.0000 0.0000 0.0000 1 Pa Pa1 1 0.0000 0.0000 0.5000 1 Fe Fe2 6 0.0000 0.5000 0.2173 1 Fe Fe3 2 0.3333 0.6667 0.5000 1 B B4 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm004404245
CdRuCl2
data_[Cd2Ru2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.1643] _cell_length_b [4.4173] _cell_length_c [13.9479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CdRuCl2] _chemical_formula_sum '[Cd2 Ru2 Cl4]' _cell_volume [194.9568] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.5000 0.0000 0.5989 1 Ru Ru1 2 0.0000 0.0000 0.1482 1 Cl Cl2 2 0.0000 0.0000 0.9793 1 Cl Cl3 2 0.5000 0.0000 0.2707 1 ]
ALEX_PBE
agm002466350
PPb3F
data_[P1Pb3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0998] _cell_length_b [5.0998] _cell_length_c [5.0998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PPb3F] _chemical_formula_sum '[P1 Pb3 F1]' _cell_volume [132.6353] _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 [ P P0 1 0.5000 0.5000 0.5000 1 Pb Pb1 3 0.0000 0.0000 0.5000 1 F F2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004574546
Ce2Hf(CrN3)2
data_[Ce6Hf3Cr6N18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7733] _cell_length_b [5.7733] _cell_length_c [16.4912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2Hf(CrN3)2] _chemical_formula_sum '[Ce6 Hf3 Cr6 N18]' _cell_volume [476.0343] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.0000 0.2055 1 Hf Hf1 3 0.0000 0.0000 0.0000 1 Cr Cr2 6 0.0000 0.0000 0.4350 1 N N3 18 0.0122 0.5061 0.7527 1 ]
ALEX_SCAN
agm004113449
BeAgSb2
data_[Be1Ag1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.1698] _cell_length_b [3.3919] _cell_length_c [7.6180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BeAgSb2] _chemical_formula_sum '[Be1 Ag1 Sb2]' _cell_volume [81.9065] _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 0.5000 0.5000 0.7034 1 Ag Ag1 1 0.0000 0.0000 0.5592 1 Sb Sb2 1 0.0000 0.0000 0.9181 1 Sb Sb3 1 0.5000 0.5000 0.3193 1 ]
OQMD
1735607
TlVS3
data_[Tl4V4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [6.9657] _cell_length_b [8.3746] _cell_length_c [9.4565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TlVS3] _chemical_formula_sum '[Tl4 V4 S12]' _cell_volume [551.6459] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.2497 0.0000 1 V V1 4 0.0000 0.0000 0.3429 1 S S2 8 0.2476 0.0000 0.2175 1 S S3 4 0.0000 0.2010 0.5000 1 ]
ALEX_PBE
agm001943497
TbZrSe2
data_[Tb3Zr3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7516] _cell_length_b [3.7516] _cell_length_c [26.9950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbZrSe2] _chemical_formula_sum '[Tb3 Zr3 Se6]' _cell_volume [329.0313] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0000 1 Zr Zr1 3 -0.0000 -0.0000 0.5000 1 Se Se2 6 0.0000 0.0000 0.1051 1 ]
ALEX_PBE
agm003968763
MgInAs
data_[Mg2In2As2] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1317] _cell_length_b [3.7441] _cell_length_c [11.7369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [MgInAs] _chemical_formula_sum '[Mg2 In2 As2]' _cell_volume [137.6217] _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 0.0000 0.0000 0.6395 1 In In1 2 0.0000 0.0000 0.3401 1 As As2 2 0.0000 0.0000 0.0204 1 ]
ALEX_PBE
agm005518971
P5Pb3
data_[P10Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.4625] _cell_length_b [9.4625] _cell_length_c [4.7815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [P5Pb3] _chemical_formula_sum '[P10 Pb6]' _cell_volume [370.7715] _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 [ P P0 6 0.0000 0.1425 0.2500 1 P P1 4 0.3333 0.6667 0.0000 1 Pb Pb2 6 0.0000 0.3813 0.7500 1 ]
QE_TB
JQE-285776
ScBrO
data_[Sc1Br1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [9.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ScBrO] _chemical_formula_sum '[Sc1 Br1 O1]' _cell_volume [260.8051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Br Br1 1 0.0000 0.0000 0.2391 1 O O2 1 0.0000 0.0000 0.8419 1 ]
ALEX_PBE
agm002989599
Sr(LiY)2
data_[Sr2Li4Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.3116] _cell_length_b [9.3116] _cell_length_c [3.5291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr(LiY)2] _chemical_formula_sum '[Sr2 Li4 Y4]' _cell_volume [305.9959] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Li Li1 4 0.1648 0.6648 0.5000 1 Y Y2 4 0.1274 0.3726 0.0000 1 ]
ALEX_SCAN
agm003168107
Y2ScAg
data_[Y2Sc1Ag1] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4422] _cell_length_b [3.4422] _cell_length_c [8.4732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Y2ScAg] _chemical_formula_sum '[Y2 Sc1 Ag1]' _cell_volume [100.3976] _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 0.2881 1 Y Y1 1 0.5000 0.5000 0.9828 1 Sc Sc2 1 0.0000 0.0000 0.7062 1 Ag Ag3 1 0.5000 0.5000 0.5228 1 ]
ALEX_PBE
agm004734347
Ac3Nd4SmTe8
data_[Ac9Nd12Sm3Te24] 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 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.1826] _cell_length_b [9.1826] _cell_length_c [22.3851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac3Nd4SmTe8] _chemical_formula_sum '[Ac9 Nd12 Sm3 Te24]' _cell_volume [1634.6323] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 9 0.0000 0.5000 0.0000 1 Nd Nd1 9 -0.0000 0.5000 0.5000 1 Nd Nd2 3 -0.0000 -0.0000 0.5000 1 Sm Sm3 3 0.0000 0.0000 0.0000 1 Te Te4 18 0.0086 0.5043 0.7526 1 Te Te5 6 0.0000 0.0000 0.2451 1 ]
ALEX_PBE
agm001104874
Pr3SmFe
data_[Pr3Sm1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4464] _cell_length_b [5.4464] _cell_length_c [5.4464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Pr3SmFe] _chemical_formula_sum '[Pr3 Sm1 Fe1]' _cell_volume [161.5546] _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 3 0.0000 0.0000 0.5000 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003051645
RbYC
data_[Rb4Y4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.3359] _cell_length_b [5.4208] _cell_length_c [22.7072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [RbYC] _chemical_formula_sum '[Rb4 Y4 C4]' _cell_volume [533.7127] _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 2 0.0000 0.5000 0.5067 1 Rb Rb1 2 0.0000 0.5000 0.8193 1 Y Y2 2 0.0000 0.0000 0.1736 1 Y Y3 2 0.0000 0.0000 0.6798 1 C C4 4 0.0000 0.3757 0.2228 1 ]
ALEX_PBE
agm004349752
ScCo2Ir
data_[Sc2Co4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0051] _cell_length_b [2.8873] _cell_length_c [4.5391] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6874] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScCo2Ir] _chemical_formula_sum '[Sc2 Co4 Ir2]' _cell_volume [114.6687] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Co Co1 4 0.2391 0.0000 0.2101 1 Ir Ir2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004779028
KHo2AgS4
data_[K4Ho8Ag4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0282] _cell_length_b [13.4691] _cell_length_c [14.1724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KHo2AgS4] _chemical_formula_sum '[K4 Ho8 Ag4 S16]' _cell_volume [768.9366] _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 0.3832 0.7500 1 Ho Ho1 8 0.0000 0.1317 0.5656 1 Ag Ag2 4 0.0000 0.3357 0.2500 1 S S3 8 0.0000 0.2364 0.1009 1 S S4 4 0.0000 0.0553 0.7500 1 S S5 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001548528
YV2GaCu
data_[Y1V2Ga1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7813] _cell_length_b [4.7813] _cell_length_c [4.4726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YV2GaCu] _chemical_formula_sum '[Y1 V2 Ga1 Cu1]' _cell_volume [102.2495] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 V V1 2 0.0000 0.5000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Cu Cu3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002830380
In2FeRu
data_[In8Fe4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.2620] _cell_length_b [7.2620] _cell_length_c [5.6934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [In2FeRu] _chemical_formula_sum '[In8 Fe4 Ru4]' _cell_volume [300.2507] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.2449 0.2500 0.6250 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002222382
DyMnIn5
data_[Dy1Mn1In5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5603] _cell_length_b [4.5603] _cell_length_c [7.4633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyMnIn5] _chemical_formula_sum '[Dy1 Mn1 In5]' _cell_volume [155.2109] _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 [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 In In2 4 0.0000 0.5000 0.2998 1 In In3 1 0.5000 0.5000 0.0000 1 ]
OQMD
535711
SrNd2Mg
data_[Sr4Nd8Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2310] _cell_length_b [8.2310] _cell_length_c [8.2310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrNd2Mg] _chemical_formula_sum '[Sr4 Nd8 Mg4]' _cell_volume [557.6365] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Nd Nd1 8 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001947411
TlIn2S
data_[Tl3In6S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7617] _cell_length_b [3.7617] _cell_length_c [27.1379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlIn2S] _chemical_formula_sum '[Tl3 In6 S3]' _cell_volume [332.5725] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 -0.0000 -0.0000 0.5000 1 In In1 6 0.0000 0.0000 0.2671 1 S S2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003451197
Nd2TmBi4
data_[Nd2Tm1Bi4] 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 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5043] _cell_length_b [4.5043] _cell_length_c [11.7732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2TmBi4] _chemical_formula_sum '[Nd2 Tm1 Bi4]' _cell_volume [238.8636] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.7152 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 Bi Bi2 2 0.0000 0.5000 0.1774 1 Bi Bi3 1 0.0000 0.0000 0.5000 1 Bi Bi4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005589363
LaPm2Pr
data_[La1Pm2Pr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7133] _cell_length_b [3.7133] _cell_length_c [11.8785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LaPm2Pr] _chemical_formula_sum '[La1 Pm2 Pr1]' _cell_volume [141.8458] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Pm Pm1 2 0.3333 0.6667 0.7507 1 Pr Pr2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001408825
TbCeZrAl
data_[Tb4Ce4Zr4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2685] _cell_length_b [7.2685] _cell_length_c [7.2685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbCeZrAl] _chemical_formula_sum '[Tb4 Ce4 Zr4 Al4]' _cell_volume [384.0031] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.7500 1 Ce Ce1 4 0.0000 0.0000 0.5000 1 Zr Zr2 4 0.2500 0.2500 0.2500 1 Al Al3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002763863
AuSF2
data_[Au3S3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8642] _cell_length_b [2.8642] _cell_length_c [25.7406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AuSF2] _chemical_formula_sum '[Au3 S3 F6]' _cell_volume [182.8777] _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 [ Au Au0 3 0.0000 0.0000 0.0000 1 S S1 3 -0.0000 -0.0000 0.5000 1 F F2 6 0.0000 0.0000 0.0768 1 ]
ALEX_PBE
agm005591270
La2(NdSm2)3
data_[La4Nd6Sm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0108] _cell_length_b [11.6091] _cell_length_c [11.3903] _cell_angle_alpha [90.0000] _cell_angle_beta [98.2485] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2(NdSm2)3] _chemical_formula_sum '[La4 Nd6 Sm12]' _cell_volume [786.5884] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.3608 0.5000 1 Nd Nd1 4 0.0000 0.3227 0.0000 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Sm Sm3 8 0.0672 0.1575 0.7219 1 Sm Sm4 4 0.0861 0.5000 0.7664 1 ]
ALEX_PBE
agm003783958
MnAuSe
data_[Mn1Au1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.5689] _cell_length_b [3.5689] _cell_length_c [5.3613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [MnAuSe] _chemical_formula_sum '[Mn1 Au1 Se1]' _cell_volume [59.1403] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.6667 0.3333 0.3484 1 Au Au1 1 0.0000 0.0000 0.0286 1 Se Se2 1 0.3333 0.6667 0.6230 1 ]
ALEX_PBE
agm001621877
LaY2BiN
data_[La1Y2Bi1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8495] _cell_length_b [4.8495] _cell_length_c [5.1999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaY2BiN] _chemical_formula_sum '[La1 Y2 Bi1 N1]' _cell_volume [122.2894] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Y Y1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005905196
AcPr2Er9
data_[Ac1Pr2Er9] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0650] _cell_length_b [5.0650] _cell_length_c [15.2032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcPr2Er9] _chemical_formula_sum '[Ac1 Pr2 Er9]' _cell_volume [390.0276] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.0000 1 Pr Pr1 2 0.0000 0.0000 0.3346 1 Er Er2 4 0.0000 0.5000 0.1719 1 Er Er3 2 0.0000 0.5000 0.5000 1 Er Er4 2 0.5000 0.5000 0.3356 1 Er Er5 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003868163
ScRe2Ag
data_[Sc2Re4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8001] _cell_length_b [3.8001] _cell_length_c [8.9382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ScRe2Ag] _chemical_formula_sum '[Sc2 Re4 Ag2]' _cell_volume [129.0778] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Re Re1 4 0.0000 0.5000 0.2500 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004568555
Na2Li4NCl2
data_[Na4Li8N2Cl4] 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 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.9255] _cell_length_b [5.9255] _cell_length_c [10.0452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2Li4NCl2] _chemical_formula_sum '[Na4 Li8 N2 Cl4]' _cell_volume [352.6994] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.2334 1 Li Li1 8 0.2246 0.2246 0.0000 1 N N2 2 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm005441617
Ca4CoSb
data_[Ca16Co4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.8074] _cell_length_b [8.8074] _cell_length_c [8.8074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ca4CoSb] _chemical_formula_sum '[Ca16 Co4 Sb4]' _cell_volume [683.1969] _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 16 0.1250 0.1250 0.1250 1 Co Co1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003702424
ZnCd7Hg12
data_[Zn3Cd21Hg36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.9468] _cell_length_b [12.9468] _cell_length_c [10.1813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [ZnCd7Hg12] _chemical_formula_sum '[Zn3 Cd21 Hg36]' _cell_volume [1477.9525] _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 [ Zn Zn0 3 0.0000 0.0000 0.0000 1 Cd Cd1 18 0.0695 0.5711 0.6200 1 Cd Cd2 3 0.0000 0.0000 0.5000 1 Hg Hg3 18 0.0124 0.7619 0.5480 1 Hg Hg4 18 0.0401 0.8736 0.2490 1 ]
OQMD
1498256
La3Mg3TlPt2
data_[La3Mg3Tl1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6356] _cell_length_b [7.6356] _cell_length_c [4.4310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [La3Mg3TlPt2] _chemical_formula_sum '[La3 Mg3 Tl1 Pt2]' _cell_volume [223.7308] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.4293 0.0000 1 Mg Mg1 3 0.0000 0.7488 0.5000 1 Tl Tl2 1 0.0000 0.0000 0.0000 1 Pt Pt3 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm004102174
LaMn2Co
data_[La1Mn2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9315] _cell_length_b [3.9315] _cell_length_c [4.4764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaMn2Co] _chemical_formula_sum '[La1 Mn2 Co1]' _cell_volume [69.1885] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Mn Mn1 2 0.0000 0.5000 0.0000 1 Co Co2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001418099
CsPd
data_[Cs4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.4610] _cell_length_b [11.5521] _cell_length_c [4.8415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsPd] _chemical_formula_sum '[Cs4 Pd4]' _cell_volume [305.4328] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1488 0.7500 1 Pd Pd1 4 0.0000 0.4609 0.7500 1 ]
ALEX_PBE
agm001637530
NaBeHg2Au
data_[Na1Be1Hg2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8363] _cell_length_b [4.8363] _cell_length_c [4.6530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaBeHg2Au] _chemical_formula_sum '[Na1 Be1 Hg2 Au1]' _cell_volume [108.8326] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1259394
NaYbNiO3
data_[Na4Yb4Ni4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Yb 1.1000 1.7500 1.0840 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2958] _cell_length_b [10.3273] _cell_length_c [9.3267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaYbNiO3] _chemical_formula_sum '[Na4 Yb4 Ni4 O12]' _cell_volume [317.4498] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.2386 0.2500 1 Yb Yb1 4 0.0000 0.5000 0.0000 1 Ni Ni2 4 0.0000 0.0358 0.7500 1 O O3 8 0.0000 0.1291 0.5918 1 O O4 4 0.0000 0.4363 0.7500 1 ]
ALEX_PBE
agm003577233
La3Tb6Mg
data_[La12Tb24Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [13.2846] _cell_length_b [15.7700] _cell_length_c [6.4022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [La3Tb6Mg] _chemical_formula_sum '[La12 Tb24 Mg4]' _cell_volume [1341.2508] _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 0.1189 0.0563 0.0899 1 La La1 8 0.2005 0.4132 0.9414 1 Tb Tb2 8 0.2093 0.3015 0.4067 1 La La3 4 0.0000 0.1433 0.5895 1 Tb Tb4 4 0.0000 0.2495 0.0948 1 Tb Tb5 4 0.0000 0.4498 0.2581 1 Mg Mg6 4 0.0000 0.3482 0.6669 1 ]
ALEX_PBE
agm004211484
AlFe2Ir
data_[Al3Fe6Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.6847] _cell_length_b [2.6847] _cell_length_c [25.0376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AlFe2Ir] _chemical_formula_sum '[Al3 Fe6 Ir3]' _cell_volume [156.2902] _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 [ Al Al0 3 -0.0000 -0.0000 0.0000 1 Fe Fe1 6 0.0000 0.0000 0.2511 1 Ir Ir2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005904733
Sm9HoEr2
data_[Sm9Ho1Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0888] _cell_length_b [5.0888] _cell_length_c [15.2553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm9HoEr2] _chemical_formula_sum '[Sm9 Ho1 Er2]' _cell_volume [395.0558] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.5000 0.1670 1 Sm Sm1 2 0.0000 0.5000 0.5000 1 Sm Sm2 2 0.5000 0.5000 0.3336 1 Sm Sm3 1 0.5000 0.5000 0.0000 1 Ho Ho4 1 0.0000 0.0000 0.0000 1 Er Er5 2 0.0000 0.0000 0.3335 1 ]
OQMD
937305
CdAgW
data_[Cd4Ag4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2660] _cell_length_b [6.2660] _cell_length_c [6.2660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdAgW] _chemical_formula_sum '[Cd4 Ag4 W4]' _cell_volume [246.0214] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2500 0.2500 0.7500 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 W W2 4 0.2500 0.2500 0.2500 1 ]
OQMD
1587736
BaSrSnSe4
data_[Ba4Sr4Sn4Se16] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [10.4976] _cell_length_b [11.0601] _cell_length_c [7.9889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [BaSrSnSe4] _chemical_formula_sum '[Ba4 Sr4 Sn4 Se16]' _cell_volume [927.5489] _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 0.2500 0.1863 0.3310 1 Sr Sr1 4 0.0000 0.0000 0.7711 1 Sn Sn2 4 0.2500 0.2667 0.8247 1 Se Se3 8 0.0511 0.2685 0.6394 1 Se Se4 4 0.2500 0.0559 0.9691 1 Se Se5 4 0.2500 0.4298 0.0547 1 ]
QE_TB
JQE-432933
LiPdF4
data_[Li2Pd2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.6334] _cell_length_b [4.6245] _cell_length_c [4.7172] _cell_angle_alpha [90.0000] _cell_angle_beta [95.8136] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiPdF4] _chemical_formula_sum '[Li2 Pd2 F8]' _cell_volume [100.5561] _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 0.5000 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 F F2 8 0.2233 0.2499 0.7637 1 ]
ALEX_PBE
agm001663587
Rb2BaSbH
data_[Rb2Ba1Sb1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4041] _cell_length_b [5.4041] _cell_length_c [5.9442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2BaSbH] _chemical_formula_sum '[Rb2 Ba1 Sb1 H1]' _cell_volume [173.5995] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Ba Ba1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 H H3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001981641
LaGd2C
data_[La3Gd6C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5743] _cell_length_b [3.5743] _cell_length_c [30.0144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaGd2C] _chemical_formula_sum '[La3 Gd6 C3]' _cell_volume [332.0730] _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 [ La La0 3 0.0000 0.0000 0.0000 1 Gd Gd1 6 0.0000 0.0000 0.1209 1 C C2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004350824
Zr2BeBr
data_[Zr6Be3Br3] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7175] _cell_length_b [3.7175] _cell_length_c [20.2577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zr2BeBr] _chemical_formula_sum '[Zr6 Be3 Br3]' _cell_volume [242.4524] _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 [ Zr Zr0 6 0.0000 0.0000 0.2295 1 Be Be1 3 -0.0000 -0.0000 0.5000 1 Br Br2 3 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-802611
TcBi2
data_[Tc2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.8978] _cell_length_b [3.4039] _cell_length_c [4.6887] _cell_angle_alpha [90.0000] _cell_angle_beta [93.2053] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TcBi2] _chemical_formula_sum '[Tc2 Bi4]' _cell_volume [157.7193] _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 [ Tc Tc0 2 0.4288 0.5000 0.9908 1 Bi Bi1 2 0.2109 0.0000 0.9579 1 Bi Bi2 2 0.4636 0.0000 0.4745 1 ]
ALEX_PBE
agm005791414
NaIrBr6
data_[Na2Ir2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.4978] _cell_length_b [9.2758] _cell_length_c [7.8258] _cell_angle_alpha [90.0000] _cell_angle_beta [120.8843] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaIrBr6] _chemical_formula_sum '[Na2 Ir2 Br12]' _cell_volume [529.3929] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Ir Ir1 2 0.0000 0.5000 0.5000 1 Br Br2 8 0.1864 0.3104 0.7518 1 Br Br3 4 0.2192 0.5000 0.3852 1 ]
ALEX_PBE
agm003358831
Ce3Ga9Ru2
data_[Ce6Ga18Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3687] _cell_length_b [9.4470] _cell_length_c [12.5694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce3Ga9Ru2] _chemical_formula_sum '[Ce6 Ga18 Ru4]' _cell_volume [518.7509] _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 4 0.0000 0.0000 0.3031 1 Ce Ce1 2 0.0000 0.0000 0.0000 1 Ga Ga2 8 0.0000 0.2808 0.1317 1 Ga Ga3 8 0.0000 0.3620 0.3467 1 Ga Ga4 2 0.0000 0.5000 0.0000 1 Ru Ru5 4 0.0000 0.1731 0.5000 1 ]
ALEX_PBE
agm003639235
Pm4PrPt5
data_[Pm4Pr1Pt5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5758] _cell_length_b [3.5758] _cell_length_c [18.1703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm4PrPt5] _chemical_formula_sum '[Pm4 Pr1 Pt5]' _cell_volume [232.3299] _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 2 0.0000 0.0000 0.2017 1 Pm Pm1 2 0.0000 0.0000 0.4006 1 Pr Pr2 1 0.0000 0.0000 0.0000 1 Pt Pt3 2 0.5000 0.5000 0.1042 1 Pt Pt4 2 0.5000 0.5000 0.3015 1 Pt Pt5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005048539
KMnGeO4
data_[K2Mn2Ge2O8] 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 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.3773] _cell_length_b [5.6733] _cell_length_c [7.0603] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1889] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KMnGeO4] _chemical_formula_sum '[K2 Mn2 Ge2 O8]' _cell_volume [209.7092] _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 0.3773 0.2500 0.8951 1 Mn Mn1 2 0.3179 0.7500 0.5357 1 Ge Ge2 2 0.1266 0.2500 0.3364 1 O O3 4 0.3463 0.0180 0.3242 1 O O4 2 0.0427 0.2500 0.5693 1 O O5 2 0.2004 0.7500 0.7919 1 ]
ALEX_PBE
agm004797876
CaAl(Ga2Cu)2
data_[Ca3Al3Ga12Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3154] _cell_length_b [4.3154] _cell_length_c [27.1195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaAl(Ga2Cu)2] _chemical_formula_sum '[Ca3 Al3 Ga12 Cu6]' _cell_volume [437.3849] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Al Al1 3 -0.0000 -0.0000 0.5000 1 Ga Ga2 6 0.0000 0.0000 0.1225 1 Ga Ga3 6 0.0000 0.0000 0.4006 1 Cu Cu4 6 0.0000 0.0000 0.2283 1 ]
ALEX_PBE
agm004488955
Cs3In4(BiPb)2
data_[Cs3In4Bi2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.2832] _cell_length_b [5.2832] _cell_length_c [20.6370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs3In4(BiPb)2] _chemical_formula_sum '[Cs3 In4 Bi2 Pb2]' _cell_volume [498.8588] _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 2 0.0000 0.0000 0.2866 1 Cs Cs1 1 0.0000 0.0000 0.0000 1 In In2 2 0.3333 0.6667 0.4288 1 In In3 2 0.3333 0.6667 0.8537 1 Bi Bi4 2 0.3333 0.6667 0.1434 1 Pb Pb5 2 0.3333 0.6667 0.5782 1 ]
ALEX_PBE
agm001446314
ScAlTe2Ru
data_[Sc1Al1Te2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2939] _cell_length_b [5.2939] _cell_length_c [4.7449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScAlTe2Ru] _chemical_formula_sum '[Sc1 Al1 Te2 Ru1]' _cell_volume [132.9789] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002821569
Sr2CrSn
data_[Sr8Cr4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.9412] _cell_length_b [8.9412] _cell_length_c [7.0118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sr2CrSn] _chemical_formula_sum '[Sr8 Cr4 Sn4]' _cell_volume [560.5639] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2462 0.2500 0.6250 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002260745
Ca3MnGa3Ge2
data_[Ca3Mn1Ga3Ge2] 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 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9478] _cell_length_b [6.9478] _cell_length_c [4.2587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ca3MnGa3Ge2] _chemical_formula_sum '[Ca3 Mn1 Ga3 Ge2]' _cell_volume [178.0355] _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 3 0.0000 0.4242 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Ga Ga2 3 0.0000 0.7634 0.5000 1 Ge Ge3 2 0.3333 0.6667 0.5000 1 ]
ALEX_SCAN
agm002280113
LaH
data_[La2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4_2/mmc] _cell_length_a [3.9020] _cell_length_b [3.9020] _cell_length_c [5.3099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [131] _chemical_formula_structural [LaH] _chemical_formula_sum '[La2 H2]' _cell_volume [80.8452] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 H H1 2 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm002692713
LiBN2
data_[Li4B4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.7243] _cell_length_b [4.7243] _cell_length_c [4.7243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiBN2] _chemical_formula_sum '[Li4 B4 N8]' _cell_volume [105.4396] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.5000 1 N N2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005889706
Ac4SmDy2
data_[Ac16Sm4Dy8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.7961] _cell_length_b [12.6948] _cell_length_c [13.2023] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7271] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ac4SmDy2] _chemical_formula_sum '[Ac16 Sm4 Dy8]' _cell_volume [1101.6093] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.0427 0.4185 0.8921 1 Ac Ac1 8 0.1020 0.1399 0.5396 1 Sm Sm2 4 0.0000 0.0608 0.2500 1 Dy Dy3 8 0.1981 0.3164 0.1815 1 ]
ALEX_PBE
agm001646706
KZn2InRu
data_[K1Zn2In1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9685] _cell_length_b [4.9685] _cell_length_c [5.1415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KZn2InRu] _chemical_formula_sum '[K1 Zn2 In1 Ru1]' _cell_volume [126.9210] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004501870
Ho2Mn(ZnNi4)3
data_[Ho6Mn3Zn9Ni36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9316] _cell_length_b [5.9316] _cell_length_c [25.9610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho2Mn(ZnNi4)3] _chemical_formula_sum '[Ho6 Mn3 Zn9 Ni36]' _cell_volume [791.0260] _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 6 0.0000 0.0000 0.3503 1 Mn Mn1 3 0.0000 0.0000 0.0000 1 Zn Zn2 9 0.0000 0.5000 0.5000 1 Ni Ni3 18 0.0414 0.5207 0.5993 1 Ni Ni4 18 0.0717 0.5359 0.1148 1 ]
ALEX_PBE
agm004030989
CaSi2Pt
data_[Ca1Si2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0809] _cell_length_b [4.0809] _cell_length_c [4.1300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaSi2Pt] _chemical_formula_sum '[Ca1 Si2 Pt1]' _cell_volume [68.7819] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002598285
Hf3CuSi
data_[Hf3Cu1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7835] _cell_length_b [4.7835] _cell_length_c [4.7835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Hf3CuSi] _chemical_formula_sum '[Hf3 Cu1 Si1]' _cell_volume [109.4580] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 0.0000 0.0000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004091006
Ca2CoCu
data_[Ca2Co1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4180] _cell_length_b [4.7776] _cell_length_c [5.7721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ca2CoCu] _chemical_formula_sum '[Ca2 Co1 Cu1]' _cell_volume [94.2564] _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 0.5000 0.0000 1 Ca Ca1 1 0.5000 0.0000 0.5000 1 Co Co2 1 0.0000 0.5000 0.5000 1 Cu Cu3 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm002597057
Sb3PtSe
data_[Sb3Pt1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2642] _cell_length_b [5.2642] _cell_length_c [5.2642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sb3PtSe] _chemical_formula_sum '[Sb3 Pt1 Se1]' _cell_volume [145.8809] _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 [ Sb Sb0 3 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005454272
SrMgRu4
data_[Sr4Mg4Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5611] _cell_length_b [7.5611] _cell_length_c [7.5611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrMgRu4] _chemical_formula_sum '[Sr4 Mg4 Ru16]' _cell_volume [432.2647] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Ru Ru2 16 0.1258 0.1258 0.6258 1 ]
ALEX_PBE
agm003566130
La5Nd3Y
data_[La20Nd12Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [9.1164] _cell_length_b [9.1164] _cell_length_c [15.6907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [La5Nd3Y] _chemical_formula_sum '[La20 Nd12 Y4]' _cell_volume [1304.0457] _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 16 0.2101 0.2899 0.3609 1 La La1 4 0.0000 0.0000 0.0000 1 Nd Nd2 8 0.1153 0.3847 0.0000 1 Nd Nd3 4 0.0000 0.0000 0.2500 1 Y Y4 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001606032
BaLi2ZnNi
data_[Ba1Li2Zn1Ni1] 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 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9040] _cell_length_b [4.9040] _cell_length_c [4.8200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaLi2ZnNi] _chemical_formula_sum '[Ba1 Li2 Zn1 Ni1]' _cell_volume [115.9147] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Li Li1 2 0.0000 0.5000 0.0000 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001255636
Nd3Te5S12
data_[Nd24Te40S96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.3940] _cell_length_b [16.3940] _cell_length_c [16.3940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Nd3Te5S12] _chemical_formula_sum '[Nd24 Te40 S96]' _cell_volume [4406.1302] _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 [ Nd Nd0 24 0.0000 0.2500 0.1250 1 Te Te1 24 0.0000 0.2500 0.3750 1 Te Te2 16 0.0000 0.0000 0.0000 1 S S3 96 0.0124 0.0654 0.6534 1 ]
ALEX_PBE
agm003693191
Pr6Sm12In
data_[Pr18Sm36In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.1642] _cell_length_b [12.1642] _cell_length_c [15.2758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr6Sm12In] _chemical_formula_sum '[Pr18 Sm36 In3]' _cell_volume [1957.5066] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 18 0.0155 0.5911 0.6850 1 Sm Sm1 18 0.0031 0.8298 0.8144 1 Sm Sm2 18 0.0470 0.1963 0.4163 1 In In3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005998763
Ho3Tm4Tl
data_[Ho3Tm4Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5285] _cell_length_b [3.5285] _cell_length_c [19.0625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho3Tm4Tl] _chemical_formula_sum '[Ho3 Tm4 Tl1]' _cell_volume [237.3377] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.5000 0.5000 0.2401 1 Ho Ho1 1 0.5000 0.5000 0.5000 1 Tm Tm2 2 0.0000 0.0000 0.1117 1 Tm Tm3 2 0.0000 0.0000 0.3704 1 Tl Tl4 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005156551
Sr2TbZnSe5
data_[Sr8Tb4Zn4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.1573] _cell_length_b [18.5299] _cell_length_c [12.7329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sr2TbZnSe5] _chemical_formula_sum '[Sr8 Tb4 Zn4 Se20]' _cell_volume [980.8607] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.1162 0.6876 1 Sr Sr1 4 0.0000 0.1228 0.3263 1 Tb Tb2 4 0.0000 0.2043 0.0204 1 Zn Zn3 4 0.0000 0.4410 0.4354 1 Se Se4 4 0.0000 0.0450 0.0398 1 Se Se5 4 0.0000 0.2969 0.6745 1 Se Se6 4 0.0000 0.3108 0.3631 1 Se Se7 4 0.0000 0.3558 0.0098 1 Se Se8 4 0.0000 0.4977 0.7671 1 ]
ALEX_PBE
agm005432943
RbC2
data_[Rb4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.9454] _cell_length_b [20.6824] _cell_length_c [2.7084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbC2] _chemical_formula_sum '[Rb4 C8]' _cell_volume [164.9910] _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 0.1202 0.7500 1 C C1 4 0.0000 0.2505 0.2500 1 C C2 4 0.0000 0.4921 0.7500 1 ]
ALEX_PBE
agm002651071
HgCI2
data_[Hg4C4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5333] _cell_length_b [7.5333] _cell_length_c [7.5333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HgCI2] _chemical_formula_sum '[Hg4 C4 I8]' _cell_volume [427.5257] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.0000 0.0000 0.5000 1 C C1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004914424
Ba8ZnRhAu2
data_[Ba8Zn1Rh1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6225] _cell_length_b [9.7660] _cell_length_c [7.8324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4574] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ba8ZnRhAu2] _chemical_formula_sum '[Ba8 Zn1 Rh1 Au2]' _cell_volume [583.0348] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2806 0.2289 0.3280 1 Ba Ba1 2 0.2233 0.5000 0.8296 1 Ba Ba2 2 0.2396 0.0000 0.8117 1 Zn Zn3 1 0.5000 0.5000 0.5000 1 Rh Rh4 1 0.5000 0.0000 0.5000 1 Au Au5 2 0.0000 0.2464 0.0000 1 ]
ALEX_PBE
agm005000511
Er2GaSiGe
data_[Er4Ga2Si2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.1787] _cell_length_b [3.9801] _cell_length_c [8.3892] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8254] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Er2GaSiGe] _chemical_formula_sum '[Er4 Ga2 Si2 Ge2]' _cell_volume [225.4883] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.2330 0.2500 0.0311 1 Er Er1 2 0.3407 0.2500 0.5906 1 Ga Ga2 2 0.0061 0.7500 0.7243 1 Si Si3 2 0.2148 0.7500 0.2942 1 Ge Ge4 2 0.3571 0.7500 0.8345 1 ]
ALEX_PBE
agm004960889
Tb2HoErTe6
data_[Tb6Ho3Er3Te18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.6828] _cell_length_b [7.6828] _cell_length_c [21.0485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Tb2HoErTe6] _chemical_formula_sum '[Tb6 Ho3 Er3 Te18]' _cell_volume [1075.9355] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0095 1 Tb Tb1 3 0.0000 0.0000 0.5098 1 Ho Ho2 3 0.0000 0.0000 0.8238 1 Er Er3 3 0.0000 0.0000 0.3241 1 Te Te4 9 0.0046 0.6889 0.4156 1 Te Te5 9 0.0058 0.3172 0.9158 1 ]
ALEX_PBE
agm001028801
TmZrSe
data_[Tm16Zr16Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.5089] _cell_length_b [10.5089] _cell_length_c [10.5089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmZrSe] _chemical_formula_sum '[Tm16 Zr16 Se16]' _cell_volume [1160.5704] _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 [ Tm Tm0 16 0.1348 0.1348 0.1348 1 Zr Zr1 16 0.1091 0.1091 0.6091 1 Se Se2 16 0.1289 0.1289 0.8711 1 ]
ALEX_PBE
agm001834076
AcThCu
data_[Ac2Th2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7395] _cell_length_b [3.7395] _cell_length_c [12.7117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AcThCu] _chemical_formula_sum '[Ac2 Th2 Cu2]' _cell_volume [177.7545] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0149 1 Th Th1 2 0.0000 0.0000 0.2998 1 Cu Cu2 2 0.0000 0.0000 0.6854 1 ]
ALEX_PBE
agm004964745
Cs2PaSiSe6
data_[Cs2Pa1Si1Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.8777] _cell_length_b [7.8777] _cell_length_c [6.4045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs2PaSiSe6] _chemical_formula_sum '[Cs2 Pa1 Si1 Se6]' _cell_volume [344.2065] _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 2 0.3333 0.6667 0.7566 1 Pa Pa1 1 0.0000 0.0000 0.5000 1 Si Si2 1 0.0000 0.0000 0.0000 1 Se Se3 6 0.1528 0.8472 0.2154 1 ]
ALEX_PBE
agm001537216
AgBiRu2Br
data_[Ag1Bi1Ru2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0926] _cell_length_b [5.0926] _cell_length_c [4.8991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgBiRu2Br] _chemical_formula_sum '[Ag1 Bi1 Ru2 Br1]' _cell_volume [127.0563] _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 [ Ag Ag0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003963039
P2IrCl
data_[P2Ir1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.6781] _cell_length_b [3.5807] _cell_length_c [7.3021] _cell_angle_alpha [90.0000] _cell_angle_beta [93.8251] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [P2IrCl] _chemical_formula_sum '[P2 Ir1 Cl1]' _cell_volume [95.9543] _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 [ P P0 1 0.2730 0.5000 0.0226 1 P P1 1 0.8750 0.0000 0.0494 1 Ir Ir2 1 0.7310 0.5000 0.8286 1 Cl Cl3 1 0.6211 0.0000 0.5995 1 ]
ALEX_PBE
agm004742269
Pm2DyHo2Er
data_[Pm4Dy2Ho4Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [7.0328] _cell_length_b [9.7147] _cell_length_c [5.6184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Pm2DyHo2Er] _chemical_formula_sum '[Pm4 Dy2 Ho4 Er2]' _cell_volume [383.8584] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2496 0.6672 0.5000 1 Dy Dy1 2 0.0000 0.0000 0.5000 1 Ho Ho2 4 0.2498 0.3338 0.5000 1 Er Er3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001347180
TmThCuHg
data_[Tm4Th4Cu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3197] _cell_length_b [7.3197] _cell_length_c [7.3197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmThCuHg] _chemical_formula_sum '[Tm4 Th4 Cu4 Hg4]' _cell_volume [392.1761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.5000 1 Th Th1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004693443
Na3Zr3AgS8
data_[Na9Zr9Ag3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5652] _cell_length_b [7.5652] _cell_length_c [19.9770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3Zr3AgS8] _chemical_formula_sum '[Na9 Zr9 Ag3 S24]' _cell_volume [990.1578] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1 Zr Zr1 9 0.0000 0.5000 0.0000 1 Ag Ag2 3 -0.0000 -0.0000 0.0000 1 S S3 18 0.0207 0.5104 0.2606 1 S S4 6 0.0000 0.0000 0.2588 1 ]
ALEX_PBE
agm004684594
Rb3Na3CoBr8
data_[Rb9Na9Co3Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7911] _cell_length_b [8.7911] _cell_length_c [23.4680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3Na3CoBr8] _chemical_formula_sum '[Rb9 Na9 Co3 Br24]' _cell_volume [1570.7051] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1 Na Na1 9 0.0000 0.5000 0.0000 1 Co Co2 3 -0.0000 -0.0000 0.0000 1 Br Br3 18 0.0405 0.5203 0.7292 1 Br Br4 6 0.0000 0.0000 0.2635 1 ]
ALEX_PBE
agm001251471
Pr12Os3O5
data_[Pr96Os24O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.8329] _cell_length_b [15.8329] _cell_length_c [15.8329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Pr12Os3O5] _chemical_formula_sum '[Pr96 Os24 O40]' _cell_volume [3969.0339] _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 [ Pr Pr0 96 0.0309 0.0570 0.6517 1 Os Os1 24 0.0000 0.2500 0.1250 1 O O2 24 0.0000 0.2500 0.3750 1 O O3 16 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002831787
Hf2GaGe
data_[Hf8Ga4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3432] _cell_length_b [7.3432] _cell_length_c [5.9157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hf2GaGe] _chemical_formula_sum '[Hf8 Ga4 Ge4]' _cell_volume [318.9933] _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 8 0.2460 0.2500 0.1250 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
OQMD
416195
Hf2NpTe
data_[Hf8Np4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1079] _cell_length_b [7.1079] _cell_length_c [7.1079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Hf2NpTe] _chemical_formula_sum '[Hf8 Np4 Te4]' _cell_volume [359.1092] _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 8 0.2500 0.2500 0.2500 1 Np Np1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004879393
KMn2TlO8
data_[K1Mn2Tl1O8] 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 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.6869] _cell_length_b [5.6869] _cell_length_c [8.6658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [KMn2TlO8] _chemical_formula_sum '[K1 Mn2 Tl1 O8]' _cell_volume [242.7069] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.3333 0.6667 0.7963 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 O O3 6 0.1119 0.3666 0.7344 1 O O4 2 0.3333 0.6667 0.9824 1 ]