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8.78k
ALEX_PBE
agm004147548
Cr2NiTe
data_[Cr4Ni2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7593] _cell_length_b [3.7593] _cell_length_c [7.8326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cr2NiTe] _chemical_formula_sum '[Cr4 Ni2 Te2]' _cell_volume [110.6941] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.5000 0.2500 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001932404
YPu2Si
data_[Y3Pu6Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4620] _cell_length_b [3.4620] _cell_length_c [30.5561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YPu2Si] _chemical_formula_sum '[Y3 Pu6 Si3]' _cell_volume [317.1609] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 -0.0000 -0.0000 0.5000 1 Pu Pu1 6 0.0000 0.0000 0.2652 1 Si Si2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004669382
Tl3Co2AgBr8
data_[Tl3Co2Ag1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.6353] _cell_length_b [7.6353] _cell_length_c [9.2981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tl3Co2AgBr8] _chemical_formula_sum '[Tl3 Co2 Ag1 Br8]' _cell_volume [469.4379] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.3333 0.6667 0.6201 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Co Co2 2 0.3333 0.6667 0.2073 1 Ag Ag3 1 0.0000 0.0000 0.5000 1 Br Br4 6 0.1650 0.3301 0.3032 1 Br Br5 2 0.3333 0.6667 0.9549 1 ]
ALEX_PBE
agm006183971
DyH4
data_[Dy1H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2056] _cell_length_b [4.2056] _cell_length_c [4.2056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [DyH4] _chemical_formula_sum '[Dy1 H4]' _cell_volume [74.3837] _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 H H1 3 0.0000 0.0000 0.5000 1 H H2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004565126
HfTl2(Br2F)2
data_[Hf2Tl4Br8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0291] _cell_length_b [7.7090] _cell_length_c [6.0086] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5545] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfTl2(Br2F)2] _chemical_formula_sum '[Hf2 Tl4 Br8 F4]' _cell_volume [541.6779] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.1892 0.5000 0.2901 1 Br Br2 8 0.0982 0.2467 0.8043 1 F F3 4 0.1329 0.0000 0.2635 1 ]
ALEX_PBE
agm003695319
Pm(NdSm)6
data_[Pm1Nd6Sm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.7670] _cell_length_b [6.7670] _cell_length_c [11.6247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Pm(NdSm)6] _chemical_formula_sum '[Pm1 Nd6 Sm6]' _cell_volume [461.0099] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Nd Nd1 2 0.0000 0.0000 0.3513 1 Nd Nd2 2 0.3333 0.6667 0.0000 1 Nd Nd3 2 0.3333 0.6667 0.5000 1 Sm Sm4 6 0.0000 0.5000 0.2496 1 ]
OQMD
1624475
GdTm6Lu
data_[Gd1Tm6Lu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [7.0988] _cell_length_b [7.0988] _cell_length_c [5.5221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [GdTm6Lu] _chemical_formula_sum '[Gd1 Tm6 Lu1]' _cell_volume [240.9935] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.0000 0.0000 0.0000 1 Tm Tm1 3 0.0009 0.5004 0.0000 1 Tm Tm2 3 0.1670 0.3341 0.5000 1 Lu Lu3 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm004572840
Cs2NiAg2F6
data_[Cs4Ni2Ag4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3415] _cell_length_b [6.5949] _cell_length_c [6.5225] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9217] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2NiAg2F6] _chemical_formula_sum '[Cs4 Ni2 Ag4 F12]' _cell_volume [431.0638] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2175 0.5000 0.6706 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 Ag Ag2 4 0.0759 0.0000 0.7481 1 F F3 8 0.0274 0.2866 0.2466 1 F F4 4 0.2033 0.5000 0.1320 1 ]
ALEX_PBE
agm001465762
HfTcAg2Os
data_[Hf1Tc1Ag2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0577] _cell_length_b [5.0577] _cell_length_c [4.7605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfTcAg2Os] _chemical_formula_sum '[Hf1 Tc1 Ag2 Os1]' _cell_volume [121.7740] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005142546
LiNd2Al2Pd5
data_[Li2Nd4Al4Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.5591] _cell_length_b [10.5591] _cell_length_c [3.3189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [LiNd2Al2Pd5] _chemical_formula_sum '[Li2 Nd4 Al4 Pd10]' _cell_volume [370.0388] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.1748 0.3252 0.0000 1 Al Al2 4 0.1271 0.6271 0.0000 1 Pd Pd3 8 0.0599 0.7983 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004788472
BaLi2HfS4
data_[Ba2Li4Hf2S8] 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 Hf 1.3000 1.5500 0.8500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.8154] _cell_length_b [6.8154] _cell_length_c [8.3991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [BaLi2HfS4] _chemical_formula_sum '[Ba2 Li4 Hf2 S8]' _cell_volume [390.1317] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Li Li1 4 0.0000 0.5000 0.2500 1 Hf Hf2 2 0.0000 0.0000 0.5000 1 S S3 8 0.2017 0.2017 0.6675 1 ]
ALEX_PBE
agm005718821
TaTc2P
data_[Ta4Tc8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1878] _cell_length_b [9.9647] _cell_length_c [7.3303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TaTc2P] _chemical_formula_sum '[Ta4 Tc8 P4]' _cell_volume [232.8474] _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 0.0492 0.7500 1 Tc Tc1 8 0.0000 0.3645 0.5462 1 P P2 4 0.0000 0.2386 0.2500 1 ]
ALEX_SCAN
agm002196299
Sc(MnAl2)2
data_[Sc2Mn4Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.9664] _cell_length_b [6.1694] _cell_length_c [6.5309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sc(MnAl2)2] _chemical_formula_sum '[Sc2 Mn4 Al8]' _cell_volume [200.1053] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.2227 0.5000 0.0000 1 Al Al2 8 0.0000 0.2929 0.3082 1 ]
ALEX_PBE
agm002501122
K3VIn
data_[K3V1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.4486] _cell_length_b [6.4486] _cell_length_c [6.4486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [K3VIn] _chemical_formula_sum '[K3 V1 In1]' _cell_volume [268.1641] _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 3 0.0000 0.5000 0.5000 1 V V1 1 0.5000 0.5000 0.5000 1 In In2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005524418
Si4As5
data_[Si8As10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.2680] _cell_length_b [8.2680] _cell_length_c [5.3510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Si4As5] _chemical_formula_sum '[Si8 As10]' _cell_volume [316.7846] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 6 0.0000 0.3559 0.2500 1 Si Si1 2 0.0000 0.0000 0.0000 1 As As2 6 0.0000 0.2827 0.7500 1 As As3 4 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm005953248
Nd(NiSn2)2
data_[Nd4Ni8Sn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [19.1346] _cell_length_b [4.3756] _cell_length_c [7.1893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Nd(NiSn2)2] _chemical_formula_sum '[Nd4 Ni8 Sn16]' _cell_volume [601.9302] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1396 0.7500 0.5321 1 Ni Ni1 4 0.0369 0.2500 0.2504 1 Ni Ni2 4 0.2100 0.7500 0.9979 1 Sn Sn3 4 0.0253 0.2500 0.6374 1 Sn Sn4 4 0.0683 0.7500 0.0076 1 Sn Sn5 4 0.1772 0.2500 0.2147 1 Sn Sn6 4 0.2053 0.2500 0.7983 1 ]
OQMD
1033211
NaTcBiSb
data_[Na4Tc4Bi4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9290] _cell_length_b [6.9290] _cell_length_c [6.9290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaTcBiSb] _chemical_formula_sum '[Na4 Tc4 Bi4 Sb4]' _cell_volume [332.6627] _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 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.2500 0.2500 0.7500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004222128
Ir2RhW
data_[Ir2Rh1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7491] _cell_length_b [3.8894] _cell_length_c [5.5285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ir2RhW] _chemical_formula_sum '[Ir2 Rh1 W1]' _cell_volume [59.1131] _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 [ Ir Ir0 2 0.5000 0.0000 0.2480 1 Rh Rh1 1 0.0000 0.5000 0.0000 1 W W2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003912825
IrWAu2
data_[Ir1W1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8468] _cell_length_b [4.9730] _cell_length_c [4.7368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9151] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [IrWAu2] _chemical_formula_sum '[Ir1 W1 Au2]' _cell_volume [67.0493] _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 [ Ir Ir0 1 0.0000 0.5000 0.5000 1 W W1 1 0.5000 0.5000 0.0000 1 Au Au2 2 0.2443 0.0000 0.2487 1 ]
ALEX_PBE
agm002466949
TiCuF3
data_[Ti1Cu1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0420] _cell_length_b [4.0420] _cell_length_c [4.0420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TiCuF3] _chemical_formula_sum '[Ti1 Cu1 F3]' _cell_volume [66.0388] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 F F2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004541032
Rb2Pr(TeBr)2
data_[Rb4Pr2Te4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.1469] _cell_length_b [6.1469] _cell_length_c [17.7778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2Pr(TeBr)2] _chemical_formula_sum '[Rb4 Pr2 Te4 Br4]' _cell_volume [671.7267] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.3567 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.5000 0.0000 1 Br Br3 4 0.0000 0.0000 0.1670 1 ]
ALEX_PBE
agm003376330
Ho3Ga8Ag3
data_[Ho6Ga16Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3114] _cell_length_b [9.5511] _cell_length_c [12.9871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ho3Ga8Ag3] _chemical_formula_sum '[Ho6 Ga16 Ag6]' _cell_volume [534.7904] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.1994 1 Ho Ho1 2 0.0000 0.0000 0.5000 1 Ga Ga2 8 0.0000 0.2821 0.3562 1 Ga Ga3 8 0.0000 0.3695 0.1588 1 Ag Ag4 4 0.0000 0.1966 0.0000 1 Ag Ag5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004904179
KPa2SbO8
data_[K2Pa4Sb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pa 1.5000 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.0341] _cell_length_b [7.2689] _cell_length_c [7.1715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [KPa2SbO8] _chemical_formula_sum '[K2 Pa4 Sb2 O16]' _cell_volume [366.6740] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.5000 0.2502 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 O O3 8 0.2010 0.0000 0.3024 1 O O4 4 0.0000 0.2921 0.5000 1 O O5 4 0.0000 0.3339 0.0000 1 ]
ALEX_PBE
agm005725554
Tm2MgPb3
data_[Tm4Mg2Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4293] _cell_length_b [15.5023] _cell_length_c [4.6562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tm2MgPb3] _chemical_formula_sum '[Tm4 Mg2 Pb6]' _cell_volume [319.7114] _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 4 0.0000 0.1557 0.5000 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.3316 0.0000 1 Pb Pb3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004619633
Tb3Ce2PrAs6
data_[Tb6Ce4Pr2As12] 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 Pr 1.1300 1.8500 1.0600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2663] _cell_length_b [12.5836] _cell_length_c [7.2518] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5044] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Ce2PrAs6] _chemical_formula_sum '[Tb6 Ce4 Pr2 As12]' _cell_volume [625.0312] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1655 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Ce Ce2 4 0.0000 0.3330 0.0000 1 Pr Pr3 2 0.0000 0.0000 0.0000 1 As As4 8 0.2458 0.3309 0.7451 1 As As5 4 0.2467 0.5000 0.2552 1 ]
ALEX_PBE
agm004591949
CeNp2Si2Ir7
data_[Ce2Np4Si4Ir14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Np 1.3600 1.7500 1.0000 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7599] _cell_length_b [5.6749] _cell_length_c [13.1083] _cell_angle_alpha [90.0000] _cell_angle_beta [97.4485] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeNp2Si2Ir7] _chemical_formula_sum '[Ce2 Np4 Si4 Ir14]' _cell_volume [424.8578] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Np Np1 4 0.0876 0.0000 0.3522 1 Si Si2 4 0.0744 0.5000 0.2618 1 Ir Ir3 8 0.2023 0.2496 0.8351 1 Ir Ir4 4 0.1637 0.5000 0.4408 1 Ir Ir5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001639490
RbZnSnHg2
data_[Rb1Zn1Sn1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5749] _cell_length_b [5.5749] _cell_length_c [5.2414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbZnSnHg2] _chemical_formula_sum '[Rb1 Zn1 Sn1 Hg2]' _cell_volume [162.9012] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 Hg Hg3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001979681
Th2OsRu
data_[Th6Os3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0611] _cell_length_b [4.0611] _cell_length_c [19.8582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th2OsRu] _chemical_formula_sum '[Th6 Os3 Ru3]' _cell_volume [283.6377] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 6 0.0000 0.0000 0.2498 1 Os Os1 3 -0.0000 -0.0000 0.5000 1 Ru Ru2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005559760
Cu2B2Pt3
data_[Cu4B4Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6415] _cell_length_b [3.2612] _cell_length_c [4.2958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4806] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cu2B2Pt3] _chemical_formula_sum '[Cu4 B4 Pt6]' _cell_volume [177.0975] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0920 0.5000 0.0618 1 B B1 4 0.1289 0.5000 0.5353 1 Pt Pt2 4 0.2117 0.0000 0.7356 1 Pt Pt3 2 0.0000 0.0000 0.5000 1 ]
OQMD
1731783
Na3MnSO3
data_[Na18Mn6S6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [8.4734] _cell_length_b [8.4734] _cell_length_c [11.8111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [161] _chemical_formula_structural [Na3MnSO3] _chemical_formula_sum '[Na18 Mn6 S6 O18]' _cell_volume [734.3952] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 18 0.0030 0.3137 0.3084 1 Mn Mn1 6 0.0000 0.0000 0.0938 1 S S2 6 0.0000 0.0000 0.4088 1 O O3 18 0.0040 0.1947 0.1338 1 ]
ALEX_PBE
agm002146316
NbCuAs2
data_[Nb4Cu4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9507] _cell_length_b [3.5517] _cell_length_c [12.5257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NbCuAs2] _chemical_formula_sum '[Nb4 Cu4 As8]' _cell_volume [264.7319] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0012 0.2500 0.3285 1 Cu Cu1 4 0.0363 0.2500 0.0879 1 As As2 4 0.1612 0.2500 0.8063 1 As As3 4 0.1820 0.2500 0.5327 1 ]
ALEX_PBE
agm004185852
TaCoSe2
data_[Ta1Co1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.1755] _cell_length_b [3.1869] _cell_length_c [5.2190] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8304] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TaCoSe2] _chemical_formula_sum '[Ta1 Co1 Se2]' _cell_volume [64.9090] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.0000 1 Co Co1 1 0.0000 0.0000 0.5000 1 Se Se2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004441587
BeZnHg2
data_[Be1Zn1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.2732] _cell_length_b [4.2732] _cell_length_c [4.9239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BeZnHg2] _chemical_formula_sum '[Be1 Zn1 Hg2]' _cell_volume [77.8672] _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 0.3333 0.6667 0.5033 1 Zn Zn1 1 0.0000 0.0000 0.3488 1 Hg Hg2 1 0.3333 0.6667 0.0140 1 Hg Hg3 1 0.6667 0.3333 0.6339 1 ]
ALEX_PBE
agm005875367
Ac8LaY2
data_[Ac16La2Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.9734] _cell_length_b [9.1842] _cell_length_c [17.1037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac8LaY2] _chemical_formula_sum '[Ac16 La2 Y4]' _cell_volume [938.3285] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.0000 0.2938 0.3558 1 Ac Ac1 4 0.0000 0.2021 0.0000 1 Ac Ac2 4 0.0000 0.5000 0.1593 1 La La3 2 0.0000 0.0000 0.5000 1 Y Y4 4 0.0000 0.0000 0.2001 1 ]
ALEX_PBE
agm005810802
Ce6Tc2Te
data_[Ce12Tc4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.3899] _cell_length_b [4.9390] _cell_length_c [8.9448] _cell_angle_alpha [90.0000] _cell_angle_beta [95.9510] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce6Tc2Te] _chemical_formula_sum '[Ce12 Tc4 Te2]' _cell_volume [456.5346] _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 0.0526 0.0000 0.8619 1 Ce Ce1 4 0.1060 0.5000 0.1581 1 Ce Ce2 4 0.1991 0.5000 0.6195 1 Tc Tc3 4 0.2313 0.5000 0.8832 1 Te Te4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003647095
Na4DyTl5
data_[Na4Dy1Tl5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6177] _cell_length_b [3.6177] _cell_length_c [21.6479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na4DyTl5] _chemical_formula_sum '[Na4 Dy1 Tl5]' _cell_volume [283.3244] _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 2 0.0000 0.0000 0.1915 1 Na Na1 2 0.0000 0.0000 0.3961 1 Dy Dy2 1 0.0000 0.0000 0.0000 1 Tl Tl3 2 0.5000 0.5000 0.0941 1 Tl Tl4 2 0.5000 0.5000 0.2927 1 Tl Tl5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001637249
La2MgCoH
data_[La2Mg1Co1H1] 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 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2861] _cell_length_b [5.2861] _cell_length_c [3.7422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2MgCoH] _chemical_formula_sum '[La2 Mg1 Co1 H1]' _cell_volume [104.5673] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Co Co2 1 0.0000 0.0000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
OQMD
476111
Lu2ZnCd
data_[Lu8Zn4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0950] _cell_length_b [7.0950] _cell_length_c [7.0950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Lu2ZnCd] _chemical_formula_sum '[Lu8 Zn4 Cd4]' _cell_volume [357.1536] _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 [ Lu Lu0 8 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001349555
AcTlAgAu
data_[Ac4Tl4Ag4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5025] _cell_length_b [7.5025] _cell_length_c [7.5025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcTlAgAu] _chemical_formula_sum '[Ac4 Tl4 Ag4 Au4]' _cell_volume [422.2896] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001556788
CuAgSn2Cl
data_[Cu1Ag1Sn2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3265] _cell_length_b [5.3265] _cell_length_c [4.9015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuAgSn2Cl] _chemical_formula_sum '[Cu1 Ag1 Sn2 Cl1]' _cell_volume [139.0628] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001111949
RbAcP2
data_[Rb4Ac4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ac 1.1000 1.9500 1.2600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6609] _cell_length_b [7.6609] _cell_length_c [7.6609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbAcP2] _chemical_formula_sum '[Rb4 Ac4 P8]' _cell_volume [449.6069] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Ac Ac1 4 0.0000 0.0000 0.0000 1 P P2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005960915
Mn3IBr7
data_[Mn6I2Br14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.4807] _cell_length_b [7.5851] _cell_length_c [8.8528] _cell_angle_alpha [90.0000] _cell_angle_beta [127.8941] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Mn3IBr7] _chemical_formula_sum '[Mn6 I2 Br14]' _cell_volume [714.3501] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.1784 0.2525 0.6015 1 Mn Mn1 2 0.4275 0.5000 0.6032 1 I I2 2 0.2124 0.0000 0.8735 1 Br Br3 4 0.4258 0.2698 0.7989 1 Br Br4 4 0.4310 0.2702 0.4084 1 Br Br5 2 0.1589 0.5000 0.3672 1 Br Br6 2 0.1674 0.0000 0.4026 1 Br Br7 2 0.1891 0.5000 0.8048 1 ]
QE_TB
JQE-616883
Ag2Mo
data_[Ag2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2240] _cell_length_b [5.2915] _cell_length_c [4.7226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ag2Mo] _chemical_formula_sum '[Ag2 Mo1]' _cell_volume [105.5553] _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 2 0.0000 0.2000 0.0000 1 Mo Mo1 1 0.0000 0.0000 0.4000 1 ]
OQMD
1091334
PrCoPO
data_[Pr2Co2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.4107] _cell_length_b [4.1273] _cell_length_c [7.0158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [PrCoPO] _chemical_formula_sum '[Pr2 Co2 P2 O2]' _cell_volume [127.7177] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.5000 0.0000 0.3470 1 Co Co1 2 0.0000 0.0000 0.6997 1 P P2 2 0.0000 0.0000 0.0263 1 O O3 2 0.5000 0.0000 0.6810 1 ]
ALEX_PBE
agm005725757
Tb11Cd9Pd4
data_[Tb22Cd18Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [14.6682] _cell_length_b [22.0874] _cell_length_c [3.6609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb11Cd9Pd4] _chemical_formula_sum '[Tb22 Cd18 Pd8]' _cell_volume [1186.0605] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2434 0.1705 0.5000 1 Tb Tb1 4 0.0000 0.1625 0.5000 1 Tb Tb2 4 0.0000 0.3710 0.5000 1 Tb Tb3 4 0.1963 0.5000 0.5000 1 Tb Tb4 2 0.0000 0.0000 0.5000 1 Cd Cd5 8 0.1046 0.2617 0.0000 1 Cd Cd6 8 0.1430 0.0719 0.0000 1 Cd Cd7 2 0.0000 0.5000 0.0000 1 Pd Pd8 8 0.1503 0.4000 0.0000 1 ]
ALEX_PBE
agm005728519
PaReO6
data_[Pa2Re2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1925] _cell_length_b [9.2337] _cell_length_c [5.1384] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0436] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PaReO6] _chemical_formula_sum '[Pa2 Re2 O12]' _cell_volume [240.0072] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Re Re1 2 0.0000 0.5000 0.5000 1 O O2 8 0.2156 0.3631 0.7243 1 O O3 4 0.2401 0.5000 0.2705 1 ]
ALEX_PBE
agm001694041
VHgSCl2
data_[V1Hg1S1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8974] _cell_length_b [4.8974] _cell_length_c [4.6212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VHgSCl2] _chemical_formula_sum '[V1 Hg1 S1 Cl2]' _cell_volume [110.8381] _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 [ V V0 1 0.0000 0.0000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001293743
TmScTiTl
data_[Tm4Sc4Ti4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2141] _cell_length_b [7.2141] _cell_length_c [7.2141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmScTiTl] _chemical_formula_sum '[Tm4 Sc4 Ti4 Tl4]' _cell_volume [375.4420] _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 Sc Sc1 4 0.0000 0.0000 0.0000 1 Ti Ti2 4 0.2500 0.2500 0.2500 1 Tl Tl3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001324775
ThZnCdNi
data_[Th4Zn4Cd4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8388] _cell_length_b [6.8388] _cell_length_c [6.8388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThZnCdNi] _chemical_formula_sum '[Th4 Zn4 Cd4 Ni4]' _cell_volume [319.8400] _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 [ Th Th0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Ni Ni3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004436232
RePt2Br
data_[Re4Pt8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4074] _cell_length_b [6.4074] _cell_length_c [6.4074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RePt2Br] _chemical_formula_sum '[Re4 Pt8 Br4]' _cell_volume [263.0564] _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 [ Re Re0 4 0.2500 0.2500 0.7500 1 Pt Pt1 4 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 Br Br3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001108488
Ce3DyO
data_[Ce3Dy1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9373] _cell_length_b [4.9373] _cell_length_c [4.9373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ce3DyO] _chemical_formula_sum '[Ce3 Dy1 O1]' _cell_volume [120.3563] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.5000 1 Dy Dy1 1 0.5000 0.5000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001405371
TbEuTmIn
data_[Tb4Eu4Tm4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Eu 1.2000 1.8500 1.1985 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7635] _cell_length_b [7.7635] _cell_length_c [7.7635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbEuTmIn] _chemical_formula_sum '[Tb4 Eu4 Tm4 In4]' _cell_volume [467.9190] _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 0.2500 1 Eu Eu1 4 0.0000 0.0000 0.0000 1 Tm Tm2 4 0.2500 0.2500 0.7500 1 In In3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002364789
SrCa2SbO6
data_[Sr3Ca6Sb3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.9501] _cell_length_b [5.9501] _cell_length_c [14.3856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [SrCa2SbO6] _chemical_formula_sum '[Sr3 Ca6 Sb3 O18]' _cell_volume [441.0690] _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 [ Sr Sr0 3 0.0000 -0.0000 0.0000 1 Ca Ca1 6 0.0000 0.0000 0.2821 1 Sb Sb2 3 0.0000 0.0000 0.5000 1 O O3 18 0.0117 0.2730 0.5840 1 ]
ALEX_PBE
agm005052791
AcUNiSe4
data_[Ac2U2Ni2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 U 1.3800 1.7500 0.9913 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.8286] _cell_length_b [6.1075] _cell_length_c [8.4853] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3593] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AcUNiSe4] _chemical_formula_sum '[Ac2 U2 Ni2 Se8]' _cell_volume [337.7703] _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 0.2452 0.7500 0.4353 1 U U1 2 0.2450 0.7500 0.9430 1 Ni Ni2 2 0.2580 0.2500 0.1783 1 Se Se3 4 0.4812 0.0095 0.7671 1 Se Se4 2 0.0729 0.2500 0.3735 1 Se Se5 2 0.0749 0.2500 0.9015 1 ]
ALEX_SCAN
agm002891420
HfSiPd2
data_[Hf4Si4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.8944] _cell_length_b [3.8944] _cell_length_c [17.6183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfSiPd2] _chemical_formula_sum '[Hf4 Si4 Pd8]' _cell_volume [267.2058] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2315 0.2500 0.6250 1 ]
MP
mp-531184
Zr6NCl15
data_[Zr96N16Cl240] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [21.6119] _cell_length_b [21.6119] _cell_length_c [21.6119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Zr6NCl15] _chemical_formula_sum '[Zr96 N16 Cl240]' _cell_volume [10094.4258] _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 [ Zr Zr0 96 0.0345 0.0798 0.5608 1 N N1 16 0.0000 0.0000 0.0000 1 Cl Cl2 96 0.0194 0.8919 0.6230 1 Cl Cl3 96 0.0287 0.0500 0.1551 1 Cl Cl4 48 0.0729 0.1771 0.6250 1 ]
ALEX_PBE
agm003532662
Tb8TlBi2
data_[Tb16Tl2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4216] _cell_length_b [5.2189] _cell_length_c [7.0177] _cell_angle_alpha [90.0000] _cell_angle_beta [92.6733] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb8TlBi2] _chemical_formula_sum '[Tb16 Tl2 Bi4]' _cell_volume [673.9545] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0296 0.0000 0.7487 1 Tb Tb1 4 0.0917 0.5000 0.4411 1 Tb Tb2 4 0.1642 0.5000 0.9133 1 Tb Tb3 4 0.2139 0.0000 0.6187 1 Tl Tl4 2 0.0000 0.5000 0.0000 1 Bi Bi5 4 0.1620 0.0000 0.1745 1 ]
OQMD
907847
AcBPb
data_[Ac4B4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8502] _cell_length_b [6.8502] _cell_length_c [6.8502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcBPb] _chemical_formula_sum '[Ac4 B4 Pb4]' _cell_volume [321.4431] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 B B1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002799548
BeVCu2
data_[Be4V4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.4226] _cell_length_b [3.4226] _cell_length_c [16.8501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BeVCu2] _chemical_formula_sum '[Be4 V4 Cu8]' _cell_volume [197.3837] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.5000 1 V V1 4 0.0000 0.0000 0.0000 1 Cu Cu2 8 0.2335 0.2500 0.6250 1 ]
ALEX_PBE
agm001008987
PmGaPt
data_[Pm6Ga6Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8959] _cell_length_b [4.8959] _cell_length_c [20.5950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmGaPt] _chemical_formula_sum '[Pm6 Ga6 Pt6]' _cell_volume [427.5204] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.3896 1 Ga Ga1 6 0.0000 0.0000 0.1200 1 Pt Pt2 6 0.0000 0.0000 0.2433 1 ]
ALEX_PBE
agm001301906
PmThIrPt
data_[Pm4Th4Ir4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1571] _cell_length_b [7.1571] _cell_length_c [7.1571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmThIrPt] _chemical_formula_sum '[Pm4 Th4 Ir4 Pt4]' _cell_volume [366.6100] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Th Th1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004348569
ZrSiSb2
data_[Zr2Si2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7305] _cell_length_b [5.1118] _cell_length_c [9.0501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ZrSiSb2] _chemical_formula_sum '[Zr2 Si2 Sb4]' _cell_volume [172.5796] _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 [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Si Si1 2 0.0000 0.5000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.2191 1 ]
OQMD
888898
GdInBi
data_[Gd4In4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3420] _cell_length_b [7.3420] _cell_length_c [7.3420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdInBi] _chemical_formula_sum '[Gd4 In4 Bi4]' _cell_volume [395.7657] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 In In1 4 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006132507
Hf6ReRu5
data_[Hf12Re2Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5967] _cell_length_b [6.4950] _cell_length_c [13.7803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Hf6ReRu5] _chemical_formula_sum '[Hf12 Re2 Ru10]' _cell_volume [411.4115] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.0000 0.2496 0.1662 1 Hf Hf1 4 0.0000 0.2507 0.5000 1 Re Re2 2 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.3330 1 Ru Ru4 4 0.0000 0.5000 0.3325 1 Ru Ru5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001560651
KCr2BiI
data_[K1Cr2Bi1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9840] _cell_length_b [5.9840] _cell_length_c [6.1317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCr2BiI] _chemical_formula_sum '[K1 Cr2 Bi1 I1]' _cell_volume [219.5681] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.0000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001033059
RbRhS
data_[Rb2Rh2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0294] _cell_length_b [4.0294] _cell_length_c [10.6107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [RbRhS] _chemical_formula_sum '[Rb2 Rh2 S2]' _cell_volume [172.2797] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.7921 1 Rh Rh1 2 0.0000 0.0000 0.5000 1 S S2 2 0.0000 0.5000 0.3757 1 ]
ALEX_PBE
agm005869882
Zn2Pd9Pb
data_[Zn2Pd9Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0037] _cell_length_b [4.0037] _cell_length_c [11.8153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zn2Pd9Pb] _chemical_formula_sum '[Zn2 Pd9 Pb1]' _cell_volume [189.3928] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.3403 1 Pd Pd1 4 0.0000 0.5000 0.1803 1 Pd Pd2 2 0.0000 0.5000 0.5000 1 Pd Pd3 2 0.5000 0.5000 0.3400 1 Pd Pd4 1 0.5000 0.5000 0.0000 1 Pb Pb5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005754181
CsFeI4
data_[Cs4Fe4I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Fe 1.8300 1.4000 0.8525 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.4373] _cell_length_b [8.2427] _cell_length_c [11.0594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsFeI4] _chemical_formula_sum '[Cs4 Fe4 I16]' _cell_volume [1224.9349] _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 0.1822 0.7500 0.8418 1 Fe Fe1 4 0.0601 0.7500 0.3009 1 I I2 8 0.0853 0.0019 0.1669 1 I I3 4 0.1160 0.2500 0.6168 1 I I4 4 0.1915 0.7500 0.4671 1 ]
ALEX_PBE
agm006058335
Y5Er12Tm
data_[Y10Er24Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [14.9464] _cell_length_b [14.9772] _cell_length_c [4.9758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y5Er12Tm] _chemical_formula_sum '[Y10 Er24 Tm2]' _cell_volume [1113.8641] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.1658 0.5000 1 Y Y1 4 0.0000 0.3334 0.0000 1 Y Y2 2 0.0000 0.5000 0.5000 1 Er Er3 8 0.1675 0.1662 0.0000 1 Er Er4 8 0.1681 0.3332 0.5000 1 Er Er5 4 0.1671 0.0000 0.5000 1 Er Er6 4 0.1681 0.5000 0.0000 1 Tm Tm7 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005200261
LaSmTeP
data_[La3Sm3Te3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2337] _cell_length_b [4.2337] _cell_length_c [22.6791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaSmTeP] _chemical_formula_sum '[La3 Sm3 Te3 P3]' _cell_volume [352.0390] _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 0.1569 1 Sm Sm1 3 0.0000 0.0000 0.3496 1 Te Te2 3 0.0000 0.0000 0.5887 1 P P3 3 0.0000 0.0000 0.7519 1 ]
ALEX_PBE
agm005055977
GaAgGeS4
data_[Ga2Ag2Ge2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.7635] _cell_length_b [5.7635] _cell_length_c [9.8511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [GaAgGeS4] _chemical_formula_sum '[Ga2 Ag2 Ge2 S8]' _cell_volume [327.2295] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.0000 0.5000 0.7500 1 Ag Ag1 2 0.0000 0.5000 0.2500 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 S S3 8 0.2201 0.7433 0.8855 1 ]
ALEX_PBE
agm005835758
Zr2TiPd9
data_[Zr2Ti1Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0033] _cell_length_b [4.0033] _cell_length_c [11.9839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2TiPd9] _chemical_formula_sum '[Zr2 Ti1 Pd9]' _cell_volume [192.0615] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.3293 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.1611 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3307 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001596591
ZnTeAs2H
data_[Zn1Te1As2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8629] _cell_length_b [4.8629] _cell_length_c [5.4147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnTeAs2H] _chemical_formula_sum '[Zn1 Te1 As2 H1]' _cell_volume [128.0453] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.0000 1 Te Te1 1 0.5000 0.5000 0.5000 1 As As2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002178047
Ga5(PSe)3
data_[Ga5P3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8389] _cell_length_b [11.4965] _cell_length_c [5.4696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ga5(PSe)3] _chemical_formula_sum '[Ga5 P3 Se3]' _cell_volume [241.3917] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.0000 0.3377 0.9901 1 Ga Ga1 2 0.5000 0.1645 0.5007 1 Ga Ga2 1 0.0000 0.0000 0.9979 1 P P3 2 0.0000 0.1673 0.7496 1 P P4 1 0.5000 0.0000 0.2469 1 Se Se5 2 0.5000 0.3461 0.2724 1 Se Se6 1 0.0000 0.5000 0.7296 1 ]
ALEX_PBE
agm005659693
HoTm2N3
data_[Ho4Tm8N12] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8382] _cell_length_b [4.8341] _cell_length_c [10.2589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HoTm2N3] _chemical_formula_sum '[Ho4 Tm8 N12]' _cell_volume [339.1198] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.1254 0.2500 0.4165 1 Tm Tm1 4 0.1246 0.2500 0.0833 1 Tm Tm2 4 0.1250 0.2500 0.7503 1 N N3 4 0.1230 0.7500 0.0844 1 N N4 4 0.1251 0.7500 0.7496 1 N N5 4 0.1272 0.7500 0.4160 1 ]
QE_TB
JQE-123187
BaBi2Sb
data_[Ba1Bi2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2049] _cell_length_b [4.2049] _cell_length_c [7.3604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaBi2Sb] _chemical_formula_sum '[Ba1 Bi2 Sb1]' _cell_volume [130.1387] _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 0.7405 1 Bi Bi1 1 0.0000 0.0000 0.0525 1 Bi Bi2 1 0.5000 0.5000 0.2510 1 Sb Sb3 1 0.0000 0.0000 0.4560 1 ]
ALEX_PBE
agm005812396
Y2Ho2Er
data_[Y4Ho4Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.2526] _cell_length_b [9.2526] _cell_length_c [3.7177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2Ho2Er] _chemical_formula_sum '[Y4 Ho4 Er2]' _cell_volume [318.2727] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1715 0.3285 0.5000 1 Ho Ho1 4 0.1272 0.6272 0.0000 1 Er Er2 2 0.0000 0.0000 0.0000 1 ]
OQMD
1492031
LaSbPRh2
data_[La2Sb2P2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2587] _cell_length_b [4.2587] _cell_length_c [10.7111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaSbPRh2] _chemical_formula_sum '[La2 Sb2 P2 Rh4]' _cell_volume [194.2645] _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 0.2276 1 Sb Sb1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.8764 1 Rh Rh3 2 0.0000 0.0000 0.0000 1 Rh Rh4 2 0.0000 0.5000 0.6591 1 ]
ALEX_PBE
agm005015582
TmPaAsN2
data_[Tm2Pa2As2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8681] _cell_length_b [3.8681] _cell_length_c [12.4125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TmPaAsN2] _chemical_formula_sum '[Tm2 Pa2 As2 N4]' _cell_volume [185.7147] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.8397 1 Pa Pa1 2 0.0000 0.0000 0.1654 1 As As2 2 0.0000 0.0000 0.5028 1 N N3 4 0.0000 0.5000 0.2461 1 ]
OQMD
355989
In2Au2O5
data_[In2Au2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8679] _cell_length_b [3.8679] _cell_length_c [8.5357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [In2Au2O5] _chemical_formula_sum '[In2 Au2 O5]' _cell_volume [127.7007] _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 [ In In0 2 0.5000 0.5000 0.2553 1 Au Au1 1 0.0000 0.0000 0.0000 1 Au Au2 1 0.0000 0.0000 0.5000 1 O O3 4 0.0000 0.5000 0.1532 1 O O4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004659586
Pm3Pr(Ho3Tm)2
data_[Pm6Pr2Ho12Tm4] 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 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1774] _cell_length_b [10.6936] _cell_length_c [11.7957] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0169] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3Pr(Ho3Tm)2] _chemical_formula_sum '[Pm6 Pr2 Ho12 Tm4]' _cell_volume [767.3251] _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 0.0000 0.1670 0.5000 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Ho Ho3 8 0.2496 0.3328 0.7519 1 Ho Ho4 4 0.2487 0.5000 0.2480 1 Tm Tm5 4 0.0000 0.3332 0.0000 1 ]
ALEX_PBE
agm004729963
Nd4Er3TmS8
data_[Nd12Er9Tm3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8364] _cell_length_b [7.8364] _cell_length_c [19.9187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd4Er3TmS8] _chemical_formula_sum '[Nd12 Er9 Tm3 S24]' _cell_volume [1059.3223] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 9 0.0000 0.5000 0.0000 1 Nd Nd1 3 -0.0000 -0.0000 0.0000 1 Er Er2 9 0.0000 0.5000 0.5000 1 Tm Tm3 3 0.0000 0.0000 0.5000 1 S S4 18 0.0011 0.5005 0.2428 1 S S5 6 0.0000 0.0000 0.2431 1 ]
ALEX_PBE
agm005078564
PmAlTeO6
data_[Pm2Al2Te2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.0994] _cell_length_b [5.0994] _cell_length_c [10.2071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PmAlTeO6] _chemical_formula_sum '[Pm2 Al2 Te2 O12]' _cell_volume [229.8638] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Al Al1 2 0.3333 0.6667 0.7500 1 Te Te2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0030 0.3725 0.6444 1 ]
ALEX_PBE
agm005479381
Tl4FeTe
data_[Tl16Fe4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0451] _cell_length_b [9.0451] _cell_length_c [9.0451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Tl4FeTe] _chemical_formula_sum '[Tl16 Fe4 Te4]' _cell_volume [740.0238] _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 16 0.1250 0.3750 0.8750 1 Fe Fe1 4 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003021829
La(TcIr)2
data_[La2Tc4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8430] _cell_length_b [7.8430] _cell_length_c [2.8225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La(TcIr)2] _chemical_formula_sum '[La2 Tc4 Ir4]' _cell_volume [173.6195] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.1179 0.3821 0.0000 1 Ir Ir2 4 0.1731 0.6731 0.5000 1 ]
ALEX_PBE
agm001631705
Ac2Eu
data_[Ac16Eu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5256] _cell_length_b [10.5256] _cell_length_c [10.5256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ac2Eu] _chemical_formula_sum '[Ac16 Eu8]' _cell_volume [1166.0988] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 16 0.1250 0.1250 0.1250 1 Eu Eu1 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006080567
Pr6Zn3Ga
data_[Pr12Zn6Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.4468] _cell_length_b [5.2040] _cell_length_c [11.7178] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4672] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pr6Zn3Ga] _chemical_formula_sum '[Pr12 Zn6 Ga2]' _cell_volume [552.4359] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.1181 0.7500 0.8766 1 Pr Pr1 2 0.1227 0.7500 0.1524 1 Pr Pr2 2 0.1440 0.2500 0.6656 1 Pr Pr3 2 0.2648 0.7500 0.5060 1 Pr Pr4 2 0.3468 0.2500 0.3213 1 Pr Pr5 2 0.4825 0.7500 0.1010 1 Zn Zn6 2 0.2303 0.2500 0.0315 1 Zn Zn7 2 0.3816 0.7500 0.7779 1 Zn Zn8 2 0.4673 0.2500 0.6216 1 Ga Ga9 2 0.0521 0.2500 0.3884 1 ]
OQMD
1454271
Ho3GaCo3
data_[Ho12Ga4Co12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0409] _cell_length_b [9.9359] _cell_length_c [12.8637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho3GaCo3] _chemical_formula_sum '[Ho12 Ga4 Co12]' _cell_volume [516.4745] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.0000 0.2936 0.1042 1 Ho Ho1 4 0.0000 0.0068 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Co Co3 8 0.0000 0.4161 0.5945 1 Co Co4 4 0.0000 0.2927 0.7500 1 ]
ALEX_PBE
agm002010113
Ac2PuP
data_[Ac6Pu3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0261] _cell_length_b [4.0261] _cell_length_c [33.3759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2PuP] _chemical_formula_sum '[Ac6 Pu3 P3]' _cell_volume [468.5301] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.1112 1 Pu Pu1 3 0.0000 0.0000 0.0000 1 P P2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
500296
PmMnBe2
data_[Pm4Mn4Be8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3142] _cell_length_b [6.3142] _cell_length_c [6.3142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmMnBe2] _chemical_formula_sum '[Pm4 Mn4 Be8]' _cell_volume [251.7399] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Be Be2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004085863
TaW2Au
data_[Ta1W2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3193] _cell_length_b [3.3193] _cell_length_c [6.1774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaW2Au] _chemical_formula_sum '[Ta1 W2 Au1]' _cell_volume [68.0626] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.7578 1 W W1 1 0.0000 0.0000 0.0066 1 W W2 1 0.5000 0.5000 0.2331 1 Au Au3 1 0.0000 0.0000 0.5025 1 ]
ALEX_PBE
agm001928954
LiAcO2
data_[Li3Ac3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7894] _cell_length_b [3.7894] _cell_length_c [15.4097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiAcO2] _chemical_formula_sum '[Li3 Ac3 O6]' _cell_volume [191.6336] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 Ac Ac1 3 -0.0000 -0.0000 0.5000 1 O O2 6 0.0000 0.0000 0.2481 1 ]
ALEX_PBE
agm003631087
BMo2C
data_[B2Mo4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.7890] _cell_length_b [2.8459] _cell_length_c [6.4430] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4150] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BMo2C] _chemical_formula_sum '[B2 Mo4 C2]' _cell_volume [82.8179] _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 [ B B0 2 0.3183 0.2500 0.2034 1 Mo Mo1 2 0.2024 0.7500 0.8939 1 Mo Mo2 2 0.2296 0.7500 0.4690 1 C C3 2 0.4766 0.2500 0.7542 1 ]
ALEX_SCAN
agm003209600
Zr2In
data_[Zr8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.1795] _cell_length_b [4.5117] _cell_length_c [9.3004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Zr2In] _chemical_formula_sum '[Zr8 In4]' _cell_volume [259.2968] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1023 0.2500 0.2325 1 Zr Zr1 4 0.1359 0.2500 0.5725 1 In In2 4 0.1499 0.2500 0.9007 1 ]
ALEX_PBE
agm004994870
NaTmCuSe2
data_[Na2Tm2Cu2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.0981] _cell_length_b [4.5090] _cell_length_c [7.8238] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8569] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [NaTmCuSe2] _chemical_formula_sum '[Na2 Tm2 Cu2 Se4]' _cell_volume [247.4138] _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 0.5000 0.1461 0.7500 1 Tm Tm1 2 0.0000 0.4935 0.2500 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.2642 0.3274 0.0341 1 ]
ALEX_PBE
agm006052143
Tm4ZnS3
data_[Tm8Zn2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.9739] _cell_length_b [11.0776] _cell_length_c [3.8146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tm4ZnS3] _chemical_formula_sum '[Tm8 Zn2 S6]' _cell_volume [336.9478] _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 4 0.0000 0.2496 0.0000 1 Tm Tm1 4 0.2475 0.5000 0.5000 1 Zn Zn2 2 0.0000 0.0000 0.0000 1 S S3 4 0.2500 0.2500 0.5000 1 S S4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002813291
Ba2CdBi
data_[Ba8Cd4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.3901] _cell_length_b [9.3901] _cell_length_c [8.4226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2CdBi] _chemical_formula_sum '[Ba8 Cd4 Bi4]' _cell_volume [742.6523] _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 8 0.2410 0.2500 0.1250 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005404336
Mg(CdHg)3
data_[Mg2Cd6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [8.0597] _cell_length_b [8.0597] _cell_length_c [8.0597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Mg(CdHg)3] _chemical_formula_sum '[Mg2 Cd6 Hg6]' _cell_volume [523.5424] _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 0.0000 1 Cd Cd1 6 0.0000 0.2500 0.5000 1 Hg Hg2 6 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm002932635
Mg(ZnAu)2
data_[Mg2Zn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6065] _cell_length_b [3.6065] _cell_length_c [13.1937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg(ZnAu)2] _chemical_formula_sum '[Mg2 Zn4 Au4]' _cell_volume [171.6033] _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 0.0000 1 Zn Zn1 4 0.0000 0.5000 0.2500 1 Au Au2 4 0.0000 0.0000 0.3974 1 ]
ALEX_PBE
agm001524986
K2InAsPd
data_[K2In1As1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3058] _cell_length_b [6.3058] _cell_length_c [5.1549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2InAsPd] _chemical_formula_sum '[K2 In1 As1 Pd1]' _cell_volume [204.9717] _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 0.0000 0.5000 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 As As2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]