Database
stringclasses
6 values
Material ID
stringlengths
4
12
Reduced Formula
stringlengths
1
25
CIF
stringlengths
759
8.78k
ALEX_PBE
agm002599389
Zn3SiNi
data_[Zn3Si1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5163] _cell_length_b [4.5163] _cell_length_c [4.5163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zn3SiNi] _chemical_formula_sum '[Zn3 Si1 Ni1]' _cell_volume [92.1158] _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 3 0.0000 0.0000 0.5000 1 Si Si1 1 0.5000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001470981
AlSbCO2
data_[Al1Sb1C1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0179] _cell_length_b [4.0179] _cell_length_c [3.7856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlSbCO2] _chemical_formula_sum '[Al1 Sb1 C1 O2]' _cell_volume [61.1139] _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 [ Al Al0 1 0.0000 0.0000 0.5000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003736002
Zn4AgPd
data_[Zn8Ag2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5106] _cell_length_b [8.8549] _cell_length_c [4.5263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Zn4AgPd] _chemical_formula_sum '[Zn8 Ag2 Pd2]' _cell_volume [180.7843] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.1652 0.0000 1 Zn Zn1 4 0.0000 0.3299 0.5000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001442617
Mn2CoAgC
data_[Mn2Co1Ag1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8847] _cell_length_b [4.8847] _cell_length_c [4.6362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2CoAgC] _chemical_formula_sum '[Mn2 Co1 Ag1 C1]' _cell_volume [110.6189] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.0000 1 Co Co1 1 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 C C3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005038188
UTaTiC3
data_[U2Ta2Ti2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.5850] _cell_length_b [3.2296] _cell_length_c [8.4015] _cell_angle_alpha [90.0000] _cell_angle_beta [102.4718] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [UTaTiC3] _chemical_formula_sum '[U2 Ta2 Ti2 C6]' _cell_volume [147.9667] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.3505 0.7500 0.7994 1 Ta Ta1 2 0.1318 0.7500 0.1405 1 Ti Ti2 2 0.2246 0.2500 0.4502 1 C C3 2 0.0447 0.2500 0.6539 1 C C4 2 0.2598 0.2500 0.0059 1 C C5 2 0.4466 0.7500 0.3388 1 ]
ALEX_SCAN
agm001711428
KInSbI2
data_[K1In1Sb1I2] 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 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3473] _cell_length_b [6.3473] _cell_length_c [6.2826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KInSbI2] _chemical_formula_sum '[K1 In1 Sb1 I2]' _cell_volume [253.1117] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001330824
ErCdHgPb
data_[Er4Cd4Hg4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4262] _cell_length_b [7.4262] _cell_length_c [7.4262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErCdHgPb] _chemical_formula_sum '[Er4 Cd4 Hg4 Pb4]' _cell_volume [409.5419] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm004198105
Ag2MoRu
data_[Ag4Mo2Ru2] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.9257] _cell_length_b [4.3916] _cell_length_c [9.6091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ag2MoRu] _chemical_formula_sum '[Ag4 Mo2 Ru2]' _cell_volume [123.4616] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.2467 1 Mo Mo1 2 0.0000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003174986
LiZn2Cd
data_[Li1Zn2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7034] _cell_length_b [4.1793] _cell_length_c [4.3158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LiZn2Cd] _chemical_formula_sum '[Li1 Zn2 Cd1]' _cell_volume [66.7986] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.0000 0.5000 0.5000 1 Zn Zn2 1 0.5000 0.0000 0.5000 1 Cd Cd3 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003283652
TeAsBr
data_[Te2As2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.4825] _cell_length_b [3.9183] _cell_length_c [6.8107] _cell_angle_alpha [90.0000] _cell_angle_beta [91.8980] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TeAsBr] _chemical_formula_sum '[Te2 As2 Br2]' _cell_volume [172.9006] _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 [ Te Te0 2 0.2452 0.2500 0.4099 1 As As1 2 0.4957 0.7500 0.2627 1 Br Br2 2 0.2390 0.7500 0.9057 1 ]
ALEX_PBE
agm005010622
YMgCdHg2
data_[Y1Mg1Cd1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 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 [P3m1] _cell_length_a [4.9608] _cell_length_b [4.9608] _cell_length_c [6.0633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [YMgCdHg2] _chemical_formula_sum '[Y1 Mg1 Cd1 Hg2]' _cell_volume [129.2235] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0166 1 Mg Mg1 1 0.3333 0.6667 0.6638 1 Cd Cd2 1 0.6667 0.3333 0.3258 1 Hg Hg3 1 0.3333 0.6667 0.1960 1 Hg Hg4 1 0.6667 0.3333 0.7978 1 ]
ALEX_PBE
agm002378688
CdPOs
data_[Cd4P4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [3.9812] _cell_length_b [3.9812] _cell_length_c [13.4330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [CdPOs] _chemical_formula_sum '[Cd4 P4 Os4]' _cell_volume [212.9159] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.7520 1 P P1 4 0.0000 0.0000 0.1682 1 Os Os2 4 0.0000 0.0000 0.3368 1 ]
ALEX_PBE
agm005816962
Pr2Er2Tm
data_[Pr2Er2Tm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.5804] _cell_length_b [3.5804] _cell_length_c [14.6604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pr2Er2Tm] _chemical_formula_sum '[Pr2 Er2 Tm1]' _cell_volume [162.7567] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.3333 0.6667 0.3923 1 Er Er1 2 0.3333 0.6667 0.8081 1 Tm Tm2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003024588
Ti(ReGe)2
data_[Ti2Re4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.1114] _cell_length_b [7.1114] _cell_length_c [3.0452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti(ReGe)2] _chemical_formula_sum '[Ti2 Re4 Ge4]' _cell_volume [154.0006] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Re Re1 4 0.1475 0.6475 0.5000 1 Ge Ge2 4 0.1491 0.3509 0.0000 1 ]
ALEX_PBE
agm004587113
Cs2Sm(NpS3)2
data_[Cs4Sm2Np4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0592] _cell_length_b [12.2690] _cell_length_c [8.5509] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6091] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Sm(NpS3)2] _chemical_formula_sum '[Cs4 Sm2 Np4 S12]' _cell_volume [713.2750] _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 0.0000 0.1649 0.5000 1 Sm Sm1 2 0.0000 0.0000 0.0000 1 Np Np2 4 0.0000 0.3341 0.0000 1 S S3 8 0.2275 0.1722 0.1756 1 S S4 4 0.2159 0.5000 0.1764 1 ]
ALEX_SCAN
agm001599872
BaLiIn2W
data_[Ba1Li1In2W1] 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 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9587] _cell_length_b [4.9587] _cell_length_c [5.0268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaLiIn2W] _chemical_formula_sum '[Ba1 Li1 In2 W1]' _cell_volume [123.6023] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Li Li1 1 0.0000 0.0000 0.0000 1 In In2 2 0.0000 0.5000 0.0000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004915369
PmTl(PbCl4)2
data_[Pm1Tl1Pb2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.6434] _cell_length_b [8.9952] _cell_length_c [6.9187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.7175] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [PmTl(PbCl4)2] _chemical_formula_sum '[Pm1 Tl1 Pb2 Cl8]' _cell_volume [413.4198] _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 Tl Tl1 1 0.0000 0.5000 0.0000 1 Pb Pb2 2 0.5000 0.2526 0.5000 1 Cl Cl3 4 0.2330 0.2173 0.1632 1 Cl Cl4 2 0.2509 0.0000 0.6837 1 Cl Cl5 2 0.2785 0.5000 0.6356 1 ]
OQMD
1456671
VPbN2O
data_[V4Pb4N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6944] _cell_length_b [7.7105] _cell_length_c [5.4818] _cell_angle_alpha [90.0000] _cell_angle_beta [134.4913] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [VPbN2O] _chemical_formula_sum '[V4 Pb4 N8 O4]' _cell_volume [231.9960] _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 [ V V0 4 0.2500 0.2500 0.5000 1 Pb Pb1 4 0.2378 0.0000 0.9938 1 N N2 4 0.0000 0.2089 0.0000 1 N N3 4 0.2448 0.0000 0.5726 1 O O4 4 0.0000 0.2951 0.5000 1 ]
ALEX_PBE
agm005458407
MgInRh4
data_[Mg4In4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3508] _cell_length_b [7.3508] _cell_length_c [7.3508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgInRh4] _chemical_formula_sum '[Mg4 In4 Rh16]' _cell_volume [397.2030] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 In In1 4 0.2500 0.2500 0.2500 1 Rh Rh2 16 0.1250 0.3750 0.8750 1 ]
ALEX_PBE
agm001075047
Ga2Pd4S
data_[Ga4Pd8S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4868] _cell_length_b [4.4868] _cell_length_c [13.0489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ga2Pd4S] _chemical_formula_sum '[Ga4 Pd8 S2]' _cell_volume [262.6988] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.3633 1 Pd Pd1 4 0.0000 0.0000 0.1787 1 Pd Pd2 4 0.0000 0.5000 0.0000 1 S S3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005563153
Pr2Nd2Dy5
data_[Pr4Nd4Dy10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.7612] _cell_length_b [3.5149] _cell_length_c [9.8858] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7005] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Nd2Dy5] _chemical_formula_sum '[Pr4 Nd4 Dy10]' _cell_volume [610.0620] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1643 0.0000 0.7236 1 Nd Nd1 4 0.0054 0.5000 0.1880 1 Dy Dy2 4 0.1715 0.5000 0.0402 1 Dy Dy3 4 0.1744 0.0000 0.3664 1 Dy Dy4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002630278
ZrIn3Te
data_[Zr1In3Te1] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6453] _cell_length_b [5.6453] _cell_length_c [5.6453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrIn3Te] _chemical_formula_sum '[Zr1 In3 Te1]' _cell_volume [179.9104] _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 1 0.5000 0.5000 0.5000 1 In In1 3 0.0000 0.0000 0.5000 1 Te Te2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003595364
Hf(SiNi)4
data_[Hf2Si8Ni8] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [5.5584] _cell_length_b [5.5584] _cell_length_c [7.6343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Hf(SiNi)4] _chemical_formula_sum '[Hf2 Si8 Ni8]' _cell_volume [235.8662] _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 Si Si1 8 0.0000 0.2817 0.6956 1 Ni Ni2 8 0.0000 0.2746 0.3992 1 ]
ALEX_PBE
agm002462873
CuAs3Ir
data_[Cu1As3Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5642] _cell_length_b [4.5642] _cell_length_c [4.5642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CuAs3Ir] _chemical_formula_sum '[Cu1 As3 Ir1]' _cell_volume [95.0791] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 As As1 3 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002830735
YIn2Fe
data_[Y4In8Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1755] _cell_length_b [4.1755] _cell_length_c [21.0470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [YIn2Fe] _chemical_formula_sum '[Y4 In8 Fe4]' _cell_volume [366.9544] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 In In1 8 0.2281 0.2500 0.6250 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004404880
KTa2Mo
data_[K2Ta4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9823] _cell_length_b [5.6507] _cell_length_c [10.4453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KTa2Mo] _chemical_formula_sum '[K2 Ta4 Mo2]' _cell_volume [176.0245] _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 Ta Ta1 4 0.0000 0.5000 0.2062 1 Mo Mo2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001633715
Hf2ZrCdO
data_[Hf2Zr1Cd1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3801] _cell_length_b [4.3801] _cell_length_c [4.6906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2ZrCdO] _chemical_formula_sum '[Hf2 Zr1 Cd1 O1]' _cell_volume [89.9899] _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 2 0.0000 0.5000 0.0000 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005899649
FePd5Pt2
data_[Fe2Pd10Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.5775] _cell_length_b [11.1804] _cell_length_c [3.8815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [FePd5Pt2] _chemical_formula_sum '[Fe2 Pd10 Pt4]' _cell_volume [242.0443] _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 [ Fe Fe0 2 0.0000 0.5000 0.0000 1 Pd Pd1 4 0.0006 0.7451 0.0000 1 Pd Pd2 4 0.2477 0.3768 0.5000 1 Pd Pd3 2 0.0000 0.0000 0.0000 1 Pt Pt4 4 0.2449 0.6213 0.5000 1 ]
ALEX_PBE
agm005960489
Nd5ErTm3
data_[Nd20Er4Tm12] 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 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [19.9787] _cell_length_b [6.3114] _cell_length_c [11.7609] _cell_angle_alpha [90.0000] _cell_angle_beta [123.2823] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd5ErTm3] _chemical_formula_sum '[Nd20 Er4 Tm12]' _cell_volume [1239.7225] _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 8 0.1369 0.3357 0.1606 1 Nd Nd1 8 0.1807 0.1692 0.8298 1 Nd Nd2 4 0.0000 0.4010 0.7500 1 Er Er3 4 0.0000 0.1067 0.2500 1 Tm Tm4 8 0.1757 0.2198 0.5263 1 Tm Tm5 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005919294
RbN4O
data_[Rb2N8O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.5604] _cell_length_b [4.3371] _cell_length_c [10.0348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4883] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbN4O] _chemical_formula_sum '[Rb2 N8 O2]' _cell_volume [241.9910] _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 0.2506 0.7500 0.1758 1 N N1 4 0.1626 0.0063 0.6550 1 N N2 2 0.2495 0.2500 0.9742 1 N N3 2 0.2972 0.2500 0.6462 1 O O4 2 0.3153 0.7500 0.6457 1 ]
ALEX_PBE
agm006076424
Tb5PmTm12
data_[Tb10Pm2Tm24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.9681] _cell_length_b [14.9433] _cell_length_c [14.9187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb5PmTm12] _chemical_formula_sum '[Tb10 Pm2 Tm24]' _cell_volume [1107.5598] _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 0.1667 0.5000 1 Tb Tb1 4 0.0000 0.3326 0.0000 1 Tb Tb2 2 0.0000 0.5000 0.5000 1 Pm Pm3 2 0.0000 0.0000 0.0000 1 Tm Tm4 8 0.0000 0.1669 0.1683 1 Tm Tm5 8 0.0000 0.3333 0.3331 1 Tm Tm6 4 0.0000 0.0000 0.3328 1 Tm Tm7 4 0.0000 0.5000 0.1685 1 ]
ALEX_PBE
agm004223308
FeCoPb2
data_[Fe2Co2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9413] _cell_length_b [3.9413] _cell_length_c [9.9910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [FeCoPb2] _chemical_formula_sum '[Fe2 Co2 Pb4]' _cell_volume [155.2018] _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 [ Fe Fe0 2 0.0000 0.5000 0.2500 1 Co Co1 2 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 Pb Pb3 2 0.0000 0.5000 0.7500 1 ]
QE_TB
JQE-260545
BeSn
data_[Be2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.7551] _cell_length_b [5.3105] _cell_length_c [3.7551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BeSn] _chemical_formula_sum '[Be2 Sn2]' _cell_volume [74.8809] _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 [ Be Be0 2 0.0000 0.0000 0.0200 1 Sn Sn1 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004045559
BaYCo2
data_[Ba2Y2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7450] _cell_length_b [3.9823] _cell_length_c [7.3229] _cell_angle_alpha [90.0000] _cell_angle_beta [125.4929] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaYCo2] _chemical_formula_sum '[Ba2 Y2 Co4]' _cell_volume [231.3794] _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 0.5000 1 Y Y1 2 0.0000 0.5000 0.0000 1 Co Co2 4 0.2499 0.5000 0.9395 1 ]
ALEX_PBE
agm003300264
Nb8V
data_[Nb16V2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.8740] _cell_length_b [9.8740] _cell_length_c [3.2814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nb8V] _chemical_formula_sum '[Nb16 V2]' _cell_volume [319.9264] _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 [ Nb Nb0 8 0.0000 0.3307 0.0000 1 Nb Nb1 8 0.1621 0.1621 0.5000 1 V V2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005065392
PaGaPbO5
data_[Pa4Ga4Pb4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.2587] _cell_length_b [9.7869] _cell_length_c [8.0729] _cell_angle_alpha [90.0000] _cell_angle_beta [113.9460] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PaGaPbO5] _chemical_formula_sum '[Pa4 Ga4 Pb4 O20]' _cell_volume [524.1401] _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 [ Pa Pa0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.3175 0.2500 1 Pb Pb2 4 0.0000 0.3323 0.7500 1 O O3 8 0.1043 0.2058 0.1194 1 O O4 8 0.1887 0.4386 0.4088 1 O O5 4 0.0000 0.0810 0.7500 1 ]
ALEX_PBE
agm004258370
CaTlRh2
data_[Ca1Tl1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.1022] _cell_length_b [4.2841] _cell_length_c [5.7457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaTlRh2] _chemical_formula_sum '[Ca1 Tl1 Rh2]' _cell_volume [76.3600] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.7801 1 Tl Tl1 1 0.0000 0.0000 0.4675 1 Rh Rh2 1 0.0000 0.0000 0.9958 1 Rh Rh3 1 0.5000 0.5000 0.2565 1 ]
ALEX_PBE
agm003849149
Li2BeCl
data_[Li4Be2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0633] _cell_length_b [3.1918] _cell_length_c [14.2115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Li2BeCl] _chemical_formula_sum '[Li4 Be2 Cl2]' _cell_volume [138.9548] _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 0.9368 1 Li Li1 2 0.0000 0.5000 0.7200 1 Be Be2 2 0.0000 0.0000 0.5481 1 Cl Cl3 2 0.0000 0.5000 0.2950 1 ]
ALEX_PBE
agm002979461
Ga(TcOs)2
data_[Ga2Tc4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5449] _cell_length_b [7.5449] _cell_length_c [2.7781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ga(TcOs)2] _chemical_formula_sum '[Ga2 Tc4 Os4]' _cell_volume [158.1455] _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 0.0000 0.0000 1 Tc Tc1 4 0.1639 0.6639 0.5000 1 Os Os2 4 0.1261 0.3739 0.0000 1 ]
ALEX_PBE
agm005034996
Tb3GaSCl
data_[Tb6Ga2S2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.4831] _cell_length_b [3.8358] _cell_length_c [9.7164] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8837] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tb3GaSCl] _chemical_formula_sum '[Tb6 Ga2 S2 Cl2]' _cell_volume [302.5414] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.1593 0.7500 0.9842 1 Tb Tb1 2 0.1732 0.7500 0.5993 1 Tb Tb2 2 0.3428 0.2500 0.3374 1 Ga Ga3 2 0.0450 0.7500 0.2604 1 S S4 2 0.4109 0.2500 0.6309 1 Cl Cl5 2 0.3917 0.2500 0.0687 1 ]
ALEX_PBE
agm005110025
Er2SnS
data_[Er6Sn3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7371] _cell_length_b [3.7371] _cell_length_c [23.8651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Er2SnS] _chemical_formula_sum '[Er6 Sn3 S3]' _cell_volume [288.6432] _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 [ Er Er0 3 0.0000 0.0000 0.7339 1 Er Er1 3 0.0000 0.0000 0.9328 1 Sn Sn2 3 0.0000 0.0000 0.5008 1 S S3 3 0.0000 0.0000 0.3325 1 ]
ALEX_PBE
agm003007362
Cs2SrP2
data_[Cs4Sr2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7381] _cell_length_b [7.7381] _cell_length_c [5.9503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cs2SrP2] _chemical_formula_sum '[Cs4 Sr2 P4]' _cell_volume [356.2934] _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 0.1699 0.6699 0.5000 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 P P2 4 0.1016 0.3984 0.0000 1 ]
ALEX_PBE
agm004173791
TlCdPt2
data_[Tl2Cd2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.6174] _cell_length_b [2.9897] _cell_length_c [4.9193] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2898] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TlCdPt2] _chemical_formula_sum '[Tl2 Cd2 Pt4]' _cell_volume [151.3210] _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 [ Tl Tl0 2 0.4777 0.0000 0.4317 1 Cd Cd1 2 0.2712 0.0000 0.8200 1 Pt Pt2 2 0.0210 0.0000 0.9463 1 Pt Pt3 2 0.2302 0.5000 0.3019 1 ]
ALEX_PBE
agm004454709
ZrSi
data_[Zr6Si6] 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 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.6618] _cell_length_b [15.8902] _cell_length_c [3.0384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ZrSi] _chemical_formula_sum '[Zr6 Si6]' _cell_volume [225.0758] _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 [ Zr Zr0 4 0.0000 0.1662 0.0000 1 Zr Zr1 2 0.0000 0.5000 0.5000 1 Si Si2 4 0.0000 0.3230 0.5000 1 Si Si3 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004235273
CrFe2Ag
data_[Cr2Fe4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.4900] _cell_length_b [2.5755] _cell_length_c [4.6312] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0599] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrFe2Ag] _chemical_formula_sum '[Cr2 Fe4 Ag2]' _cell_volume [99.7072] _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 2 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.2437 0.5000 0.7281 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002778889
PPdCl2
data_[P3Pd3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1580] _cell_length_b [3.1580] _cell_length_c [25.9549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PPdCl2] _chemical_formula_sum '[P3 Pd3 Cl6]' _cell_volume [224.1679] _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 [ P P0 3 -0.0000 -0.0000 0.5000 1 Pd Pd1 3 0.0000 0.0000 0.0000 1 Cl Cl2 6 0.0000 0.0000 0.0886 1 ]
ALEX_SCAN
agm002231253
UClO
data_[U6Cl6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8029] _cell_length_b [3.8029] _cell_length_c [28.7942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [UClO] _chemical_formula_sum '[U6 Cl6 O6]' _cell_volume [360.6298] _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 [ U U0 6 0.0000 0.0000 0.2148 1 Cl Cl1 6 0.0000 0.0000 0.3888 1 O O2 6 0.0000 0.0000 0.1355 1 ]
ALEX_PBE
agm003611713
CeYCo
data_[Ce2Y2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.8300] _cell_length_b [4.0726] _cell_length_c [6.2933] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4979] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CeYCo] _chemical_formula_sum '[Ce2 Y2 Co2]' _cell_volume [142.5095] _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 0.0026 0.7500 0.1899 1 Y Y1 2 0.4408 0.7500 0.7106 1 Co Co2 2 0.1323 0.2500 0.4412 1 ]
ALEX_PBE
agm001811285
CeCd2Pd
data_[Ce1Cd2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3492] _cell_length_b [3.3492] _cell_length_c [7.8255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeCd2Pd] _chemical_formula_sum '[Ce1 Cd2 Pd1]' _cell_volume [87.7788] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.5000 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.1993 1 Pd Pd2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003491440
Ho(ThPd3)2
data_[Ho2Th4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2312] _cell_length_b [14.9263] _cell_length_c [3.5940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho(ThPd3)2] _chemical_formula_sum '[Ho2 Th4 Pd12]' _cell_volume [387.9222] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.3396 0.0000 1 Pd Pd2 8 0.1833 0.8329 0.5000 1 Pd Pd3 4 0.1843 0.5000 0.5000 1 ]
ALEX_PBE
agm005985580
Cd3InAg4
data_[Cd3In1Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2874] _cell_length_b [3.2874] _cell_length_c [14.6249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd3InAg4] _chemical_formula_sum '[Cd3 In1 Ag4]' _cell_volume [158.0523] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.5000 0.5000 0.2563 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 In In2 1 0.5000 0.5000 0.0000 1 Ag Ag3 2 0.0000 0.0000 0.1320 1 Ag Ag4 2 0.0000 0.0000 0.3781 1 ]
ALEX_PBE
agm003651258
AcLa5Pm4
data_[Ac1La5Pm4] 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 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7593] _cell_length_b [3.7593] _cell_length_c [26.0734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcLa5Pm4] _chemical_formula_sum '[Ac1 La5 Pm4]' _cell_volume [368.4681] _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 0.5000 0.5000 0.1077 1 La La1 2 0.5000 0.5000 0.3039 1 Ac Ac2 1 0.0000 0.0000 0.0000 1 La La3 1 0.5000 0.5000 0.5000 1 Pm Pm4 2 0.0000 0.0000 0.2061 1 Pm Pm5 2 0.0000 0.0000 0.4019 1 ]
ALEX_PBE
agm001604490
CsCuTe2Rh
data_[Cs1Cu1Te2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.6714] _cell_length_b [6.6714] _cell_length_c [5.1776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCuTe2Rh] _chemical_formula_sum '[Cs1 Cu1 Te2 Rh1]' _cell_volume [230.4443] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004679693
Dy3ScP2Rh9
data_[Dy3Sc1P2Rh9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0123] _cell_length_b [6.0123] _cell_length_c [9.1227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Dy3ScP2Rh9] _chemical_formula_sum '[Dy3 Sc1 P2 Rh9]' _cell_volume [285.5827] _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 2 0.3333 0.6667 0.6896 1 Dy Dy1 1 0.0000 0.0000 0.0000 1 Sc Sc2 1 0.0000 0.0000 0.5000 1 P P3 2 0.3333 0.6667 0.1591 1 Rh Rh4 6 0.1531 0.3063 0.2795 1 Rh Rh5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001338012
ErLuSnRh
data_[Er4Lu4Sn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1070] _cell_length_b [7.1070] _cell_length_c [7.1070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErLuSnRh] _chemical_formula_sum '[Er4 Lu4 Sn4 Rh4]' _cell_volume [358.9667] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.7500 1 Lu Lu1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005556938
Tb2Cu3Pd2
data_[Tb4Cu6Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6682] _cell_length_b [4.3319] _cell_length_c [6.4367] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7147] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Cu3Pd2] _chemical_formula_sum '[Tb4 Cu6 Pd4]' _cell_volume [252.1526] _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 0.1468 0.0000 0.7534 1 Cu Cu1 4 0.1054 0.5000 0.4259 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 Pd Pd3 4 0.1406 0.0000 0.2078 1 ]
ALEX_PBE
agm004186560
Tl2InRe
data_[Tl6In3Re3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1203] _cell_length_b [3.1203] _cell_length_c [32.9990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tl2InRe] _chemical_formula_sum '[Tl6 In3 Re3]' _cell_volume [278.2425] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 6 0.0000 0.0000 0.2601 1 In In1 3 -0.0000 -0.0000 0.5000 1 Re Re2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004213738
CrCdIn
data_[Cr1Cd1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7814] _cell_length_b [4.7814] _cell_length_c [3.1112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CrCdIn] _chemical_formula_sum '[Cr1 Cd1 In1]' _cell_volume [61.5994] _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 [ Cr Cr0 1 0.3333 0.6667 0.3427 1 Cd Cd1 1 0.0000 0.0000 0.9357 1 In In2 1 0.6667 0.3333 0.7216 1 ]
OQMD
1340691
Ag3Au
data_[Ag12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [9.5538] _cell_length_b [5.8578] _cell_length_c [5.0392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Ag3Au] _chemical_formula_sum '[Ag12 Au4]' _cell_volume [282.0128] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.2502 0.0000 1 Ag Ag1 4 0.2500 0.2501 0.6626 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 Ag Ag3 2 0.2500 0.5000 0.1636 1 Au Au4 2 0.0000 0.5000 0.5000 1 Au Au5 2 0.2500 0.0000 0.1632 1 ]
ALEX_PBE
agm001504692
Cu2PRhN
data_[Cu2P1Rh1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8081] _cell_length_b [4.8081] _cell_length_c [3.5744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cu2PRhN] _chemical_formula_sum '[Cu2 P1 Rh1 N1]' _cell_volume [82.6318] _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 2 0.0000 0.5000 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.5000 0.5000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002521928
MgCuAu3
data_[Mg1Cu1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7863] _cell_length_b [4.7863] _cell_length_c [4.7863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgCuAu3] _chemical_formula_sum '[Mg1 Cu1 Au3]' _cell_volume [109.6503] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Au Au2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005111241
Np2AsSe
data_[Np6As3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8699] _cell_length_b [3.8699] _cell_length_c [22.6052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Np2AsSe] _chemical_formula_sum '[Np6 As3 Se3]' _cell_volume [293.1871] _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 [ Np Np0 3 0.0000 0.0000 0.0797 1 Np Np1 3 0.0000 0.0000 0.2540 1 As As2 3 0.0000 0.0000 0.6677 1 Se Se3 3 0.0000 0.0000 0.4987 1 ]
ALEX_PBE
agm005561652
Er3(CdGa)2
data_[Er6Cd4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.2126] _cell_length_b [21.7229] _cell_length_c [3.5666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er3(CdGa)2] _chemical_formula_sum '[Er6 Cd4 Ga4]' _cell_volume [326.3822] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.1658 0.0000 1 Er Er1 2 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.4201 0.5000 1 Ga Ga3 4 0.0000 0.2833 0.5000 1 ]
ALEX_PBE
agm006072476
Ce(Pr3Y2)2
data_[Ce4Pr24Y16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.9245] _cell_length_b [9.8004] _cell_length_c [26.2913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ce(Pr3Y2)2] _chemical_formula_sum '[Ce4 Pr24 Y16]' _cell_volume [1526.5363] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.2088 0.2500 1 Pr Pr1 8 0.0000 0.1239 0.6813 1 Pr Pr2 8 0.0000 0.1971 0.0997 1 Pr Pr3 4 0.0000 0.4527 0.7500 1 Pr Pr4 4 0.0000 0.5000 0.0000 1 Y Y5 8 0.0000 0.1522 0.5438 1 Y Y6 8 0.0000 0.4599 0.6245 1 ]
ALEX_PBE
agm001597823
NiHC2O
data_[Ni1H1C2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6580] _cell_length_b [3.6580] _cell_length_c [3.0172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiHC2O] _chemical_formula_sum '[Ni1 H1 C2 O1]' _cell_volume [40.3738] _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 [ Ni Ni0 1 0.0000 0.0000 0.0000 1 H H1 1 0.0000 0.0000 0.5000 1 C C2 2 0.0000 0.5000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-678223
SrSbO
data_[Sr1Sb1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2775] _cell_length_b [3.2775] _cell_length_c [5.4822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [SrSbO] _chemical_formula_sum '[Sr1 Sb1 O1]' _cell_volume [51.0004] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.6667 0.3333 0.7828 1 Sb Sb1 1 0.3333 0.6667 0.2812 1 O O2 1 0.0000 0.0000 0.9360 1 ]
ALEX_PBE
agm001368970
SmDyTlZn
data_[Sm4Dy4Tl4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4695] _cell_length_b [7.4695] _cell_length_c [7.4695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmDyTlZn] _chemical_formula_sum '[Sm4 Dy4 Tl4 Zn4]' _cell_volume [416.7451] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 Zn Zn3 4 0.2500 0.2500 0.2500 1 ]
OQMD
1346163
NaAl3O5
data_[Na4Al12O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [8.3160] _cell_length_b [7.6293] _cell_length_c [6.1453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [NaAl3O5] _chemical_formula_sum '[Na4 Al12 O20]' _cell_volume [389.8860] _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 0.1777 0.5042 0.5230 1 Al Al1 4 0.0005 0.2326 0.7841 1 Al Al2 4 0.0602 0.8445 0.7741 1 Al Al3 4 0.2422 0.5371 0.9837 1 O O4 4 0.0738 0.4388 0.8522 1 O O5 4 0.1158 0.7517 0.0351 1 O O6 4 0.1310 0.8178 0.5009 1 O O7 4 0.1462 0.1431 0.2790 1 O O8 4 0.1500 0.0642 0.7526 1 ]
ALEX_PBE
agm001343497
CeGdCuIr
data_[Ce4Gd4Cu4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Gd 1.2000 1.8000 1.0750 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9893] _cell_length_b [6.9893] _cell_length_c [6.9893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeGdCuIr] _chemical_formula_sum '[Ce4 Gd4 Cu4 Ir4]' _cell_volume [341.4324] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001417896
ZrMo
data_[Zr2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [3.0856] _cell_length_b [4.5310] _cell_length_c [5.5719] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4717] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ZrMo] _chemical_formula_sum '[Zr2 Mo2]' _cell_volume [75.7561] _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 0.1491 0.7500 0.3607 1 Mo Mo1 2 0.3985 0.2500 0.1074 1 ]
ALEX_PBE
agm001257936
Cs3V5Cl12
data_[Cs24V40Cl96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.6845] _cell_length_b [16.6845] _cell_length_c [16.6845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Cs3V5Cl12] _chemical_formula_sum '[Cs24 V40 Cl96]' _cell_volume [4644.4852] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 24 0.0000 0.2500 0.1250 1 V V1 24 0.0000 0.2500 0.3750 1 V V2 16 0.0000 0.0000 0.0000 1 Cl Cl3 96 0.0417 0.0441 0.6398 1 ]
ALEX_PBE
agm005715255
Ho3AgPd2
data_[Ho6Ag2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9926] _cell_length_b [4.9926] _cell_length_c [12.2648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ho3AgPd2] _chemical_formula_sum '[Ho6 Ag2 Pd4]' _cell_volume [264.7533] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.2430 1 Ho Ho1 2 0.3333 0.6667 0.4169 1 Ho Ho2 2 0.3333 0.6667 0.9225 1 Ag Ag3 2 0.3333 0.6667 0.6700 1 Pd Pd4 2 0.3333 0.6667 0.1706 1 Pd Pd5 1 0.0000 0.0000 0.0000 1 Pd Pd6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005422694
Mn2Sb
data_[Mn8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9474] _cell_length_b [3.4982] _cell_length_c [6.3089] _cell_angle_alpha [90.0000] _cell_angle_beta [112.3100] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn2Sb] _chemical_formula_sum '[Mn8 Sb4]' _cell_volume [203.1045] _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 [ Mn Mn0 4 0.0179 0.0000 0.2640 1 Mn Mn1 4 0.1432 0.5000 0.0586 1 Sb Sb2 4 0.1701 0.5000 0.6467 1 ]
ALEX_PBE
agm005761912
MnSnPd6
data_[Mn1Sn1Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0001] _cell_length_b [4.0001] _cell_length_c [7.8934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnSnPd6] _chemical_formula_sum '[Mn1 Sn1 Pd6]' _cell_volume [126.2984] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.2560 1 Pd Pd3 1 0.5000 0.5000 0.0000 1 Pd Pd4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004984077
Cs2SrSnF6
data_[Cs2Sr1Sn1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8172] _cell_length_b [4.8172] _cell_length_c [9.6148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2SrSnF6] _chemical_formula_sum '[Cs2 Sr1 Sn1 F6]' _cell_volume [223.1168] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.5000 0.5000 0.2523 1 Sr Sr1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.0000 0.2521 1 F F4 2 0.0000 0.5000 0.0000 1 F F5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003484074
Sr(Li3Tl)2
data_[Sr1Li6Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6889] _cell_length_b [4.6889] _cell_length_c [9.8032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr(Li3Tl)2] _chemical_formula_sum '[Sr1 Li6 Tl2]' _cell_volume [215.5262] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Li Li1 4 0.0000 0.5000 0.3143 1 Li Li2 1 0.0000 0.0000 0.5000 1 Li Li3 1 0.5000 0.5000 0.5000 1 Tl Tl4 2 0.5000 0.5000 0.1568 1 ]
ALEX_PBE
agm001155045
Pm2SmOs
data_[Pm2Sm1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4766] _cell_length_b [3.4766] _cell_length_c [9.5986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2SmOs] _chemical_formula_sum '[Pm2 Sm1 Os1]' _cell_volume [116.0184] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.1787 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Os Os2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003328033
Sr3Li2Ca3
data_[Sr6Li4Ca6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.8799] _cell_length_b [5.8925] _cell_length_c [19.0870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sr3Li2Ca3] _chemical_formula_sum '[Sr6 Li4 Ca6]' _cell_volume [661.3148] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.1461 1 Sr Sr1 2 0.0000 0.5000 0.0000 1 Li Li2 4 0.0000 0.5000 0.2503 1 Ca Ca3 4 0.0000 0.0000 0.3555 1 Ca Ca4 2 0.0000 0.5000 0.5000 1 ]
MP
mp-5335
U2PdS4
data_[U16Pd8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.6306] _cell_length_b [13.1944] _cell_length_c [8.2322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [U2PdS4] _chemical_formula_sum '[U16 Pd8 S32]' _cell_volume [1154.6853] _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 [ U U0 16 0.0515 0.2765 0.6053 1 Pd Pd1 8 0.0000 0.0000 0.9995 1 S S2 16 0.0301 0.3730 0.8986 1 S S3 16 0.0796 0.3624 0.3052 1 ]
ALEX_PBE
agm003623318
AcSm2In
data_[Ac4Sm8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.6623] _cell_length_b [5.6298] _cell_length_c [7.1366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [AcSm2In] _chemical_formula_sum '[Ac4 Sm8 In4]' _cell_volume [548.9219] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1230 0.7500 0.5962 1 Sm Sm1 4 0.0567 0.2500 0.8864 1 Sm Sm2 4 0.1997 0.7500 0.1122 1 In In3 4 0.1229 0.2500 0.3122 1 ]
OQMD
1113517
MnBe2Mo
data_[Mn4Be8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.5921] _cell_length_b [5.5921] _cell_length_c [5.5921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnBe2Mo] _chemical_formula_sum '[Mn4 Be8 Mo4]' _cell_volume [174.8784] _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 [ Mn Mn0 4 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.5000 1 Be Be2 4 0.2500 0.2500 0.2500 1 Mo Mo3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001948037
NdNpS2
data_[Nd3Np3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9950] _cell_length_b [3.9950] _cell_length_c [19.4768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdNpS2] _chemical_formula_sum '[Nd3 Np3 S6]' _cell_volume [269.2085] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Np Np1 3 -0.0000 -0.0000 0.5000 1 S S2 6 0.0000 0.0000 0.2451 1 ]
ALEX_PBE
agm001939428
Dy2PuCd
data_[Dy6Pu3Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3913] _cell_length_b [3.3913] _cell_length_c [35.3353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2PuCd] _chemical_formula_sum '[Dy6 Pu3 Cd3]' _cell_volume [351.9374] _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 [ Dy Dy0 6 0.0000 0.0000 0.0933 1 Pu Pu1 3 0.0000 0.0000 0.0000 1 Cd Cd2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004735679
La8Co3IrCl4
data_[La24Co9Ir3Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1461] _cell_length_b [8.1461] _cell_length_c [22.9284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8Co3IrCl4] _chemical_formula_sum '[La24 Co9 Ir3 Cl12]' _cell_volume [1317.6558] _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 18 0.0065 0.5032 0.2660 1 La La1 6 0.0000 0.0000 0.2670 1 Co Co2 9 0.0000 0.5000 0.0000 1 Ir Ir3 3 -0.0000 -0.0000 0.0000 1 Cl Cl4 9 0.0000 0.5000 0.5000 1 Cl Cl5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm006117175
CaEr4Ga5
data_[Ca1Er4Ga5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5499] _cell_length_b [3.5499] _cell_length_c [18.0109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaEr4Ga5] _chemical_formula_sum '[Ca1 Er4 Ga5]' _cell_volume [226.9642] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Er Er1 2 0.0000 0.0000 0.2044 1 Er Er2 2 0.0000 0.0000 0.4023 1 Ga Ga3 2 0.5000 0.5000 0.1078 1 Ga Ga4 2 0.5000 0.5000 0.3042 1 Ga Ga5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005433134
YZnW4
data_[Y4Zn4W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6712] _cell_length_b [7.6712] _cell_length_c [7.6712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YZnW4] _chemical_formula_sum '[Y4 Zn4 W16]' _cell_volume [451.4282] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 W W2 16 0.1256 0.3744 0.8744 1 ]
ALEX_SCAN
agm002360811
ZrZnAg
data_[Zr3Zn3Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.8244] _cell_length_b [7.8244] _cell_length_c [2.9170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ZrZnAg] _chemical_formula_sum '[Zr3 Zn3 Ag3]' _cell_volume [154.6581] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.6316 0.5000 1 Zn Zn1 3 0.0000 0.2979 0.0000 1 Ag Ag2 2 0.3333 0.6667 0.0000 1 Ag Ag3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003976772
CrCoHg2
data_[Cr2Co2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.1283] _cell_length_b [3.0475] _cell_length_c [4.7102] _cell_angle_alpha [90.0000] _cell_angle_beta [110.4785] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CrCoHg2] _chemical_formula_sum '[Cr2 Co2 Hg4]' _cell_volume [136.1955] _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 2 0.2809 0.5000 0.2543 1 Co Co1 2 0.4767 0.0000 0.5052 1 Hg Hg2 2 0.0126 0.0000 0.0330 1 Hg Hg3 2 0.2298 0.0000 0.7075 1 ]
ALEX_PBE
agm004769022
Rb2ZrSnSe4
data_[Rb16Zr8Sn8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.3530] _cell_length_b [14.7022] _cell_length_c [23.7489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Rb2ZrSnSe4] _chemical_formula_sum '[Rb16 Zr8 Sn8 Se32]' _cell_volume [2567.3634] _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 [ Rb Rb0 16 0.0000 0.0000 0.1834 1 Zr Zr1 8 0.0000 0.0000 0.0000 1 Sn Sn2 8 0.0000 0.0000 0.5000 1 Se Se3 32 0.0355 0.1514 0.3076 1 ]
ALEX_PBE
agm004628688
Na3Pr(YS3)2
data_[Na6Pr2Y4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0132] _cell_length_b [12.1477] _cell_length_c [7.0907] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2575] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Pr(YS3)2] _chemical_formula_sum '[Na6 Pr2 Y4 S12]' _cell_volume [570.2880] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1666 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Pr Pr2 2 0.0000 0.0000 0.0000 1 Y Y3 4 0.0000 0.3332 0.0000 1 S S4 8 0.2480 0.1716 0.2290 1 S S5 4 0.2336 0.5000 0.2303 1 ]
ALEX_PBE
agm004540983
Cs2Ba(HBr)2
data_[Cs4Ba2H4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2460] _cell_length_b [5.2460] _cell_length_c [19.0954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2Ba(HBr)2] _chemical_formula_sum '[Cs4 Ba2 H4 Br4]' _cell_volume [525.5120] _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 0.0000 0.0000 0.3608 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.5000 0.0000 1 Br Br3 4 0.0000 0.0000 0.1692 1 ]
ALEX_PBE
agm001801729
RbBTe2N
data_[Rb1B1Te2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.0443] _cell_length_b [7.0443] _cell_length_c [2.7953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbBTe2N] _chemical_formula_sum '[Rb1 B1 Te2 N1]' _cell_volume [138.7069] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003327133
Sm3Mg2Tl3
data_[Sm6Mg4Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5416] _cell_length_b [4.9286] _cell_length_c [19.3960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm3Mg2Tl3] _chemical_formula_sum '[Sm6 Mg4 Tl6]' _cell_volume [434.1568] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.5000 0.1278 1 Sm Sm1 2 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0000 0.0000 0.2465 1 Tl Tl3 4 0.0000 0.5000 0.3591 1 Tl Tl4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001249391
Hf2ThHg
data_[Hf2Th1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Th 1.3000 1.8000 1.0800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6694] _cell_length_b [4.6694] _cell_length_c [4.4007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2ThHg] _chemical_formula_sum '[Hf2 Th1 Hg1]' _cell_volume [95.9486] _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 2 0.0000 0.5000 0.0000 1 Th Th1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001661684
La2ZrAgO
data_[La2Zr1Ag1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2155] _cell_length_b [5.2155] _cell_length_c [4.3176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2ZrAgO] _chemical_formula_sum '[La2 Zr1 Ag1 O1]' _cell_volume [117.4452] _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 Zr Zr1 1 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005940605
Ga(HgPb2)2
data_[Ga2Hg4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.4823] _cell_length_b [33.6341] _cell_length_c [3.4280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ga(HgPb2)2] _chemical_formula_sum '[Ga2 Hg4 Pb8]' _cell_volume [401.5050] _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 0.0000 1 Hg Hg1 4 0.0000 0.2129 0.5000 1 Pb Pb2 4 0.0000 0.0637 0.5000 1 Pb Pb3 4 0.0000 0.3578 0.0000 1 ]
ALEX_PBE
agm004102943
TaPtPb2
data_[Ta2Pt2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.7394] _cell_length_b [5.1833] _cell_length_c [8.9003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TaPtPb2] _chemical_formula_sum '[Ta2 Pt2 Pb4]' _cell_volume [172.5086] _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 [ Ta Ta0 2 0.0000 0.0000 0.5000 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.5000 0.2392 1 ]
ALEX_PBE
agm003094597
LiPdI
data_[Li2Pd2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.2616] _cell_length_b [4.8053] _cell_length_c [7.2497] _cell_angle_alpha [83.9251] _cell_angle_beta [88.3336] _cell_angle_gamma [67.5757] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiPdI] _chemical_formula_sum '[Li2 Pd2 I2]' _cell_volume [136.4547] _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 1 0.6223 0.0254 0.8981 1 Li Li1 1 0.6876 0.9394 0.4196 1 Pd Pd2 1 0.0645 0.2611 0.3383 1 Pd Pd3 1 0.2395 0.8444 0.6748 1 I I4 1 0.2052 0.7731 0.1490 1 I I5 1 0.9023 0.4366 0.6840 1 ]
ALEX_SCAN
agm004376796
MnSiP2
data_[Mn2Si2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4371] _cell_length_b [2.9422] _cell_length_c [4.6167] _cell_angle_alpha [90.0000] _cell_angle_beta [99.1807] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MnSiP2] _chemical_formula_sum '[Mn2 Si2 P4]' _cell_volume [99.7273] _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 2 0.0000 0.5000 0.0000 1 Si Si1 2 0.0000 0.0000 0.5000 1 P P2 4 0.2301 0.0000 0.2068 1 ]
ALEX_PBE
agm004362107
KLaBr2
data_[K2La2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [16.7683] _cell_length_b [4.1286] _cell_length_c [4.1835] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9397] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KLaBr2] _chemical_formula_sum '[K2 La2 Br4]' _cell_volume [289.4554] _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 0.0352 0.5000 0.3963 1 La La1 2 0.2959 0.0000 0.8644 1 Br Br2 2 0.2335 0.5000 0.3558 1 Br Br3 2 0.4353 0.5000 0.8835 1 ]