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8.78k
OQMD
1057778
NpPbNO
data_[Np2Pb2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [5.1423] _cell_length_b [5.1423] _cell_length_c [5.1685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NpPbNO] _chemical_formula_sum '[Np2 Pb2 N2 O2]' _cell_volume [136.6711] _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 [ Np Np0 2 0.0000 0.0000 0.5000 1 Pb Pb1 2 0.0000 0.5000 0.0008 1 N N2 2 0.0000 0.5000 0.4641 1 O O3 2 0.0000 0.0000 0.0000 1 ]
NOMAD
_OLDeXfSfJG0Oz-n9XExKotPSOtc
BeSb2
data_[Be1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9668] _cell_length_b [3.9668] _cell_length_c [4.7091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BeSb2] _chemical_formula_sum '[Be1 Sb2]' _cell_volume [64.1741] _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 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.3333 0.6667 0.7353 1 ]
NOMAD
0wTz9SwoFkecirEIbVUgoTYg4E_3
LiHf2Re
data_[Li2Hf4Re2] 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 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.2287] _cell_length_b [3.3852] _cell_length_c [4.5425] _cell_angle_alpha [90.0000] _cell_angle_beta [111.6402] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiHf2Re] _chemical_formula_sum '[Li2 Hf4 Re2]' _cell_volume [146.2054] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.4810 0.0000 0.5025 1 Hf Hf1 2 0.0247 0.0000 0.0444 1 Hf Hf2 2 0.2466 0.0000 0.7288 1 Re Re3 2 0.2476 0.5000 0.2243 1 ]
OQMD
1257187
RbErNiTe3
data_[Rb4Er4Ni4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2032] _cell_length_b [16.8691] _cell_length_c [11.1226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbErNiTe3] _chemical_formula_sum '[Rb4 Er4 Ni4 Te12]' _cell_volume [788.6388] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2566 0.7500 1 Er Er1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.4745 0.2500 1 Te Te3 8 0.0000 0.3784 0.0713 1 Te Te4 4 0.0000 0.0648 0.2500 1 ]
OQMD
1533923
HfTlCu
data_[Hf2Tl2Cu2] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2504] _cell_length_b [4.2504] _cell_length_c [6.5365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [HfTlCu] _chemical_formula_sum '[Hf2 Tl2 Cu2]' _cell_volume [118.0876] _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 0.5000 0.2794 1 Tl Tl1 2 0.0000 0.5000 0.7273 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 ]
OQMD
1759250
Dy2TmSbO6
data_[Dy4Tm2Sb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2805] _cell_length_b [5.8593] _cell_length_c [5.7245] _cell_angle_alpha [90.0000] _cell_angle_beta [123.5815] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy2TmSbO6] _chemical_formula_sum '[Dy4 Tm2 Sb2 O12]' _cell_volume [287.2721] _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 [ Dy Dy0 4 0.2496 0.5000 0.2018 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.5000 1 O O3 8 0.0936 0.2489 0.8498 1 O O4 4 0.2411 0.0000 0.4075 1 ]
NOMAD
8cnWKtYrfqJOw45gFIWmFV6QWl93
AuSe5
data_[Au2Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.3617] _cell_length_b [3.7843] _cell_length_c [9.7146] _cell_angle_alpha [90.0000] _cell_angle_beta [92.3295] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AuSe5] _chemical_formula_sum '[Au2 Se10]' _cell_volume [307.1484] _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 [ Au Au0 2 0.0766 0.0000 0.9424 1 Se Se1 2 0.1300 0.5000 0.6091 1 Se Se2 2 0.1911 0.5000 0.0876 1 Se Se3 2 0.3413 0.0000 0.2964 1 Se Se4 2 0.4545 0.0000 0.7961 1 Se Se5 2 0.4731 0.5000 0.4351 1 ]
NOMAD
ZYV3IRec9YVl4-zLAHLrbUh0sOtv
TlB2Br
data_[Tl2B4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2423] _cell_length_b [4.8530] _cell_length_c [10.9693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TlB2Br] _chemical_formula_sum '[Tl2 B4 Br2]' _cell_volume [172.5990] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.2263 1 B B1 2 0.0000 0.0000 0.1518 1 B B2 2 0.0000 0.5000 0.6295 1 Br Br3 2 0.0000 0.0000 0.4923 1 ]
OQMD
473386
Mn2CrNi
data_[Mn8Cr4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6528] _cell_length_b [5.6528] _cell_length_c [5.6528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn2CrNi] _chemical_formula_sum '[Mn8 Cr4 Ni4]' _cell_volume [180.6325] _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 8 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
iPF1l0w3xpcdTufUOfVVFzB9i0TH
Y2TaTl
data_[Y4Ta2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5289] _cell_length_b [4.5289] _cell_length_c [9.6625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Y2TaTl] _chemical_formula_sum '[Y4 Ta2 Tl2]' _cell_volume [198.1870] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Y Y1 2 0.0000 0.5000 0.7500 1 Ta Ta2 2 0.0000 0.0000 0.5000 1 Tl Tl3 2 0.0000 0.5000 0.2500 1 ]
OQMD
1376790
CsTlCl4
data_[Cs4Tl4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [7.3732] _cell_length_b [7.3732] _cell_length_c [16.7809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [CsTlCl4] _chemical_formula_sum '[Cs4 Tl4 Cl16]' _cell_volume [912.2832] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Cl Cl2 16 0.1453 0.2628 0.3321 1 ]
NOMAD
Z9rDB-IsUzdc8ctMIZ4uYeDuyEIM
TcHg2Rh
data_[Tc2Hg4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1540] _cell_length_b [4.1540] _cell_length_c [8.1376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TcHg2Rh] _chemical_formula_sum '[Tc2 Hg4 Rh2]' _cell_volume [140.4169] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.5000 0.2500 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.0000 0.5000 0.7500 1 Rh Rh3 2 0.0000 0.0000 0.5000 1 ]
OQMD
477281
LuB2Mo
data_[Lu4B8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8830] _cell_length_b [5.8830] _cell_length_c [5.8830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LuB2Mo] _chemical_formula_sum '[Lu4 B8 Mo4]' _cell_volume [203.6036] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.5000 1 B B1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1099279
YbReAsO
data_[Yb2Re2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.9479] _cell_length_b [4.3431] _cell_length_c [7.4964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [YbReAsO] _chemical_formula_sum '[Yb2 Re2 As2 O2]' _cell_volume [128.5347] _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 [ Yb Yb0 2 0.5000 0.2577 0.6051 1 Re Re1 2 0.0000 0.2380 0.9385 1 As As2 2 0.0000 0.2612 0.2719 1 O O3 2 0.5000 0.2369 0.9385 1 ]
NOMAD
4QMIhy61V2FNKpfKR3EFQeBV-xBH
TlVOs2
data_[Tl1V1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8678] _cell_length_b [4.1008] _cell_length_c [5.6717] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8591] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TlVOs2] _chemical_formula_sum '[Tl1 V1 Os2]' _cell_volume [65.5048] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.0000 1 V V1 1 0.5000 0.5000 0.5000 1 Os Os2 2 0.1302 0.0000 0.2913 1 ]
MP
mp-777875
LiFeF4
data_[Li4Fe4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [4.5643] _cell_length_b [11.7008] _cell_length_c [4.8927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [LiFeF4] _chemical_formula_sum '[Li4 Fe4 F16]' _cell_volume [261.3003] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0579 0.7500 1 Fe Fe1 4 0.0000 0.3248 0.7500 1 F F2 8 0.2298 0.1938 0.9269 1 F F3 8 0.2483 0.4342 0.9160 1 ]
NOMAD
9KGKHt_v3G6P4JlrxPnOfWAQeQSV
Tl2RePd
data_[Tl2Re1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9944] _cell_length_b [4.0208] _cell_length_c [6.3851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Tl2RePd] _chemical_formula_sum '[Tl2 Re1 Pd1]' _cell_volume [76.8752] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.2511 1 Re Re1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.0000 1 ]
NOMAD
90hdVV3FmEPl1lBmKUhlC1g3YGv5
CdSiSe
data_[Cd1Si1Se1] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.9162] _cell_length_b [2.9162] _cell_length_c [8.4322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CdSiSe] _chemical_formula_sum '[Cd1 Si1 Se1]' _cell_volume [62.1036] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.9844 1 Si Si1 1 0.3333 0.6667 0.6553 1 Se Se2 1 0.6667 0.3333 0.3603 1 ]
NOMAD
NqyV6gB2GrKzMbkyUHOALxGNjnWK
Nb2AgAu
data_[Nb4Ag2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0073] _cell_length_b [4.0073] _cell_length_c [8.7418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nb2AgAu] _chemical_formula_sum '[Nb4 Ag2 Au2]' _cell_volume [140.3804] _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 4 0.0000 0.5000 0.2500 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Au Au2 2 0.0000 0.0000 0.5000 1 ]
MP
mp-1213550
Eu2Ni12P5
data_[Eu4Ni24P10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.8859] _cell_length_b [3.6665] _cell_length_c [13.2234] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9774] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Eu2Ni12P5] _chemical_formula_sum '[Eu4 Ni24 P10]' _cell_volume [502.0136] _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 [ Eu Eu0 2 0.2482 0.2500 0.8124 1 Eu Eu1 2 0.2802 0.2500 0.3172 1 Ni Ni2 2 0.0060 0.7500 0.6591 1 Ni Ni3 2 0.0102 0.7500 0.8488 1 Ni Ni4 2 0.0660 0.2500 0.5514 1 Ni Ni5 2 0.0720 0.2500 0.9860 1 Ni Ni6 2 0.1556 0.7500 0.1345 1 Ni Ni7 2 0.1565 0.7500 0.4389 1 Ni Ni8 2 0.2873 0.2500 0.5613 1 Ni Ni9 2 0.2987 0.2500 0.0820 1 Ni Ni10 2 0.4058 0.7500 0.6950 1 Ni Ni11 2 0.4191 0.7500 0.0095 1 Ni Ni12 2 0.4216 0.7500 0.5096 1 Ni Ni13 2 0.4381 0.7500 0.2037 1 P P14 2 0.0505 0.7500 0.2603 1 P P15 2 0.1894 0.7500 0.6126 1 P P16 2 0.2006 0.7500 0.9836 1 P P17 2 0.4911 0.7500 0.8708 1 P P18 2 0.4943 0.2500 0.6220 1 ]
NOMAD
7SrXxo3vQZWJM2SdNZQSqQPt7M1G
ScCdBi2
data_[Sc1Cd1Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0431] _cell_length_b [5.0431] _cell_length_c [4.1046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScCdBi2] _chemical_formula_sum '[Sc1 Cd1 Bi2]' _cell_volume [104.3902] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 ]
MP
mp-1113292
Cs2TlHgCl6
data_[Cs8Tl4Hg4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9861] _cell_length_b [10.9861] _cell_length_c [10.9861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2TlHgCl6] _chemical_formula_sum '[Cs8 Tl4 Hg4 Cl24]' _cell_volume [1325.9462] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2543 1 ]
NOMAD
BVRQcxxgZLDTl0pMzki4Ewcnqk_z
Ta2MoPb
data_[Ta4Mo2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1800] _cell_length_b [4.1800] _cell_length_c [8.5943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta2MoPb] _chemical_formula_sum '[Ta4 Mo2 Pb2]' _cell_volume [150.1619] _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 4 0.0000 0.5000 0.2500 1 Mo Mo1 2 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
NOMAD
4DGfg79HmyhKdpFo-ejbaEcoOXE7
YZnIn2
data_[Y1Zn1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.4596] _cell_length_b [4.6589] _cell_length_c [6.0530] _cell_angle_alpha [90.0000] _cell_angle_beta [96.1217] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [YZnIn2] _chemical_formula_sum '[Y1 Zn1 In2]' _cell_volume [97.0048] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.0000 1 Zn Zn1 1 0.0000 0.5000 0.5000 1 In In2 2 0.1041 0.0000 0.2580 1 ]
NOMAD
74cqbzZtJRIhQefqRDvWiFnHW_lV
LiAgSb2
data_[Li2Ag2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4138] _cell_length_b [4.7637] _cell_length_c [8.5068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiAgSb2] _chemical_formula_sum '[Li2 Ag2 Sb4]' _cell_volume [178.8636] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Ag Ag1 2 0.0000 0.5000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.2438 1 ]
NOMAD
tIfHgeJAyjzO61CrM9it41gn0Vpz
Hf2SnPb
data_[Hf4Sn2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6193] _cell_length_b [4.6193] _cell_length_c [8.5662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf2SnPb] _chemical_formula_sum '[Hf4 Sn2 Pb2]' _cell_volume [182.7861] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.5000 0.2500 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 ]
NOMAD
CZ1Jd0mJOyfetkXnbSMkX-Ry-568
MgNiRhW
data_[Mg4Ni4Rh4W4] 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 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1001] _cell_length_b [6.1001] _cell_length_c [6.1001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgNiRhW] _chemical_formula_sum '[Mg4 Ni4 Rh4 W4]' _cell_volume [226.9908] _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 0.2500 0.2500 0.7500 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 W W3 4 0.0000 0.0000 0.0000 1 ]
NOMAD
jQNzTM0o1LM-jhi14FMhHME2QE2M
Ca2LaRe
data_[Ca4La2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.7419] _cell_length_b [5.7661] _cell_length_c [8.3154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ca2LaRe] _chemical_formula_sum '[Ca4 La2 Re2]' _cell_volume [227.3615] _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 [ Ca Ca0 2 0.0000 0.0000 0.9772 1 Ca Ca1 2 0.0000 0.5000 0.7755 1 La La2 2 0.0000 0.0000 0.5529 1 Re Re3 2 0.0000 0.5000 0.1944 1 ]
NOMAD
ZaMN8nP_K3yETRshKjUZMUxKYCNu
Mg2BiBr
data_[Mg8Bi4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4204] _cell_length_b [7.4204] _cell_length_c [7.4204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2BiBr] _chemical_formula_sum '[Mg8 Bi4 Br4]' _cell_volume [408.5874] _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 8 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
NOMAD
p_yWlok3uoXG1JD39XuNLvMu8HZK
Ti2TcRh
data_[Ti6Tc3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9827] _cell_length_b [2.9827] _cell_length_c [24.0371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ti2TcRh] _chemical_formula_sum '[Ti6 Tc3 Rh3]' _cell_volume [185.1961] _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 [ Ti Ti0 6 0.0000 0.0000 0.2518 1 Tc Tc1 3 0.0000 0.0000 0.0000 1 Rh Rh2 3 -0.0000 -0.0000 0.5000 1 ]
NOMAD
5j2u_MkIl61eKPno5JfkWN-r8mpj
TaCd2B
data_[Ta1Cd2B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8765] _cell_length_b [4.6928] _cell_length_c [5.0945] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3219] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TaCd2B] _chemical_formula_sum '[Ta1 Cd2 B1]' _cell_volume [66.3267] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.0000 1 Cd Cd1 2 0.1418 0.0000 0.2603 1 B B2 1 0.0000 0.5000 0.5000 1 ]
OQMD
1376845
Cs2AsPt
data_[Cs8As4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.5725] _cell_length_b [11.1845] _cell_length_c [7.2404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Cs2AsPt] _chemical_formula_sum '[Cs8 As4 Pt4]' _cell_volume [613.2199] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1716 0.3352 1 Cs Cs1 4 0.5000 0.1667 0.6806 1 As As2 2 0.0000 0.0000 0.7775 1 As As3 2 0.5000 0.0000 0.1762 1 Pt Pt4 4 0.2288 0.0000 0.0074 1 ]
NOMAD
kzd_6eGh4jDrmKCHflM4Yd49ejft
MgSbBr2
data_[Mg2Sb2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.8378] _cell_length_b [3.4860] _cell_length_c [5.8881] _cell_angle_alpha [90.0000] _cell_angle_beta [101.1726] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgSbBr2] _chemical_formula_sum '[Mg2 Sb2 Br4]' _cell_volume [238.3781] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.4941 0.0000 0.3852 1 Sb Sb1 2 0.1673 0.0000 0.7229 1 Br Br2 2 0.0151 0.0000 0.0119 1 Br Br3 2 0.3234 0.5000 0.3801 1 ]
OQMD
1345175
AgPO3
data_[Ag8P8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [19.3677] _cell_length_b [3.5777] _cell_length_c [7.2684] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6204] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AgPO3] _chemical_formula_sum '[Ag8 P8 O24]' _cell_volume [487.3300] _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 [ Ag Ag0 2 0.0560 0.5000 0.8946 1 Ag Ag1 2 0.2576 0.0000 0.9693 1 Ag Ag2 2 0.4496 0.0000 0.1087 1 Ag Ag3 2 0.4996 0.5000 0.4989 1 P P4 2 0.1197 0.0000 0.2423 1 P P5 2 0.1562 0.5000 0.5484 1 P P6 2 0.3444 0.0000 0.4540 1 P P7 2 0.3837 0.5000 0.7606 1 O O8 2 0.0387 0.0000 0.2095 1 O O9 2 0.0862 0.5000 0.6052 1 O O10 2 0.1398 0.5000 0.3080 1 O O11 2 0.1446 0.0000 0.0611 1 O O12 2 0.1577 0.0000 0.4757 1 O O13 2 0.2252 0.5000 0.6969 1 O O14 2 0.2739 0.0000 0.3136 1 O O15 2 0.3445 0.5000 0.5293 1 O O16 2 0.3559 0.5000 0.9383 1 O O17 2 0.3639 0.0000 0.6960 1 O O18 2 0.4131 0.0000 0.3906 1 O O19 2 0.4648 0.5000 0.7962 1 ]
NOMAD
-yFRvCRMtExwL4S0ICi91stCFXV5
HgBIr2
data_[Hg2B2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0944] _cell_length_b [2.8794] _cell_length_c [10.8590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [HgBIr2] _chemical_formula_sum '[Hg2 B2 Ir4]' _cell_volume [128.0195] _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 [ Hg Hg0 2 0.5000 0.0000 0.3149 1 B B1 2 0.0000 0.0000 0.6136 1 Ir Ir2 2 0.0000 0.0000 0.9707 1 Ir Ir3 2 0.5000 0.0000 0.5870 1 ]
NOMAD
GDqcXhfW6mz56O1oLruJNEG5Vgw6
YZrVAu
data_[Y4Zr4V4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8084] _cell_length_b [6.8084] _cell_length_c [6.8084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YZrVAu] _chemical_formula_sum '[Y4 Zr4 V4 Au4]' _cell_volume [315.6032] _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 Zr Zr1 4 0.0000 0.0000 0.0000 1 V V2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
BLq2Ikl3QUzwr6zNNuaEcail_Ptk
Sc2SbPd
data_[Sc4Sb2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.3659] _cell_length_b [6.6780] _cell_length_c [3.8555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sc2SbPd] _chemical_formula_sum '[Sc4 Sb2 Pd2]' _cell_volume [163.9044] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.5000 1 Pd Pd2 2 0.0000 0.0000 0.5000 1 ]
OQMD
1114972
Tl2VNi
data_[Tl8V4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7855] _cell_length_b [6.7855] _cell_length_c [6.7855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Tl2VNi] _chemical_formula_sum '[Tl8 V4 Ni4]' _cell_volume [312.4270] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.2500 0.2500 0.7500 1 V V2 4 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.2500 0.2500 0.2500 1 ]
NOMAD
JjHOTsHoGkgqxuP_X3zrzDtZacm8
Li3Co
data_[Li6Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.5205] _cell_length_b [4.6766] _cell_length_c [9.3526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li3Co] _chemical_formula_sum '[Li6 Co2]' _cell_volume [110.2418] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.2594 1 Li Li1 2 0.0000 0.0000 0.5000 1 Co Co2 2 0.0000 0.0000 0.0000 1 ]
NOMAD
FUd0u9J9nD4k48xvwzlWk579fTP8
Zr2CuB
data_[Zr2Cu1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9491] _cell_length_b [2.9491] _cell_length_c [7.2022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2CuB] _chemical_formula_sum '[Zr2 Cu1 B1]' _cell_volume [62.6385] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.2204 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 B B2 1 0.5000 0.5000 0.0000 1 ]
NOMAD
yhOgpogX9RG9uT6-WzLCmOK9Q4dj
CoNiSb2
data_[Co1Ni1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.2208] _cell_length_b [3.2603] _cell_length_c [6.4230] _cell_angle_alpha [90.0000] _cell_angle_beta [95.8221] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CoNiSb2] _chemical_formula_sum '[Co1 Ni1 Sb2]' _cell_volume [67.0985] _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 1 0.5000 0.5000 0.0000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0104 0.0000 0.2460 1 ]
NOMAD
3cp0yH7J8BPOuvGdbg1Y_JHX1s8i
LaCu2Tc
data_[La1Cu2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.9657] _cell_length_b [4.3240] _cell_length_c [5.5318] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6301] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [LaCu2Tc] _chemical_formula_sum '[La1 Cu2 Tc1]' _cell_volume [70.3106] _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 0.4606 0.0000 0.4816 1 Tc Tc1 1 0.2729 0.5000 0.8319 1 Cu Cu2 1 0.8811 0.0000 0.9694 1 Cu Cu3 1 0.8854 0.5000 0.2171 1 ]
NOMAD
fWLYVlV5IVlDqBeaz2ZdYNLX-MSw
TcOs2
data_[Tc4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.2840] _cell_length_b [4.7832] _cell_length_c [4.3552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TcOs2] _chemical_formula_sum '[Tc4 Os8]' _cell_volume [172.5745] _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 [ Tc Tc0 4 0.0000 0.1678 0.2500 1 Os Os1 8 0.1671 0.3338 0.7500 1 ]
NOMAD
vY-gPuS5sW-V8iIARpAmDf_IHiTI
AgP2Au
data_[Ag1P2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0683] _cell_length_b [3.0683] _cell_length_c [7.7781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AgP2Au] _chemical_formula_sum '[Ag1 P2 Au1]' _cell_volume [73.2262] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.0000 0.0000 0.5022 1 P P1 1 0.0000 0.0000 0.1782 1 P P2 1 0.5000 0.5000 0.0665 1 Au Au3 1 0.5000 0.5000 0.7532 1 ]
NOMAD
IeHtaVN1h1M8XHUpGM6Sjof3uZCW
LaScTcIr
data_[La4Sc4Tc4Ir4] 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 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6949] _cell_length_b [6.6949] _cell_length_c [6.6949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaScTcIr] _chemical_formula_sum '[La4 Sc4 Tc4 Ir4]' _cell_volume [300.0810] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
IDCXDmDZFLNBBr4iAA8Sus-ybK9z
YZrCl2
data_[Y2Zr2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2034] _cell_length_b [6.2444] _cell_length_c [9.1182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [YZrCl2] _chemical_formula_sum '[Y2 Zr2 Cl4]' _cell_volume [182.3967] _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 0.5000 0.0000 1 Zr Zr1 2 0.0000 0.5000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.2382 1 ]
OQMD
1550014
ZrTiAu2
data_[Zr1Ti1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4487] _cell_length_b [3.4487] _cell_length_c [6.2287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrTiAu2] _chemical_formula_sum '[Zr1 Ti1 Au2]' _cell_volume [74.0803] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.1337 1 Ti Ti1 1 0.0000 0.0000 0.8495 1 Au Au2 1 0.0000 0.0000 0.3761 1 Au Au3 1 0.5000 0.5000 0.6407 1 ]
NOMAD
eoT5evqC0KhBlqwVrZ9aer325bhA
SrV2Hg
data_[Sr3V6Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3731] _cell_length_b [3.3731] _cell_length_c [29.6023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrV2Hg] _chemical_formula_sum '[Sr3 V6 Hg3]' _cell_volume [291.6766] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.0000 1 V V1 6 0.0000 0.0000 0.2389 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 ]
NOMAD
aZS6vopcfVZNM9lQ5kxpfVM5QQJp
Y2PdPt
data_[Y2Pd1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0074] _cell_length_b [4.0074] _cell_length_c [5.9128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Y2PdPt] _chemical_formula_sum '[Y2 Pd1 Pt1]' _cell_volume [94.9537] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.9153 1 Y Y1 1 0.5000 0.5000 0.3303 1 Pd Pd2 1 0.0000 0.0000 0.4216 1 Pt Pt3 1 0.5000 0.5000 0.8329 1 ]
NOMAD
i5hgWBF0hb-U8ZVioS_kAVBAY4_f
Sn3Ge
data_[Sn6Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9085] _cell_length_b [5.1353] _cell_length_c [10.2033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sn3Ge] _chemical_formula_sum '[Sn6 Ge2]' _cell_volume [204.7899] _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 [ Sn Sn0 4 0.0000 0.0000 0.2721 1 Sn Sn1 2 0.0000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.0000 1 ]
OQMD
457936
RbTmIr2
data_[Rb4Tm4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tm 1.2500 1.7500 1.0950 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9962] _cell_length_b [6.9962] _cell_length_c [6.9962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbTmIr2] _chemical_formula_sum '[Rb4 Tm4 Ir8]' _cell_volume [342.4394] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Ir Ir2 8 0.2500 0.2500 0.2500 1 ]
NOMAD
U-hz7MoJIzDwnn_FphfrSSpVUASu
SrTiAu2
data_[Sr2Ti2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.2413] _cell_length_b [3.7693] _cell_length_c [5.8497] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8860] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SrTiAu2] _chemical_formula_sum '[Sr2 Ti2 Au4]' _cell_volume [198.6298] _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 0.0075 0.5000 0.5215 1 Ti Ti1 2 0.2185 0.5000 0.1044 1 Au Au2 2 0.0054 0.0000 0.0530 1 Au Au3 2 0.2687 0.0000 0.8211 1 ]
NOMAD
W2cPdoDQ2alezOBGUBZvsVZxiWgp
Na2VCd
data_[Na4V2Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.0197] _cell_length_b [4.5520] _cell_length_c [10.4573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Na2VCd] _chemical_formula_sum '[Na4 V2 Cd2]' _cell_volume [191.3422] _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 0.0279 1 Na Na1 2 0.0000 0.5000 0.7212 1 V V2 2 0.0000 0.0000 0.4741 1 Cd Cd3 2 0.0000 0.5000 0.2768 1 ]
OQMD
420784
TiGe2B
data_[Ti4Ge8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2728] _cell_length_b [6.2728] _cell_length_c [6.2728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiGe2B] _chemical_formula_sum '[Ti4 Ge8 B4]' _cell_volume [246.8279] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Ge Ge1 8 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.5000 1 ]
OQMD
930330
SrLuPb
data_[Sr4Lu4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Lu 1.2700 1.7500 1.0010 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5914] _cell_length_b [7.5914] _cell_length_c [7.5914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrLuPb] _chemical_formula_sum '[Sr4 Lu4 Pb4]' _cell_volume [437.4826] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 ]
NOMAD
4_kCWSh6GlnFDXBw7LRSlTaDXA02
HfBi4P
data_[Hf4Bi16P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9411] _cell_length_b [8.9411] _cell_length_c [8.9411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfBi4P] _chemical_formula_sum '[Hf4 Bi16 P4]' _cell_volume [714.7689] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Bi Bi1 16 0.1254 0.3746 0.1254 1 P P2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
4ncNi2PPkT1PE3MNelrKsIuDIe97
Mg2Pt3
data_[Mg16Pt24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [9.6151] _cell_length_b [13.4473] _cell_length_c [5.0376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Mg2Pt3] _chemical_formula_sum '[Mg16 Pt24]' _cell_volume [651.3383] _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 [ Mg Mg0 16 0.0428 0.1975 0.8732 1 Pt Pt1 16 0.0576 0.1046 0.4039 1 Pt Pt2 8 0.0000 0.0000 0.9457 1 ]
OQMD
381438
AcYb2Mg
data_[Ac4Yb8Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Yb 1.1000 1.7500 1.0840 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3271] _cell_length_b [8.3271] _cell_length_c [8.3271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcYb2Mg] _chemical_formula_sum '[Ac4 Yb8 Mg4]' _cell_volume [577.3994] _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 [ Yb Yb0 8 0.2500 0.2500 0.2500 1 Ac Ac1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1252320
Ca(MgNi)2
data_[Ca2Mg4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1528] _cell_length_b [4.1528] _cell_length_c [11.0387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(MgNi)2] _chemical_formula_sum '[Ca2 Mg4 Ni4]' _cell_volume [190.3676] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.5000 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.3965 1 ]
NOMAD
LECzbNGe__nD_mbgYzgs4_q4czOc
KHfOs2
data_[K2Hf2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.0765] _cell_length_b [2.9216] _cell_length_c [5.0682] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7318] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KHfOs2] _chemical_formula_sum '[K2 Hf2 Os4]' _cell_volume [147.4734] _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 0.2486 0.5000 0.2469 1 Hf Hf1 2 0.0050 0.5000 0.5111 1 Os Os2 2 0.2497 0.0000 0.7457 1 Os Os3 2 0.4968 0.5000 0.9963 1 ]
NOMAD
0-tjpmctuPYCiBmb_9OYPdBPzDDH
YRh3
data_[Y2Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.5849] _cell_length_b [5.7680] _cell_length_c [5.1584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [YRh3] _chemical_formula_sum '[Y2 Rh6]' _cell_volume [136.4179] _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 0.3517 1 Rh Rh1 4 0.0000 0.2418 0.8495 1 Rh Rh2 2 0.0000 0.5000 0.2847 1 ]
NOMAD
4RnOVpRghgICqw5MwGTmSm88wsPU
ReRu2Au
data_[Re2Ru4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8514] _cell_length_b [3.8514] _cell_length_c [8.0528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ReRu2Au] _chemical_formula_sum '[Re2 Ru4 Au2]' _cell_volume [119.4471] _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 [ Re Re0 2 0.0000 0.5000 0.2500 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.0000 0.5000 0.7500 1 Au Au3 2 0.0000 0.0000 0.5000 1 ]
NOMAD
8WMNwdjJWxEiTXqMa8aJswPRZCvF
CaTcAgPt
data_[Ca4Tc4Ag4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6456] _cell_length_b [6.6456] _cell_length_c [6.6456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaTcAgPt] _chemical_formula_sum '[Ca4 Tc4 Ag4 Pt4]' _cell_volume [293.5021] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
JRd_J8B4kjfFmXbuVvmJXx0SwwXR
YIr2Pd
data_[Y2Ir4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7561] _cell_length_b [7.7671] _cell_length_c [3.0749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [YIr2Pd] _chemical_formula_sum '[Y2 Ir4 Pd2]' _cell_volume [137.4733] _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 0.5000 0.5000 1 Ir Ir1 4 0.2500 0.2500 0.0000 1 Pd Pd2 2 0.0000 0.0000 0.5000 1 ]
OQMD
1716847
BaCe2MoO6
data_[Ba1Ce2Mo1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1460] _cell_length_b [4.1460] _cell_length_c [9.7454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaCe2MoO6] _chemical_formula_sum '[Ba1 Ce2 Mo1 O6]' _cell_volume [167.5148] _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 Ce Ce1 2 0.5000 0.5000 0.2327 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 O O3 4 0.0000 0.5000 0.1402 1 O O4 1 0.5000 0.5000 0.0000 1 O O5 1 0.5000 0.5000 0.5000 1 ]
NOMAD
4vvBrmMWpp8JhDa0Kp3XiA2nww66
LiIrPt2
data_[Li1Ir1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7251] _cell_length_b [3.9382] _cell_length_c [5.4014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LiIrPt2] _chemical_formula_sum '[Li1 Ir1 Pt2]' _cell_volume [57.9672] _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 0.5000 0.5000 0.5000 1 Ir Ir1 1 0.5000 0.5000 0.0000 1 Pt Pt2 2 0.0000 0.0000 0.2513 1 ]
NOMAD
Ksuy6B4KBhjKdTnkHOtrYU-CdDU_
NbGa2Cu
data_[Nb2Ga4Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9345] _cell_length_b [3.9345] _cell_length_c [8.1187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NbGa2Cu] _chemical_formula_sum '[Nb2 Ga4 Cu2]' _cell_volume [125.6789] _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 Ga Ga1 4 0.0000 0.5000 0.2500 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 ]
MP
mp-1214952
Cd(CO)6
data_[Cd4C24O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3563] _cell_length_b [16.9711] _cell_length_c [27.1691] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6849] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cd(CO)6] _chemical_formula_sum '[Cd4 C24 O24]' _cell_volume [4292.8760] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2500 0.2500 0.0000 1 C C1 8 0.0527 0.3870 0.9998 1 C C2 8 0.1887 0.3673 0.9997 1 C C3 8 0.2300 0.7903 0.7541 1 O O4 8 0.0659 0.4120 0.5002 1 O O5 8 0.0664 0.1108 0.7513 1 O O6 8 0.1926 0.3404 0.7337 1 ]
NOMAD
1vlp5sFOiSJUzX-gRY2UnaUhv0Jz
SbAs2Pt
data_[Sb2As4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.8712] _cell_length_b [3.8187] _cell_length_c [6.6999] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0017] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SbAs2Pt] _chemical_formula_sum '[Sb2 As4 Pt2]' _cell_volume [166.2208] _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 [ Sb Sb0 2 0.2608 0.5000 0.2715 1 As As1 2 0.2545 0.0000 0.7286 1 As As2 2 0.4812 0.5000 0.9839 1 Pt Pt3 2 0.0035 0.5000 0.5160 1 ]
OQMD
705460
MgAlVNi
data_[Mg4Al4V4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1165] _cell_length_b [6.1165] _cell_length_c [6.1165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgAlVNi] _chemical_formula_sum '[Mg4 Al4 V4 Ni4]' _cell_volume [228.8308] _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 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 V V2 4 0.0000 0.0000 0.5000 1 Ni Ni3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
cnBsRlLYiRBcAGzhXe0ogAkj0fu1
Mg3Cd2
data_[Mg24Cd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.7183] _cell_length_b [17.8033] _cell_length_c [4.8712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Mg3Cd2] _chemical_formula_sum '[Mg24 Cd16]' _cell_volume [929.5305] _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 [ Mg Mg0 16 0.0478 0.1030 0.4091 1 Mg Mg1 8 0.0000 0.0000 0.9362 1 Cd Cd2 16 0.0306 0.2041 0.8728 1 ]
NOMAD
7veHY4ib1psxMdzIEhGcTvOE4OLC
NbFe2W
data_[Nb2Fe4W2] 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 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0414] _cell_length_b [4.0414] _cell_length_c [6.7423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NbFe2W] _chemical_formula_sum '[Nb2 Fe4 W2]' _cell_volume [110.1236] _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 Fe Fe1 4 0.0000 0.5000 0.2500 1 W W2 2 0.0000 0.0000 0.0000 1 ]
NOMAD
l9ffAIam4AJ4XJn0Q6tAw_O1lLbZ
P3Br
data_[P6Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [5.2981] _cell_length_b [5.2981] _cell_length_c [5.2981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [P3Br] _chemical_formula_sum '[P6 Br2]' _cell_volume [148.7141] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 6 0.0000 0.0000 0.5000 1 Br Br1 2 0.0000 0.0000 0.0000 1 ]
NOMAD
TiPab2Qosg9X0GaZV7-14HM6tzMQ
CdGa2Pb
data_[Cd1Ga2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.3012] _cell_length_b [4.2279] _cell_length_c [6.7766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CdGa2Pb] _chemical_formula_sum '[Cd1 Ga2 Pb1]' _cell_volume [94.5815] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.7832 1 Ga Ga1 1 0.0000 0.0000 0.0077 1 Ga Ga2 1 0.5000 0.5000 0.2209 1 Pb Pb3 1 0.0000 0.0000 0.4882 1 ]
NOMAD
3HWGd_VznQOZTHGjGUAOGW8x1FhC
V4InNi
data_[V16In4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0485] _cell_length_b [7.0485] _cell_length_c [7.0485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [V4InNi] _chemical_formula_sum '[V16 In4 Ni4]' _cell_volume [350.1821] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 16 0.1240 0.1240 0.3760 1 In In1 4 0.2500 0.2500 0.7500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
NOMAD
Xcce5D1A-VOeh4-xhvdXaL_tgho0
PdWCl2
data_[Pd2W2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.9373] _cell_length_b [5.3357] _cell_length_c [9.9629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [PdWCl2] _chemical_formula_sum '[Pd2 W2 Cl4]' _cell_volume [156.1419] _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 [ Pd Pd0 2 0.0000 0.0000 0.4814 1 W W1 2 0.0000 0.5000 0.2609 1 Cl Cl2 2 0.0000 0.0000 0.0624 1 Cl Cl3 2 0.0000 0.5000 0.6953 1 ]
NOMAD
h7JkN01fUu1NUIKP0YubHgkGEoXl
CoCu2W
data_[Co1Cu2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.5945] _cell_length_b [2.5945] _cell_length_c [7.5000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CoCu2W] _chemical_formula_sum '[Co1 Cu2 W1]' _cell_volume [50.4869] _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 1 0.5000 0.5000 0.7596 1 Cu Cu1 1 0.0000 0.0000 0.9974 1 Cu Cu2 1 0.5000 0.5000 0.2336 1 W W3 1 0.0000 0.0000 0.5094 1 ]
MP
mp-1112421
K2PrAuCl6
data_[K8Pr4Au4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9595] _cell_length_b [10.9595] _cell_length_c [10.9595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2PrAuCl6] _chemical_formula_sum '[K8 Pr4 Au4 Cl24]' _cell_volume [1316.3389] _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 8 0.2500 0.2500 0.2500 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2501 1 ]
OQMD
1577484
Ru25W4
data_[Ru50W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [9.4033] _cell_length_b [9.4033] _cell_length_c [9.4033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Ru25W4] _chemical_formula_sum '[Ru50 W8]' _cell_volume [831.4693] _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 [ Ru Ru0 24 0.0409 0.3583 0.6417 1 Ru Ru1 24 0.0901 0.7184 0.0901 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 W W3 8 0.1739 0.1739 0.1739 1 ]
NOMAD
ju0vSllapwgF_-fCF-NJavfJomsz
NaTaCo2
data_[Na2Ta2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.9550] _cell_length_b [2.6123] _cell_length_c [4.7450] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1252] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [NaTaCo2] _chemical_formula_sum '[Na2 Ta2 Co4]' _cell_volume [118.5421] _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 0.4781 0.0000 0.4423 1 Ta Ta1 2 0.2762 0.0000 0.8132 1 Co Co2 2 0.0318 0.0000 0.9738 1 Co Co3 2 0.2140 0.5000 0.2707 1 ]
NOMAD
LUqsC_duPHPiGLWvVSLv9vj8WtNE
SrInCo2
data_[Sr1In1Co2] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.5250] _cell_length_b [4.3078] _cell_length_c [4.5910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SrInCo2] _chemical_formula_sum '[Sr1 In1 Co2]' _cell_volume [69.7162] _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 0.5000 0.0000 0.5000 1 In In1 1 0.5000 0.5000 0.0000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Co Co3 1 0.0000 0.5000 0.5000 1 ]
NOMAD
czKozvHkC9bflUfR-l29aqTY69xp
GaCuSb2
data_[Ga1Cu1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.2909] _cell_length_b [3.8158] _cell_length_c [7.1844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [GaCuSb2] _chemical_formula_sum '[Ga1 Cu1 Sb2]' _cell_volume [90.2184] _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 0.5000 0.5000 0.7186 1 Cu Cu1 1 0.0000 0.0000 0.5273 1 Sb Sb2 1 0.0000 0.0000 0.9179 1 Sb Sb3 1 0.5000 0.5000 0.3361 1 ]
OQMD
447189
Li2PrHo
data_[Li8Pr4Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4272] _cell_length_b [7.4272] _cell_length_c [7.4272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2PrHo] _chemical_formula_sum '[Li8 Pr4 Ho4]' _cell_volume [409.7132] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 Ho Ho2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1555020
Mg4SiSn
data_[Mg4Si1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6375] _cell_length_b [4.6375] _cell_length_c [6.6105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg4SiSn] _chemical_formula_sum '[Mg4 Si1 Sn1]' _cell_volume [142.1659] _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 4 0.0000 0.5000 0.2381 1 Si Si1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]
NOMAD
naAGe8HLxl4tsi_RN2vVJ5otlr0T
AgSn2As
data_[Ag1Sn2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3390] _cell_length_b [3.7577] _cell_length_c [7.3538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [AgSn2As] _chemical_formula_sum '[Ag1 Sn2 As1]' _cell_volume [92.2680] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.5000 0.5000 0.0000 1 Sn Sn1 2 0.0000 0.0000 0.2515 1 As As2 1 0.5000 0.5000 0.5000 1 ]
NOMAD
TtA-_PfjsEoaZoGgzh2NgHCCubtv
NaSrZrMn
data_[Na4Sr4Zr4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1271] _cell_length_b [7.1271] _cell_length_c [7.1271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaSrZrMn] _chemical_formula_sum '[Na4 Sr4 Zr4 Mn4]' _cell_volume [362.0320] _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 0.5000 1 Sr Sr1 4 0.2500 0.2500 0.2500 1 Zr Zr2 4 0.0000 0.0000 0.0000 1 Mn Mn3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
bJwLOyVQKIJKIyTare53yDdieeNC
TlCoAg
data_[Tl2Co2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2563] _cell_length_b [3.2563] _cell_length_c [10.0662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TlCoAg] _chemical_formula_sum '[Tl2 Co2 Ag2]' _cell_volume [106.7385] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.6811 1 Co Co1 2 0.0000 0.0000 0.3341 1 Ag Ag2 2 0.0000 0.0000 0.9848 1 ]
OQMD
1590786
MgCr2
data_[Mg8Cr16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.9431] _cell_length_b [6.9431] _cell_length_c [6.9431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [MgCr2] _chemical_formula_sum '[Mg8 Cr16]' _cell_volume [334.6963] _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 [ Mg Mg0 8 0.0000 0.0000 0.5000 1 Cr Cr1 16 0.1250 0.1250 0.1250 1 ]
NOMAD
BSCJXLMYRb9JTmrfXCJNXOG-7NDB
LiSnOsRu
data_[Li4Sn4Os4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2260] _cell_length_b [6.2260] _cell_length_c [6.2260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiSnOsRu] _chemical_formula_sum '[Li4 Sn4 Os4 Ru4]' _cell_volume [241.3413] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
71BUaHvrxj6aT94ZUv1Z6HA26FTT
B2AsP
data_[B4As2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3390] _cell_length_b [5.8458] _cell_length_c [2.9303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [B2AsP] _chemical_formula_sum '[B4 As2 P2]' _cell_volume [91.4573] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 4 0.2500 0.2500 0.0000 1 As As1 2 0.0000 0.5000 0.5000 1 P P2 2 0.0000 0.0000 0.5000 1 ]
NOMAD
KA4Ol6P1hu4P2i0K3Fbjlh_g4Pn3
LiAl2In
data_[Li2Al4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0446] _cell_length_b [3.0662] _cell_length_c [4.9294] _cell_angle_alpha [90.0000] _cell_angle_beta [97.2159] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiAl2In] _chemical_formula_sum '[Li2 Al4 In2]' _cell_volume [150.6137] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Al Al1 4 0.2454 0.5000 0.7374 1 In In2 2 0.0000 0.5000 0.0000 1 ]
NOMAD
6F_vsb9fxxZ3VG5FSAoGNNfh2gol
Y2MgFe
data_[Y8Mg4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0105] _cell_length_b [7.0105] _cell_length_c [7.0105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y2MgFe] _chemical_formula_sum '[Y8 Mg4 Fe4]' _cell_volume [344.5453] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.2500 0.2500 0.2500 1 Fe Fe3 4 0.0000 0.0000 0.5000 1 ]
NOMAD
V1pNMeCoPyRrkB84vIvJuCDoDpNP
LaHf2Tl
data_[La3Hf6Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3553] _cell_length_b [3.3553] _cell_length_c [31.3088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaHf2Tl] _chemical_formula_sum '[La3 Hf6 Tl3]' _cell_volume [305.2587] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 -0.0000 -0.0000 0.5000 1 Hf Hf1 6 0.0000 0.0000 0.2533 1 Tl Tl2 3 0.0000 0.0000 0.0000 1 ]
NOMAD
SIxAH8ajpldsOU3DkbYs8inqT1L2
CaNbInCo
data_[Ca4Nb4In4Co4] 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 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6713] _cell_length_b [6.6713] _cell_length_c [6.6713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaNbInCo] _chemical_formula_sum '[Ca4 Nb4 In4 Co4]' _cell_volume [296.9081] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.0000 0.5000 1 Co Co3 4 0.2500 0.2500 0.7500 1 ]
NOMAD
16iohTkX8mE4egjeICZUCJsRyEA7
FeReMoAu
data_[Fe4Re4Mo4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2047] _cell_length_b [6.2047] _cell_length_c [6.2047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeReMoAu] _chemical_formula_sum '[Fe4 Re4 Mo4 Au4]' _cell_volume [238.8690] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
OQMD
569299
NaAlSb
data_[Na4Al4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7965] _cell_length_b [6.7965] _cell_length_c [6.7965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaAlSb] _chemical_formula_sum '[Na4 Al4 Sb4]' _cell_volume [313.9514] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1082063
LuAsIrO
data_[Lu4As4Ir4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3143] _cell_length_b [8.2317] _cell_length_c [4.2075] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8177] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LuAsIrO] _chemical_formula_sum '[Lu4 As4 Ir4 O4]' _cell_volume [270.9096] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.2580 0.5000 1 As As1 4 0.1573 0.0000 0.1161 1 Ir Ir2 4 0.2111 0.5000 0.3137 1 O O3 4 0.0000 0.3380 0.0000 1 ]
NOMAD
Ju7AvK7iSJ_RdbWVK0jr1dd8qMl6
TaCd
data_[Ta6Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.3638] _cell_length_b [2.8496] _cell_length_c [7.4498] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4139] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TaCd] _chemical_formula_sum '[Ta6 Cd6]' _cell_volume [234.6621] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0637 0.0000 0.6372 1 Ta Ta1 2 0.2246 0.5000 0.9521 1 Ta Ta2 2 0.4993 0.5000 0.9753 1 Cd Cd3 2 0.1553 0.5000 0.3249 1 Cd Cd4 2 0.3293 0.0000 0.6590 1 Cd Cd5 2 0.3945 0.0000 0.2847 1 ]
OQMD
1671838
Tm3Zn2SnPt2Rh
data_[Tm6Zn4Sn2Pt4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7651] _cell_length_b [12.8753] _cell_length_c [7.3545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tm3Zn2SnPt2Rh] _chemical_formula_sum '[Tm6 Zn4 Sn2 Pt4 Rh2]' _cell_volume [356.5264] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.2059 0.7983 1 Tm Tm1 2 0.0000 0.0000 0.3901 1 Zn Zn2 4 0.5000 0.1308 0.1257 1 Sn Sn3 2 0.5000 0.0000 0.7536 1 Pt Pt4 4 0.5000 0.1670 0.4983 1 Rh Rh5 2 0.0000 0.0000 0.0116 1 ]
NOMAD
gXGGG_OooONitijKQlekq_NXFt0r
Be3C2
data_[Be3C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.0300] _cell_length_b [3.0300] _cell_length_c [4.5005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Be3C2] _chemical_formula_sum '[Be3 C2]' _cell_volume [35.7840] _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 2 0.3333 0.6667 0.3300 1 Be Be1 1 0.0000 0.0000 0.0000 1 C C2 2 0.3333 0.6667 0.7526 1 ]