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ogdb_clean

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3 values
Material ID
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28
Reduced Formula
stringlengths
1
25
CIF
stringlengths
761
8.78k
NOMAD
rciCCOVuW1pz3PkSiSoXzLoZmi0u
Co13Re
data_[Co104Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3c] _cell_length_a [11.0273] _cell_length_b [11.0273] _cell_length_c [11.0273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [226] _chemical_formula_structural [Co13Re] _chemical_formula_sum '[Co104 Re8]' _cell_volume [1340.9281] _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 [ Co Co0 96 0.0000 0.1216 0.3214 1 Co Co1 8 0.0000 0.0000 0.0000 1 Re Re2 8 0.2500 0.2500 0.2500 1 ]
NOMAD
_dVEHBqPZFKlKQOsVpLDGHYu5h1i
MgNiRh2
data_[Mg1Ni1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.8439] _cell_length_b [4.3547] _cell_length_c [4.5375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MgNiRh2] _chemical_formula_sum '[Mg1 Ni1 Rh2]' _cell_volume [56.1929] _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 0.0000 1 Ni Ni1 1 0.0000 0.5000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 Rh Rh3 1 0.5000 0.0000 0.5000 1 ]
NOMAD
XLlFpY2FT_mOBKv8WyG3m_3ofvTW
Na2LiMo
data_[Na8Li4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3803] _cell_length_b [7.3803] _cell_length_c [7.3803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Na2LiMo] _chemical_formula_sum '[Na8 Li4 Mo4]' _cell_volume [401.9972] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Na Na1 4 0.2500 0.2500 0.7500 1 Li Li2 4 0.0000 0.0000 0.5000 1 Mo Mo3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
Ytkl-8WsdPzsPbRdIbTCgXHDBhdx
HfHg5
data_[Hf2Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.0935] _cell_length_b [3.3088] _cell_length_c [16.5763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [HfHg5] _chemical_formula_sum '[Hf2 Hg10]' _cell_volume [279.3642] _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 0.0004 1 Hg Hg1 2 0.0000 0.0000 0.3405 1 Hg Hg2 2 0.0000 0.0000 0.6579 1 Hg Hg3 2 0.5000 0.0000 0.1094 1 Hg Hg4 2 0.5000 0.0000 0.4507 1 Hg Hg5 2 0.5000 0.0000 0.7744 1 ]
NOMAD
SBiRkOeDJtZaTJSwzVGD9pDlbFdL
NiBIr2
data_[Ni2B2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7078] _cell_length_b [4.0212] _cell_length_c [8.5449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NiBIr2] _chemical_formula_sum '[Ni2 B2 Ir4]' _cell_volume [93.0420] _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 [ Ni Ni0 2 0.0000 0.0000 0.5561 1 B B1 2 0.0000 0.5000 0.2485 1 Ir Ir2 2 0.0000 0.0000 0.9548 1 Ir Ir3 2 0.0000 0.5000 0.7406 1 ]
NOMAD
X5gQr3oKt1C8tavJXDikWtNq1peU
AlCu2Ru
data_[Al2Cu4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6996] _cell_length_b [3.9600] _cell_length_c [7.1696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [AlCu2Ru] _chemical_formula_sum '[Al2 Cu4 Ru2]' _cell_volume [105.0368] _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 [ Al Al0 2 0.0000 0.5000 0.2586 1 Cu Cu1 2 0.0000 0.0000 0.9991 1 Cu Cu2 2 0.0000 0.5000 0.7402 1 Ru Ru3 2 0.0000 0.0000 0.5020 1 ]
OQMD
1451045
Ho4Fe4O13
data_[Ho8Fe8O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.0438] _cell_length_b [7.0445] _cell_length_c [10.0788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ho4Fe4O13] _chemical_formula_sum '[Ho8 Fe8 O26]' _cell_volume [500.1121] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.2642 0.6121 1 Ho Ho1 4 0.2459 0.5000 0.8768 1 Fe Fe2 4 0.0000 0.2513 0.1290 1 Fe Fe3 4 0.2443 0.5000 0.3776 1 O O4 8 0.2044 0.2015 0.9974 1 O O5 8 0.2361 0.3060 0.2494 1 O O6 2 0.0000 0.0000 0.2218 1 O O7 2 0.0000 0.0000 0.5053 1 O O8 2 0.0000 0.5000 0.0413 1 O O9 2 0.0000 0.5000 0.4617 1 O O10 2 0.0000 0.5000 0.7491 1 ]
NOMAD
6vIOvjtxglC0BUuutp3DXuejkJpn
BiRuCl2
data_[Bi2Ru2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2487] _cell_length_b [4.5044] _cell_length_c [12.1981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BiRuCl2] _chemical_formula_sum '[Bi2 Ru2 Cl4]' _cell_volume [178.5002] _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 [ Bi Bi0 2 0.0000 0.5000 0.8187 1 Ru Ru1 2 0.0000 0.0000 0.4959 1 Cl Cl2 2 0.0000 0.0000 0.9933 1 Cl Cl3 2 0.0000 0.5000 0.1921 1 ]
NOMAD
2jSf6qPSFqnNCOSb1hJy71zHNx9G
Hf2TeCl
data_[Hf4Te2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.4528] _cell_length_b [3.4411] _cell_length_c [5.3079] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7228] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Hf2TeCl] _chemical_formula_sum '[Hf4 Te2 Cl2]' _cell_volume [177.3615] _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 0.0056 0.0000 0.0401 1 Hf Hf1 2 0.2561 0.0000 0.6576 1 Te Te2 2 0.0158 0.5000 0.5676 1 Cl Cl3 2 0.2225 0.5000 0.2347 1 ]
NOMAD
mg1UZPt4hHDtE1eiIKTlYFD3m8mT
TaAl2Zn
data_[Ta2Al4Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6898] _cell_length_b [3.0393] _cell_length_c [4.6341] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0801] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TaAl2Zn] _chemical_formula_sum '[Ta2 Al4 Zn2]' _cell_volume [128.9776] _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 Al Al1 4 0.2443 0.0000 0.2506 1 Zn Zn2 2 0.0000 0.5000 0.0000 1 ]
OQMD
1758033
BaMn2VO6
data_[Ba4Mn8V4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.5434] _cell_length_b [7.8920] _cell_length_c [7.6365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BaMn2VO6] _chemical_formula_sum '[Ba4 Mn8 V4 O24]' _cell_volume [454.6174] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.2466 0.0000 1 Mn Mn1 8 0.2457 0.5000 0.2620 1 V V2 4 0.0000 0.2085 0.5000 1 O O3 8 0.2500 0.2500 0.3020 1 O O4 4 0.0000 0.0000 0.2277 1 O O5 4 0.0000 0.5000 0.3201 1 O O6 4 0.1701 0.0000 0.5000 1 O O7 4 0.2240 0.5000 0.0000 1 ]
NOMAD
tH5gVcZJLHFvFY8d8cZsxbhy037Q
BaAsW2
data_[Ba1As1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1552] _cell_length_b [4.1552] _cell_length_c [5.1448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaAsW2] _chemical_formula_sum '[Ba1 As1 W2]' _cell_volume [88.8280] _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 0.0000 0.0000 0.5000 1 As As1 1 0.5000 0.5000 0.5000 1 W W2 2 0.0000 0.5000 0.0000 1 ]
NOMAD
59XcGQr-0Rru5jlxYyxQuI-KQ0JS
BiMo2P
data_[Bi1Mo2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.2411] _cell_length_b [3.4977] _cell_length_c [6.7554] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4982] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [BiMo2P] _chemical_formula_sum '[Bi1 Mo2 P1]' _cell_volume [75.7405] _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 [ Bi Bi0 1 0.5000 0.5000 0.5000 1 Mo Mo1 2 0.0975 0.0000 0.8297 1 P P2 1 0.5000 0.5000 0.0000 1 ]
NOMAD
CHo1YorOnyFo3dYAKrypz1_DEGKX
CuHg
data_[Cu3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.0970] _cell_length_b [3.0970] _cell_length_c [13.0080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CuHg] _chemical_formula_sum '[Cu3 Hg3]' _cell_volume [108.0485] _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 [ Cu Cu0 1 0.0000 0.0000 0.0141 1 Cu Cu1 1 0.0000 0.0000 0.3426 1 Cu Cu2 1 0.6667 0.3333 0.4750 1 Hg Hg3 1 0.0000 0.0000 0.6392 1 Hg Hg4 1 0.6667 0.3333 0.1777 1 Hg Hg5 1 0.6667 0.3333 0.8513 1 ]
OQMD
1386120
KLiO
data_[K4Li4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7464] _cell_length_b [3.9174] _cell_length_c [7.8480] _cell_angle_alpha [90.0000] _cell_angle_beta [113.4422] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [KLiO] _chemical_formula_sum '[K4 Li4 O4]' _cell_volume [162.0822] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2858 0.7455 0.0645 1 Li Li1 4 0.0377 0.5273 0.7480 1 O O2 4 0.3099 0.1266 0.2976 1 ]
NOMAD
pdtqKTOYDTL8Cj8q6ZUYQ8G5Mv_B
ScGaB2
data_[Sc1Ga1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.0397] _cell_length_b [3.1416] _cell_length_c [4.1016] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4628] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [ScGaB2] _chemical_formula_sum '[Sc1 Ga1 B2]' _cell_volume [50.4049] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.8321 0.5000 0.2275 1 Ga Ga1 1 0.4613 0.0000 0.6096 1 B B2 1 0.0104 0.0000 0.8150 1 B B3 1 0.1963 0.5000 0.8479 1 ]
NOMAD
xblZvwOVj6chJOpNNFFYA9BopRcH
GaWCl
data_[Ga2W2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8000] _cell_length_b [3.8818] _cell_length_c [9.1840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [GaWCl] _chemical_formula_sum '[Ga2 W2 Cl2]' _cell_volume [99.8218] _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 0.6724 1 W W1 2 0.0000 0.0000 0.3561 1 Cl Cl2 2 0.0000 0.0000 0.9714 1 ]
NOMAD
o857GEXtWqEi-65dRZZXBjMYXSOp
Nb2RhW
data_[Nb4Rh2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.3520] _cell_length_b [4.4478] _cell_length_c [8.9356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Nb2RhW] _chemical_formula_sum '[Nb4 Rh2 W2]' _cell_volume [133.2221] _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 2 0.0000 0.0000 0.0066 1 Nb Nb1 2 0.0000 0.5000 0.7369 1 Rh Rh2 2 0.0000 0.0000 0.4938 1 W W3 2 0.0000 0.5000 0.2627 1 ]
NOMAD
KqX4GQve1Rs3C8DzEHF7AWLI_ABg
Al2VW
data_[Al6V3W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7948] _cell_length_b [2.7948] _cell_length_c [27.5090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Al2VW] _chemical_formula_sum '[Al6 V3 W3]' _cell_volume [186.0896] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 3 0.0000 0.0000 0.0006 1 Al Al1 3 0.0000 0.0000 0.2475 1 V V2 3 0.0000 0.0000 0.5023 1 W W3 3 0.0000 0.0000 0.7496 1 ]
NOMAD
AKhjSMT1WRLi6ZwZ4eD6Hw-7I0uS
Na2OsSe
data_[Na4Os2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.1254] _cell_length_b [5.3150] _cell_length_c [10.1986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Na2OsSe] _chemical_formula_sum '[Na4 Os2 Se2]' _cell_volume [169.4122] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0289 1 Na Na1 2 0.0000 0.5000 0.7195 1 Os Os2 2 0.0000 0.0000 0.4666 1 Se Se3 2 0.0000 0.5000 0.2850 1 ]
OQMD
1750227
Ho2CdSe4
data_[Ho2Cd1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-42m] _cell_length_a [6.3152] _cell_length_b [6.3152] _cell_length_c [5.8905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [111] _chemical_formula_structural [Ho2CdSe4] _chemical_formula_sum '[Ho2 Cd1 Se4]' _cell_volume [234.9240] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Se Se2 4 0.2587 0.2587 0.7650 1 ]
MP
mvc-9313
PrZn(AgO3)2
data_[Pr2Zn2Ag4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [8.1711] _cell_length_b [5.7701] _cell_length_c [5.4149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [PrZn(AgO3)2] _chemical_formula_sum '[Pr2 Zn2 Ag4 O12]' _cell_volume [255.2998] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.6791 0.0209 1 Zn Zn1 2 0.0000 0.1863 0.4692 1 Ag Ag2 4 0.2475 0.2434 0.9996 1 O O3 4 0.1654 0.9743 0.2210 1 O O4 4 0.1773 0.4378 0.3138 1 O O5 2 0.0000 0.3011 0.8266 1 O O6 2 0.0000 0.8260 0.6119 1 ]
NOMAD
08-iO92wcgEVHq_mARuhp6IyODXc
TiReSn2
data_[Ti2Re2Sn4] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1287] _cell_length_b [4.1287] _cell_length_c [8.7183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TiReSn2] _chemical_formula_sum '[Ti2 Re2 Sn4]' _cell_volume [148.6106] _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 0.5000 1 Re Re1 2 0.0000 0.5000 0.2500 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Sn Sn3 2 0.0000 0.5000 0.7500 1 ]
OQMD
1433589
Rb2ScOsO6
data_[Rb8Sc4Os4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0494] _cell_length_b [8.0494] _cell_length_c [8.0494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2ScOsO6] _chemical_formula_sum '[Rb8 Sc4 Os4 O24]' _cell_volume [521.5502] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2633 1 ]
NOMAD
cS9Wdc_eewDfjvLskQHnMWoSbGo-
CaRe2Sb
data_[Ca1Re2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.0757] _cell_length_b [4.1035] _cell_length_c [6.9290] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4698] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CaRe2Sb] _chemical_formula_sum '[Ca1 Re2 Sb1]' _cell_volume [85.9959] _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 0.2295 0.5000 0.7602 1 Re Re1 1 0.0085 0.0000 0.0830 1 Re Re2 1 0.6592 0.5000 0.1965 1 Sb Sb3 1 0.6028 0.0000 0.4603 1 ]
OQMD
478261
TaTlB2
data_[Ta4Tl4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0224] _cell_length_b [6.0224] _cell_length_c [6.0224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaTlB2] _chemical_formula_sum '[Ta4 Tl4 B8]' _cell_volume [218.4280] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 B B2 8 0.2500 0.2500 0.2500 1 ]
OQMD
562554
CeZrTi2
data_[Ce4Zr4Ti8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0907] _cell_length_b [7.0907] _cell_length_c [7.0907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeZrTi2] _chemical_formula_sum '[Ce4 Zr4 Ti8]' _cell_volume [356.5031] _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 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Ti Ti2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1058201
PrTaNO
data_[Pr2Ta2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4899] _cell_length_b [4.4899] _cell_length_c [6.0544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PrTaNO] _chemical_formula_sum '[Pr2 Ta2 N2 O2]' _cell_volume [122.0538] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.5000 1 Ta Ta1 2 0.0000 0.5000 0.0207 1 N N2 2 0.0000 0.5000 0.3319 1 O O3 2 0.0000 0.0000 0.0000 1 ]
NOMAD
5ttFF7FDujLLkXvacZYbyB2SkTFJ
NaCaMo2
data_[Na2Ca2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.1619] _cell_length_b [2.7442] _cell_length_c [6.8461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.8887] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [NaCaMo2] _chemical_formula_sum '[Na2 Ca2 Mo4]' _cell_volume [172.1077] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0006 0.5000 0.5272 1 Ca Ca1 2 0.2492 0.5000 0.2198 1 Mo Mo2 2 0.0029 0.0000 0.9568 1 Mo Mo3 2 0.2473 0.0000 0.7963 1 ]
OQMD
1100955
Nd2SiO5
data_[Nd16Si8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.6831] _cell_length_b [6.8251] _cell_length_c [10.7165] _cell_angle_alpha [90.0000] _cell_angle_beta [121.7766] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd2SiO5] _chemical_formula_sum '[Nd16 Si8 O40]' _cell_volume [912.9710] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0374 0.2501 0.4598 1 Nd Nd1 8 0.1422 0.3616 0.8285 1 Si Si2 8 0.1795 0.0888 0.3172 1 O O3 8 0.0196 0.4050 0.8995 1 O O4 8 0.0922 0.0256 0.6640 1 O O5 8 0.1162 0.2918 0.3083 1 O O6 8 0.1916 0.0461 0.9530 1 O O7 8 0.2051 0.3720 0.6635 1 ]
NOMAD
J0rvbFz-cGIfM8wRkyZkY0LnQO3Z
MnCo2Br
data_[Mn4Co8Br4] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0586] _cell_length_b [6.0586] _cell_length_c [6.0586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnCo2Br] _chemical_formula_sum '[Mn4 Co8 Br4]' _cell_volume [222.3909] _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 0.0000 0.0000 0.5000 1 Co Co1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
OQMD
309500
Tm3As
data_[Tm12As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3499] _cell_length_b [7.3499] _cell_length_c [7.3499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tm3As] _chemical_formula_sum '[Tm12 As4]' _cell_volume [397.0550] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
wIhIkcS0DlszhWa4ExD2ot4SaYqL
Ca2NbPt
data_[Ca2Nb1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.1144] _cell_length_b [4.8060] _cell_length_c [6.0081] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6066] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ca2NbPt] _chemical_formula_sum '[Ca2 Nb1 Pt1]' _cell_volume [88.6672] _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 2 0.0471 0.0000 0.2610 1 Nb Nb1 1 0.5000 0.5000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
NOMAD
x_XOyjljQqrQmvl27kR6fztvbufh
CdSi2Hg
data_[Cd3Si6Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9308] _cell_length_b [2.9308] _cell_length_c [32.2945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdSi2Hg] _chemical_formula_sum '[Cd3 Si6 Hg3]' _cell_volume [240.2312] _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 [ Cd Cd0 3 0.0000 0.0000 0.0000 1 Si Si1 6 0.0000 0.0000 0.2535 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 ]
MP
mp-1206425
Co4N
data_[Co4N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7247] _cell_length_b [3.7247] _cell_length_c [3.7247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Co4N] _chemical_formula_sum '[Co4 N1]' _cell_volume [51.6736] _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 [ Co Co0 3 0.0000 0.0000 0.5000 1 Co Co1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1502260
YScPt
data_[Y4Sc4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9194] _cell_length_b [4.5946] _cell_length_c [8.4254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YScPt] _chemical_formula_sum '[Y4 Sc4 Pt4]' _cell_volume [267.8624] _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 0.0165 0.2500 0.8222 1 Sc Sc1 4 0.1425 0.2500 0.4272 1 Pt Pt2 4 0.2432 0.7500 0.5993 1 ]
MP
mp-1223155
La2NbCrO6
data_[La4Nb2Cr2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [5.7637] _cell_length_b [5.7637] _cell_length_c [8.0979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [La2NbCrO6] _chemical_formula_sum '[La4 Nb2 Cr2 O12]' _cell_volume [269.0165] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.2500 1 Nb Nb1 2 0.0000 0.0000 0.5000 1 Cr Cr2 2 0.0000 0.0000 0.0000 1 O O3 8 0.1631 0.6832 0.5000 1 O O4 4 0.0000 0.0000 0.2471 1 ]
OQMD
320675
PuI3
data_[Pu2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [9.2825] _cell_length_b [9.2825] _cell_length_c [4.3459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PuI3] _chemical_formula_sum '[Pu2 I6]' _cell_volume [324.2948] _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 [ Pu Pu0 2 0.3333 0.6667 0.7500 1 I I1 6 0.1942 0.3883 0.2500 1 ]
NOMAD
LkCH_uN8esMygJ1GH_DSbugp5YSE
Mg2ReBr
data_[Mg6Re3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.0680] _cell_length_b [3.0680] _cell_length_c [30.7606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Mg2ReBr] _chemical_formula_sum '[Mg6 Re3 Br3]' _cell_volume [250.7411] _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 [ Mg Mg0 3 0.0000 0.0000 0.0046 1 Mg Mg1 3 0.0000 0.0000 0.7626 1 Re Re2 3 0.0000 0.0000 0.5022 1 Br Br3 3 0.0000 0.0000 0.2307 1 ]
OQMD
1117980
ScVCd2
data_[Sc4V4Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8036] _cell_length_b [6.8036] _cell_length_c [6.8036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScVCd2] _chemical_formula_sum '[Sc4 V4 Cd8]' _cell_volume [314.9377] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.7500 1 V V1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 Cd Cd3 4 0.2500 0.2500 0.2500 1 ]
OQMD
787966
LiHfAlCu
data_[Li4Hf4Al4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1939] _cell_length_b [6.1939] _cell_length_c [6.1939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiHfAlCu] _chemical_formula_sum '[Li4 Hf4 Al4 Cu4]' _cell_volume [237.6301] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Al Al2 4 0.0000 0.0000 0.0000 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
ph6dcu1fCrndSgDtxxIe5HepGMnm
CdSn2Rh
data_[Cd2Sn4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.2042] _cell_length_b [4.5924] _cell_length_c [8.9362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [CdSn2Rh] _chemical_formula_sum '[Cd2 Sn4 Rh2]' _cell_volume [172.5356] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.4506 1 Sn Sn1 2 0.0000 0.0000 0.0614 1 Sn Sn2 2 0.0000 0.5000 0.7456 1 Rh Rh3 2 0.0000 0.5000 0.2424 1 ]
NOMAD
frXp58ZzwosvqXhLkoxAc93J_tMR
NbTlW2
data_[Nb2Tl2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7248] _cell_length_b [9.5761] _cell_length_c [2.8486] _cell_angle_alpha [90.0000] _cell_angle_beta [112.5817] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NbTlW2] _chemical_formula_sum '[Nb2 Tl2 W4]' _cell_volume [144.1935] _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 2 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.5000 1 W W2 4 0.2500 0.2500 0.0000 1 ]
NOMAD
Bd4btoA2_ncxmtb8TTHzevxQBKfV
NbFeB
data_[Nb1Fe1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.0806] _cell_length_b [3.0806] _cell_length_c [4.3919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [NbFeB] _chemical_formula_sum '[Nb1 Fe1 B1]' _cell_volume [36.0949] _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 [ Nb Nb0 1 0.3333 0.6667 0.7215 1 Fe Fe1 1 0.6667 0.3333 0.2313 1 B B2 1 0.0000 0.0000 0.0472 1 ]
NOMAD
gpdMixLSRmEU6i7gFq3eNUrHA0d1
NbSi2Pt
data_[Nb2Si4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6135] _cell_length_b [3.6135] _cell_length_c [9.2143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NbSi2Pt] _chemical_formula_sum '[Nb2 Si4 Pt2]' _cell_volume [120.3170] _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 2 0.0000 0.0000 0.5000 1 Si Si1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.7500 1 Pt Pt3 2 0.0000 0.5000 0.2500 1 ]
OQMD
1253931
KCuGeTe3
data_[K4Cu4Ge4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8538] _cell_length_b [15.8799] _cell_length_c [11.4284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KCuGeTe3] _chemical_formula_sum '[K4 Cu4 Ge4 Te12]' _cell_volume [699.4012] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2569 0.2500 1 Cu Cu1 4 0.0000 0.4367 0.7500 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 Te Te3 8 0.0000 0.3691 0.5432 1 Te Te4 4 0.0000 0.0486 0.7500 1 ]
OQMD
361587
ZrSc2Pa
data_[Zr4Sc8Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2727] _cell_length_b [7.2727] _cell_length_c [7.2727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrSc2Pa] _chemical_formula_sum '[Zr4 Sc8 Pa4]' _cell_volume [384.6720] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Sc Sc1 8 0.2500 0.2500 0.2500 1 Pa Pa2 4 0.0000 0.0000 0.5000 1 ]
NOMAD
sxFsmyjWkt6_0d_qmw_7vTMC-6t0
KVTcPb
data_[K4V4Tc4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8457] _cell_length_b [6.8457] _cell_length_c [6.8457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KVTcPb] _chemical_formula_sum '[K4 V4 Tc4 Pb4]' _cell_volume [320.8082] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
ESGUT6FAX0VSGyt29yjdYDFMZGVa
CoAg2Te
data_[Co2Ag4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2359] _cell_length_b [4.2359] _cell_length_c [8.1415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CoAg2Te] _chemical_formula_sum '[Co2 Ag4 Te2]' _cell_volume [146.0790] _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 [ Co Co0 2 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.5000 0.7500 1 Te Te3 2 0.0000 0.5000 0.2500 1 ]
NOMAD
WOHS0HcHUIpjvRLOJCvkMLAKCkoP
PPdAu2
data_[P2Pd2Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9979] _cell_length_b [3.9979] _cell_length_c [8.3463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PPdAu2] _chemical_formula_sum '[P2 Pd2 Au4]' _cell_volume [133.3982] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 2 0.0000 0.0000 0.5000 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.5000 0.2500 1 ]
NOMAD
DI2Ik1BYcdLzA-IszLW3CXDLDd31
MnPd
data_[Mn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.0761] _cell_length_b [4.4553] _cell_length_c [5.3728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MnPd] _chemical_formula_sum '[Mn4 Pd4]' _cell_volume [121.5072] _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 0.1221 0.2500 0.1347 1 Pd Pd1 4 0.0888 0.2500 0.6333 1 ]
NOMAD
_tGqVxigLNOu1b6OIi-V19a2MqTb
ScW3
data_[Sc1W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.6752] _cell_length_b [4.7810] _cell_length_c [5.3924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ScW3] _chemical_formula_sum '[Sc1 W3]' _cell_volume [68.9695] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0241 1 W W1 1 0.0000 0.5000 0.3085 1 W W2 1 0.5000 0.0000 0.5297 1 W W3 1 0.5000 0.5000 0.8044 1 ]
OQMD
301622
CeC3
data_[Ce2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8489] _cell_length_b [3.8489] _cell_length_c [7.0815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CeC3] _chemical_formula_sum '[Ce2 C6]' _cell_volume [104.9071] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.5000 0.2500 1 C C2 2 0.0000 0.0000 0.5000 1 ]
NOMAD
SEHT4w3v8S7Mvh0s1I0yzy8CHZPQ
HfTa2Ge
data_[Hf2Ta4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.4146] _cell_length_b [3.4821] _cell_length_c [4.7408] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3528] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [HfTa2Ge] _chemical_formula_sum '[Hf2 Ta4 Ge2]' _cell_volume [146.6347] _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 0.2453 0.0000 0.7458 1 Ta Ta1 2 0.0057 0.0000 0.0038 1 Ta Ta2 2 0.2543 0.5000 0.2689 1 Ge Ge3 2 0.4947 0.0000 0.4814 1 ]
NOMAD
ILTKzf9ghDuoIHriLaEDBxImmglK
Cr2TcBi
data_[Cr6Tc3Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0680] _cell_length_b [3.0680] _cell_length_c [24.6401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cr2TcBi] _chemical_formula_sum '[Cr6 Tc3 Bi3]' _cell_volume [200.8521] _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 [ Cr Cr0 6 0.0000 0.0000 0.2381 1 Tc Tc1 3 -0.0000 -0.0000 0.5000 1 Bi Bi2 3 0.0000 0.0000 0.0000 1 ]
OQMD
1593192
Ce2C
data_[Ce16C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.6863] _cell_length_b [8.6863] _cell_length_c [8.6863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ce2C] _chemical_formula_sum '[Ce16 C8]' _cell_volume [655.3889] _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 [ Ce Ce0 16 0.1250 0.1250 0.1250 1 C C1 8 0.0000 0.0000 0.5000 1 ]
NOMAD
mGNfQVBGmZVaZbg0uPp-93vGTAIe
CuSn2Pt
data_[Cu2Sn4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4072] _cell_length_b [4.9275] _cell_length_c [7.1297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CuSn2Pt] _chemical_formula_sum '[Cu2 Sn4 Pt2]' _cell_volume [154.8280] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.5000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.2481 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 ]
NOMAD
fzrnMWrhXqxlbJKrD66K7nwToen6
LiCuGe2
data_[Li1Cu1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7957] _cell_length_b [2.7957] _cell_length_c [8.0965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiCuGe2] _chemical_formula_sum '[Li1 Cu1 Ge2]' _cell_volume [63.2812] _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 0.5217 1 Cu Cu1 1 0.5000 0.5000 0.7411 1 Ge Ge2 1 0.0000 0.0000 0.9587 1 Ge Ge3 1 0.5000 0.5000 0.2785 1 ]
NOMAD
OtrW5tzts_fhGIjkT3PYzCjcfw11
HfCd2Pt
data_[Hf2Cd4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.6157] _cell_length_b [4.6157] _cell_length_c [7.1116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [HfCd2Pt] _chemical_formula_sum '[Hf2 Cd4 Pt2]' _cell_volume [151.5120] _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 [ Hf Hf0 2 0.0000 0.0000 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Cd Cd2 2 0.0000 0.5000 0.7500 1 Pt Pt3 2 0.0000 0.5000 0.2500 1 ]
OQMD
916163
YErSb
data_[Y4Er4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1421] _cell_length_b [7.1421] _cell_length_c [7.1421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YErSb] _chemical_formula_sum '[Y4 Er4 Sb4]' _cell_volume [364.3160] _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 Er Er1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1019458
AgMoPdAu
data_[Ag4Mo4Pd4Au4] 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 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4168] _cell_length_b [6.4168] _cell_length_c [6.4168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AgMoPdAu] _chemical_formula_sum '[Ag4 Mo4 Pd4 Au4]' _cell_volume [264.2111] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.0000 1 Mo Mo1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
NOMAD
lLts5kpfZday_-vllQSH5V07Ui79
V2GeMo
data_[V2Ge1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4890] _cell_length_b [4.0174] _cell_length_c [4.0694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [V2GeMo] _chemical_formula_sum '[V2 Ge1 Mo1]' _cell_volume [57.0397] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1 V V1 1 0.5000 0.0000 0.5000 1 Ge Ge2 1 0.5000 0.5000 0.0000 1 Mo Mo3 1 0.0000 0.5000 0.5000 1 ]
OQMD
543448
Sr2InSi
data_[Sr8In4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8713] _cell_length_b [7.8713] _cell_length_c [7.8713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2InSi] _chemical_formula_sum '[Sr8 In4 Si4]' _cell_volume [487.6835] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
3JBDkBaMvBA_CAmWJzrscB9nMK4g
Ga2OsPt
data_[Ga2Os1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3031] _cell_length_b [3.3031] _cell_length_c [5.5818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ga2OsPt] _chemical_formula_sum '[Ga2 Os1 Pt1]' _cell_volume [60.8997] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.9852 1 Ga Ga1 1 0.5000 0.5000 0.2721 1 Os Os2 1 0.0000 0.0000 0.4569 1 Pt Pt3 1 0.5000 0.5000 0.7858 1 ]
NOMAD
BGGdY1eSIAFwq1yMJJYwbIKWu99W
YRePb2
data_[Y2Re2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.4320] _cell_length_b [4.7881] _cell_length_c [12.1515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [YRePb2] _chemical_formula_sum '[Y2 Re2 Pb4]' _cell_volume [199.6814] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.8058 1 Re Re1 2 0.0000 0.5000 0.5017 1 Pb Pb2 2 0.0000 0.0000 0.1976 1 Pb Pb3 2 0.0000 0.5000 0.9950 1 ]
OQMD
1365129
SmCoGe
data_[Sm2Co2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1082] _cell_length_b [4.1082] _cell_length_c [6.7710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SmCoGe] _chemical_formula_sum '[Sm2 Co2 Ge2]' _cell_volume [114.2788] _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 2 0.0000 0.5000 0.6882 1 Co Co1 2 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.5000 0.1920 1 ]
NOMAD
Ad7PHgYXpfk4rHJlhOahCoCAMlGc
TaPCl2
data_[Ta2P2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9596] _cell_length_b [4.9806] _cell_length_c [12.4862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TaPCl2] _chemical_formula_sum '[Ta2 P2 Cl4]' _cell_volume [184.0569] _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 0.5000 0.2520 1 P P1 2 0.0000 0.0000 0.5883 1 Cl Cl2 2 0.0000 0.0000 0.9079 1 Cl Cl3 2 0.0000 0.5000 0.7518 1 ]
NOMAD
ayTgGMGpSvpwp7Yg8ZeTf5wRPQhG
SrScBr2
data_[Sr1Sc1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.8196] _cell_length_b [4.5596] _cell_length_c [6.7308] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3831] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SrScBr2] _chemical_formula_sum '[Sr1 Sc1 Br2]' _cell_volume [117.1883] _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 0.5000 0.0000 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 Br Br2 2 0.4264 0.0000 0.2503 1 ]
OQMD
1548280
BaCaAsBr
data_[Ba3Ca3As3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.5458] _cell_length_b [4.5458] _cell_length_c [22.6509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaCaAsBr] _chemical_formula_sum '[Ba3 Ca3 As3 Br3]' _cell_volume [405.3523] _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 [ Ba Ba0 3 0.0000 0.0000 0.2382 1 Ca Ca1 3 0.0000 0.0000 0.7634 1 As As2 3 0.0000 0.0000 0.4908 1 Br Br3 3 0.0000 0.0000 0.0076 1 ]
NOMAD
NaukJjc1Tax3u5wr3hCZpC40rN5s
LaCd2B
data_[La2Cd4B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.3574] _cell_length_b [4.9921] _cell_length_c [8.1572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LaCd2B] _chemical_formula_sum '[La2 Cd4 B2]' _cell_volume [177.4402] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.5000 1 Cd Cd1 4 0.0000 0.0000 0.1937 1 B B2 2 0.0000 0.5000 0.0000 1 ]
NOMAD
lLnFV8Kn_3W1vIqxZhnlsRMwcDjH
MnAl5
data_[Mn1Al5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8070] _cell_length_b [2.8070] _cell_length_c [11.6502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnAl5] _chemical_formula_sum '[Mn1 Al5]' _cell_volume [91.7937] _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 0.5000 0.5000 0.0000 1 Al Al1 2 0.0000 0.0000 0.1447 1 Al Al2 2 0.5000 0.5000 0.3234 1 Al Al3 1 0.0000 0.0000 0.5000 1 ]
NOMAD
JykcEsFX9hYZsd6pUSjoAQEpp5Pw
KReSb2
data_[K2Re2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.3374] _cell_length_b [4.5325] _cell_length_c [10.9149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [KReSb2] _chemical_formula_sum '[K2 Re2 Sb4]' _cell_volume [214.5742] _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 0.4650 1 Re Re1 2 0.0000 0.5000 0.2267 1 Sb Sb2 2 0.0000 0.0000 0.0717 1 Sb Sb3 2 0.0000 0.5000 0.7366 1 ]
OQMD
792351
ScGaCuMo
data_[Sc4Ga4Cu4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3332] _cell_length_b [6.3332] _cell_length_c [6.3332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScGaCuMo] _chemical_formula_sum '[Sc4 Ga4 Cu4 Mo4]' _cell_volume [254.0155] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Mo Mo3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
YOhlOkRJKzx0wI-ynEfx_3ClbaoR
KFe2Ge
data_[K2Fe4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7026] _cell_length_b [5.3414] _cell_length_c [9.5677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KFe2Ge] _chemical_formula_sum '[K2 Fe4 Ge2]' _cell_volume [138.1148] _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 0.5000 0.0000 1 Fe Fe1 4 0.0000 0.0000 0.2025 1 Ge Ge2 2 0.0000 0.5000 0.5000 1 ]
OQMD
550928
DyUTc2
data_[Dy4U4Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 U 1.3800 1.7500 0.9913 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7946] _cell_length_b [6.7946] _cell_length_c [6.7946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyUTc2] _chemical_formula_sum '[Dy4 U4 Tc8]' _cell_volume [313.6866] _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 [ Dy Dy0 4 0.0000 0.0000 0.5000 1 U U1 4 0.0000 0.0000 0.0000 1 Tc Tc2 8 0.2500 0.2500 0.2500 1 ]
NOMAD
u5dgBm8Oh5FA-5x4FXjjHxHryKhf
SiMo2Rh
data_[Si2Mo4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.5603] _cell_length_b [4.2720] _cell_length_c [7.6910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [SiMo2Rh] _chemical_formula_sum '[Si2 Mo4 Rh2]' _cell_volume [116.9779] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.0000 0.5000 0.2663 1 Mo Mo1 2 0.0000 0.0000 0.0233 1 Mo Mo2 2 0.0000 0.5000 0.7422 1 Rh Rh3 2 0.0000 0.0000 0.4682 1 ]
OQMD
819841
MgNiPdPb
data_[Mg4Ni4Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4950] _cell_length_b [6.4950] _cell_length_c [6.4950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgNiPdPb] _chemical_formula_sum '[Mg4 Ni4 Pd4 Pb4]' _cell_volume [273.9978] _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 0.5000 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
NOMAD
AdXTn5nbu2n7_Ec6GRQxOBUw5sFU
SrHfMo
data_[Sr1Hf1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4370] _cell_length_b [3.4370] _cell_length_c [7.5898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [SrHfMo] _chemical_formula_sum '[Sr1 Hf1 Mo1]' _cell_volume [77.6466] _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 0.3333 0.6667 0.6369 1 Hf Hf1 1 0.0000 0.0000 0.0635 1 Mo Mo2 1 0.6667 0.3333 0.2996 1 ]
NOMAD
RzINQNd2iNDjdRlAzDZuHGIHqZAZ
KAgHg
data_[K2Ag2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8812] _cell_length_b [3.8812] _cell_length_c [11.9376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [KAgHg] _chemical_formula_sum '[K2 Ag2 Hg2]' _cell_volume [179.8256] _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 0.6674 1 Ag Ag1 2 0.0000 0.0000 0.9646 1 Hg Hg2 2 0.0000 0.0000 0.3680 1 ]
NOMAD
g1bZj8wnXPbD0ksrPr1xsi3zFvOn
CuReSe2
data_[Cu3Re3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2255] _cell_length_b [3.2255] _cell_length_c [22.5616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CuReSe2] _chemical_formula_sum '[Cu3 Re3 Se6]' _cell_volume [203.2841] _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 [ Cu Cu0 3 -0.0000 -0.0000 0.5000 1 Re Re1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.2538 1 ]
NOMAD
z9fIc4VP0As-02jasvX0rg5s43X6
ZrV2As
data_[Zr2V4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8096] _cell_length_b [3.8096] _cell_length_c [8.9161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZrV2As] _chemical_formula_sum '[Zr2 V4 As2]' _cell_volume [129.3979] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.5000 1 V V1 4 0.0000 0.5000 0.2500 1 As As2 2 0.0000 0.0000 0.0000 1 ]
NOMAD
goKZ-wo8WtroirdS1YXjCh2SqJDH
TaFe2Ag
data_[Ta1Fe2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9150] _cell_length_b [3.5496] _cell_length_c [5.7057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaFe2Ag] _chemical_formula_sum '[Ta1 Fe2 Ag1]' _cell_volume [59.0379] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.4596 1 Fe Fe1 1 0.0000 0.0000 0.0346 1 Fe Fe2 1 0.5000 0.5000 0.2375 1 Ag Ag3 1 0.5000 0.5000 0.7683 1 ]
OQMD
379333
ThAs2Os
data_[Th4As8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8089] _cell_length_b [6.8089] _cell_length_c [6.8089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThAs2Os] _chemical_formula_sum '[Th4 As8 Os4]' _cell_volume [315.6732] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.0000 1 As As1 8 0.2500 0.2500 0.2500 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1613971
BaSrC(NCl)2
data_[Ba2Sr2C2N4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.9321] _cell_length_b [4.3451] _cell_length_c [7.4795] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0670] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [BaSrC(NCl)2] _chemical_formula_sum '[Ba2 Sr2 C2 N4 Cl4]' _cell_volume [319.5908] _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 0.3187 0.0000 0.7360 1 Sr Sr1 2 0.1836 0.5000 0.2711 1 C C2 2 0.4992 0.5000 0.4887 1 N N3 2 0.1120 0.0000 0.4356 1 N N4 2 0.3865 0.5000 0.5417 1 Cl Cl5 2 0.1272 0.5000 0.8655 1 Cl Cl6 2 0.3728 0.0000 0.1613 1 ]
NOMAD
Y0EvSYLP9xa723h1CwDvRwhuS--t
BaB4Cl
data_[Ba4B16Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6204] _cell_length_b [7.6204] _cell_length_c [7.6204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaB4Cl] _chemical_formula_sum '[Ba4 B16 Cl4]' _cell_volume [442.5213] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.7500 1 B B1 16 0.1719 0.1719 0.3281 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1374522
DyAl4Pt
data_[Dy4Al16Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2026] _cell_length_b [15.6150] _cell_length_c [6.7801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DyAl4Pt] _chemical_formula_sum '[Dy4 Al16 Pt4]' _cell_volume [444.9367] _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 [ Dy Dy0 4 0.0000 0.3803 0.7500 1 Al Al1 8 0.0000 0.1827 0.5511 1 Al Al2 4 0.0000 0.0000 0.0000 1 Al Al3 4 0.0000 0.4324 0.2500 1 Pt Pt4 4 0.0000 0.2760 0.2500 1 ]
NOMAD
hkCnO9KPoyi0jsscLuAyL_tYfKtE
FeTc
data_[Fe4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [3.7394] _cell_length_b [3.7394] _cell_length_c [7.3416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [FeTc] _chemical_formula_sum '[Fe4 Tc4]' _cell_volume [102.6602] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 ]
NOMAD
qvHsKwu6m9mlLZxism6OBIMDkyO6
NbTlCd2
data_[Nb2Tl2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.9491] _cell_length_b [9.4142] _cell_length_c [3.0674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NbTlCd2] _chemical_formula_sum '[Nb2 Tl2 Cd4]' _cell_volume [171.7914] _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 2 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.0000 1 ]
MP
mp-1079757
La2InNi2
data_[La4In2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.5897] _cell_length_b [7.8243] _cell_length_c [3.8191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [La2InNi2] _chemical_formula_sum '[La4 In2 Ni4]' _cell_volume [226.7956] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1686 0.6800 0.5000 1 In In1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.1377 0.3963 0.0000 1 ]
NOMAD
YS_uGZN6GVM-ExCaJeeAxl_0ccKC
AlSb2Os
data_[Al2Sb4Os2] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3849] _cell_length_b [4.3849] _cell_length_c [8.1112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AlSb2Os] _chemical_formula_sum '[Al2 Sb4 Os2]' _cell_volume [155.9583] _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 [ Al Al0 2 0.0000 0.0000 0.5000 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.7500 1 Os Os3 2 0.0000 0.5000 0.2500 1 ]
NOMAD
e6VpDSOiIIHGeqyDLfRYMvcIzl2v
HfTl2Sb
data_[Hf1Tl2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8866] _cell_length_b [3.8866] _cell_length_c [6.9403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfTl2Sb] _chemical_formula_sum '[Hf1 Tl2 Sb1]' _cell_volume [104.8402] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.5400 1 Tl Tl1 1 0.0000 0.0000 0.0063 1 Tl Tl2 1 0.5000 0.5000 0.2565 1 Sb Sb3 1 0.5000 0.5000 0.6972 1 ]
NOMAD
ZxzDerTNv8OYTD_PtZ7np2apeF5j
YTcRu2
data_[Y1Tc1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.0269] _cell_length_b [4.6244] _cell_length_c [4.8899] _cell_angle_alpha [90.0000] _cell_angle_beta [97.7730] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [YTcRu2] _chemical_formula_sum '[Y1 Tc1 Ru2]' _cell_volume [67.8169] _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 0.2914 0.5000 0.8126 1 Tc Tc1 1 0.5063 0.0000 0.4294 1 Ru Ru2 1 0.8338 0.0000 0.9559 1 Ru Ru3 1 0.8685 0.5000 0.3021 1 ]
NOMAD
rBA7RFV3EBM28StR6AVceEkiyNzW
LaScSn2
data_[La1Sc1Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3943] _cell_length_b [4.3467] _cell_length_c [7.1224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LaScSn2] _chemical_formula_sum '[La1 Sc1 Sn2]' _cell_volume [105.0855] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.0000 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 Sn Sn2 2 0.0000 0.0000 0.2840 1 ]
NOMAD
bOgZj8N2OFSZjdM4XSN0AQilSHpk
TaHgMoOs
data_[Ta4Hg4Mo4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4796] _cell_length_b [6.4796] _cell_length_c [6.4796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaHgMoOs] _chemical_formula_sum '[Ta4 Hg4 Mo4 Os4]' _cell_volume [272.0422] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
kAHEZw9geEAC3bZtlsrYgILTtGeS
BeFeRh2
data_[Be1Fe1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.6807] _cell_length_b [3.7981] _cell_length_c [4.9610] _cell_angle_alpha [90.0000] _cell_angle_beta [101.0843] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BeFeRh2] _chemical_formula_sum '[Be1 Fe1 Rh2]' _cell_volume [49.5700] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0324 0.0000 0.4802 1 Fe Fe1 1 0.4124 0.5000 0.7533 1 Rh Rh2 1 0.5803 0.5000 0.2920 1 Rh Rh3 1 0.9749 0.0000 0.9745 1 ]
OQMD
370619
InIrOs2
data_[In4Ir4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3146] _cell_length_b [6.3146] _cell_length_c [6.3146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [InIrOs2] _chemical_formula_sum '[In4 Ir4 Os8]' _cell_volume [251.7878] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.5000 1 Os Os1 8 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
JOGefeSvOiI7ZOCP4yc89Zt2cdqs
Ba2MnRu
data_[Ba4Mn2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0447] _cell_length_b [5.2934] _cell_length_c [7.8670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ba2MnRu] _chemical_formula_sum '[Ba4 Mn2 Ru2]' _cell_volume [210.0784] _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 4 0.0000 0.0000 0.2423 1 Mn Mn1 2 0.0000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 ]
OQMD
369358
InOs2Pt
data_[In4Os8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3316] _cell_length_b [6.3316] _cell_length_c [6.3316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [InOs2Pt] _chemical_formula_sum '[In4 Os8 Pt4]' _cell_volume [253.8343] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.5000 1 Os Os1 8 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
jjxIt70syhwupyfBjUX5nMm4HtCo
SrSn2Te
data_[Sr2Sn4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5234] _cell_length_b [4.5966] _cell_length_c [12.0583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SrSn2Te] _chemical_formula_sum '[Sr2 Sn4 Te2]' _cell_volume [250.7161] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.2542 1 Te Te2 2 0.0000 0.5000 0.0000 1 ]
NOMAD
lB3xN_qXxNGY3xQiLe2Cuj3NQX2_
AlAgMo
data_[Al2Ag2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.7555] _cell_length_b [2.7555] _cell_length_c [12.6911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AlAgMo] _chemical_formula_sum '[Al2 Ag2 Mo2]' _cell_volume [96.3624] _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 [ Al Al0 2 0.0000 0.0000 0.3297 1 Ag Ag1 2 0.0000 0.0000 0.9951 1 Mo Mo2 2 0.0000 0.0000 0.6752 1 ]