Database stringclasses 1
value | Material ID stringlengths 4 10 | Reduced Formula stringlengths 1 14 | Density (g/cm^3) stringlengths 3 6 | CIF stringlengths 763 1.7k | norm_Density (g/cm^3) stringlengths 3 6 |
|---|---|---|---|---|---|
MP-20 | mp-1219099 | SmCu4Pd | 9.075 | data_[Sm3Cu12Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.9805]
_cell_length_b [4.9805]
_cell_length_c [13.0572]
_c... | 0.4109 |
MP-20 | mp-1220579 | NbNi3P2 | 7.448 | data_[Nb3Ni9P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.9193]
_cell_length_b [3.5895]
_cell_length_c [10.4172]
_cell_... | 0.3372 |
MP-20 | mp-1223934 | HoUTe4 | 8.397 | data_[Ho2U2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.1955]
_cell_length_b [6.0948]
_cell_length_c [14.1268]
_cel... | 0.3802 |
MP-20 | mp-16526 | AlPt2 | 15.417 | data_[Al4Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4709]
_cell_length_b [4.1165]
_cell_length_c [7.9803]
_cell_angle_alpha [90.0000]
_cell_a... | 0.698 |
MP-20 | mp-1224390 | HfAu9 | 17.712 | data_[Hf2Au18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3954]
_cell_length_b [4.1466]
_cell_length_c [9.3915]
_cell_angle_alpha [90.0000]
_cell_... | 0.8019 |
MP-20 | mp-1222277 | LiSbSe2 | 5.118 | data_[Li1Sb1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0809]
_cell_length_b [4.0809]
_cell_length_c [5.5836]
_... | 0.2317 |
MP-20 | mp-9610 | Li2CN2 | 1.479 | data_[Li4C2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7187]
_cell_length_b [3.7187]
_cell_length_c [8.7524]
_cell... | 0.067 |
MP-20 | mp-1221635 | MnFe4 | 8.195 | data_[Mn4Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [2.8129]
_cell_length_b [3.9943]
_cell_length_c [20.0768]
_cell_angle_alpha [90.0000]
_cell... | 0.371 |
MP-20 | mp-1190287 | LiCO2 | 2.002 | data_[Li4C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.5719]
_cell_length_b [5.1999]
_cell_length_c [9.5332]
_cell... | 0.0906 |
MP-20 | mp-1094574 | LiMg2 | 1.406 | data_[Li4Mg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0955]
_cell_length_b [16.5120]
_cell_length_c [5.1356]
_cell_angle_alpha [90.0000]
_cell_... | 0.0637 |
MP-20 | mp-1094562 | Li2Mg | 1.041 | data_[Li8Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.0321]
_cell_length_b [3.0540]
_cell_length_c [15.8589]
_cell_angle_alpha [90.0000]
_cell_... | 0.0471 |
MP-20 | mp-1187403 | ThAu3 | 15.437 | data_[Th4Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0747]
_cell_length_b [7.0747]
_cell_length_c [7.0747]
_cell_angle_alpha [90.0000]
_cell... | 0.6989 |
MP-20 | mp-1188413 | Zr3Rh | 7.515 | data_[Zr24Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [10.7594]
_cell_length_b [10.7594]
_cell_length_c [5.7501]
_cell_angle_alpha [90.0000]
_ce... | 0.3402 |
MP-20 | mp-1112219 | K2CuSbCl6 | 2.85 | data_[K8Cu4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3534]
_cell_length_b [10... | 0.129 |
MP-20 | mp-997182 | C | 1.008 | data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.4680]
_cell_length_b [2.4680]
_cell_length_c [14.9976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_ang... | 0.0456 |
MP-20 | mp-1183945 | CsRb3 | 1.673 | data_[Cs1Rb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [7.2838]
_cell_length_b [7.2838]
_cell_length_c [7.2838]
_cell_angle_alpha [90.0000]
_cell_... | 0.0757 |
MP-20 | mp-1207128 | Th3Pt5 | 15.565 | data_[Th3Pt5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.2786]
_cell_length_b [7.2786]
_cell_length_c [3.8867]
_cell_angle_alpha [90.0000]
_cell_... | 0.7047 |
MP-20 | mp-1103032 | HoAlPt | 10.925 | data_[Ho4Al4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8754]
_cell_length_b [4.4208]
_cell_length_c [7.7412]
_ce... | 0.4946 |
MP-20 | mp-864735 | Mn3Ir | 12.625 | data_[Mn6Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.1739]
_cell_length_b [5.1739]
_cell_length_c [4.0510]
_cell_angle_alpha [90.0000]
_ce... | 0.5716 |
MP-20 | mvc-9671 | PrZn(MoO3)2 | 6.22 | data_[Pr2Zn2Mo4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.5084]
_cell_length_b [5.8774... | 0.2816 |
MP-20 | mp-1523239 | KEuNb4O12 | 4.956 | data_[K2Eu2Nb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Eu 1.2000 1.8500 1.1985
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.9911]
_cell_length_b [7.9237... | 0.2244 |
MP-20 | mp-1185887 | MgHg5 | 10.988 | data_[Mg1Hg5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.0754]
_cell_length_b [6.0754]
_cell_length_c [4.8567]
_cell_angle_alpha [90.0000]
_cell_... | 0.4975 |
MP-20 | mp-1206028 | UPdPt4 | 17.749 | data_[U4Pd4Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.4944]
_cell_length_b [7.4944]
_cell_length_c [7.4944]
_ce... | 0.8036 |
MP-20 | mp-9938 | Hf2Si | 11.37 | data_[Hf8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.5770]
_cell_length_b [6.5770]
_cell_length_c [5.2002]
_cell_angle_alpha [90.0000]
_cell... | 0.5148 |
MP-20 | mp-1206778 | NdSiPt3 | 13.467 | data_[Nd1Si1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.1225]
_cell_length_b [4.1225]
_cell_length_c [5.4964]
_ce... | 0.6097 |
MP-20 | mp-20866 | GeRh | 9.756 | data_[Ge4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.9259]
_cell_length_b [4.9259]
_cell_length_c [4.9259]
_cell_angle_alpha [90.0000]
_cell_... | 0.4417 |
MP-20 | mp-862865 | PaZn3 | 9.383 | data_[Pa2Zn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.2938]
_cell_length_b [6.2938]
_cell_length_c [4.4083]
_cell_angle_alpha [90.0000]
_ce... | 0.4248 |
MP-20 | mp-1008634 | Au | 17.934 | data_[Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9381]
_cell_length_b [2.9381]
_cell_length_c [4.8788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... | 0.812 |
MP-20 | mp-1220714 | NaLaS2 | 3.649 | data_[Na3La3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2361]
_cell_length_b [4.2361]
_cell_length_c [19.8535]
_cel... | 0.1652 |
MP-20 | mp-1080448 | AlPt3 | 16.826 | data_[Al4Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.5288]
_cell_length_b [5.5288]
_cell_length_c [7.9064]
_cell_angle_alpha [90.0000]
_cel... | 0.7618 |
MP-20 | mp-2954 | Dy(SiAu)2 | 10.873 | data_[Dy2Si4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2676]
_cell_length_b [4.2676]
_cell_length_c [10.2745]
... | 0.4923 |
MP-20 | mp-1190100 | Tl2Hg3Te4 | 7.953 | data_[Tl8Hg12Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2267]
_cell_length_b [7.4964]
_cell_length_c [14.3107]... | 0.3601 |
MP-20 | mp-4579 | LaSiRu | 6.843 | data_[La2Si2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2604]
_cell_length_b [4.2604]
_cell_length_c [7.1671]
_... | 0.3098 |
MP-20 | mp-862736 | SmAg3 | 9.017 | data_[Sm4Ag12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0415]
_cell_length_b [7.0415]
_cell_length_c [7.0415]
_cell_angle_alpha [90.0000]
_cell... | 0.4082 |
MP-20 | mp-1095346 | EuCdPt | 10.656 | data_[Eu4Cd4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4690]
_cell_length_b [4.4096]
_cell_length_c [8.6956]
_ce... | 0.4825 |
MP-20 | mp-623089 | CaCdPb | 6.968 | data_[Ca3Cd3Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.8723]
_cell_length_b [7.8723]
_cell_length_c [4.7912]
_c... | 0.3155 |
MP-20 | mp-1184535 | GdHoIr2 | 14.441 | data_[Gd4Ho4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ho 1.2300 1.7500 1.0410
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8754]
_cell_length_b [6.8754]
_cell_length_c [6.8754]
_c... | 0.6538 |
MP-20 | mp-1103838 | Pd2PbO4 | 8.884 | data_[Pd8Pb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.9474]
_cell_length_b [5.9474]
_cell_length_c [10.2314]
_... | 0.4022 |
MP-20 | mp-1019888 | KNa2BN2 | 2.182 | data_[K2Na4B2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2668]
_cell_length_b [4.2668]... | 0.0988 |
MP-20 | mp-1018054 | HfPt3 | 19.326 | data_[Hf1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0335]
_cell_length_b [4.0335]
_cell_length_c [4.0335]
_cell_angle_alpha [90.0000]
_cell_... | 0.875 |
MP-20 | mp-1187200 | Ta2TcRu | 14.431 | data_[Ta8Tc4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tc 1.9000 1.3500 0.7417
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3677]
_cell_length_b [6.3677]
_cell_length_c [6.3677]
_c... | 0.6534 |
MP-20 | mp-1188194 | Ta3B2Ru5 | 13.148 | data_[Ta6B4Ru10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
B 2.0400 0.8500 0.4100
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.4671]
_cell_length_b [9.4671]
_cell_length_c [3.0151]
_c... | 0.5953 |
MP-20 | mp-30670 | Th3Ga2 | 10.235 | data_[Th6Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.0170]
_cell_length_b [8.0170]
_cell_length_c [4.2183]
_cell_angle_alpha [90.0000]
_cell... | 0.4634 |
MP-20 | mp-1184705 | HgAu3 | 17.174 | data_[Hg2Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0281]
_cell_length_b [6.0281]
_cell_length_c [4.8637]
_cell_angle_alpha [90.0000]
_ce... | 0.7776 |
MP-20 | mp-978543 | SmErTl2 | 10.851 | data_[Sm4Er4Tl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6326]
_cell_length_b [7.6326]
_cell_length_c [7.6326]
_c... | 0.4913 |
MP-20 | mp-121 | Hg | 11.756 | data_[Hg3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7476]
_cell_length_b [3.7476]
_cell_length_c [6.9885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_... | 0.5323 |
MP-20 | mp-1225998 | CoPt | 15.424 | data_[Co3Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.7115]
_cell_length_b [2.7115]
_cell_length_c [12.8850]
_cell_angle_alpha [90.0000]
_cell_... | 0.6983 |
MP-20 | mp-1102741 | PuOs2 | 19.171 | data_[Pu4Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.3458]
_cell_length_b [5.3458]
_cell_length_c [8.7427]
_cell_angle_alpha [90.0000]
_ce... | 0.868 |
MP-20 | mp-1183958 | CsK3 | 1.253 | data_[Cs2K6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.7666]
_cell_length_b [6.7666]
_cell_length_c [14.4845]
_cell_angle_alpha [90.0000]
_cell_... | 0.0567 |
MP-20 | mp-26691 | Li3Ni(PO4)2 | 3.195 | data_[Li6Ni2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2708]
_cell_length_b [5.4240... | 0.1447 |
MP-20 | mp-1186925 | SbAu3 | 14.805 | data_[Sb2Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2788]
_cell_length_b [4.2788]
_cell_length_c [8.7321]
_cell_angle_alpha [90.0000]
_cell... | 0.6703 |
MP-20 | mp-995192 | RbBaSiHO4 | 3.983 | data_[Rb2Ba2Si2H2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a ... | 0.1803 |
MP-20 | mp-312 | ThIr5 | 18.377 | data_[Th1Ir5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.3397]
_cell_length_b [5.3397]
_cell_length_c [4.3661]
_cell_angle_alpha [90.0000]
_cell... | 0.832 |
MP-20 | mp-1224823 | GaGePt6 | 17.584 | data_[Ga2Ge2Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.5847]
_cell_length_b [5.5847]
_cell_length_c [7.9502]
_... | 0.7961 |
MP-20 | mp-865536 | YbZrRh2 | 10.773 | data_[Yb4Zr4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Zr 1.3300 1.5500 0.8600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6178]
_cell_length_b [6.6178]
_cell_length_c [6.6178]
_c... | 0.4878 |
MP-20 | mp-14883 | Ba4Zr3S10 | 4.147 | data_[Ba8Zr6S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0489]
_cell_length_b [5.0489]
_cell_length_c [35.9262]
_... | 0.1878 |
MP-20 | mp-542640 | GePt | 13.125 | data_[Ge4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8720]
_cell_length_b [3.7304]
_cell_length_c [6.1854]
_cell_angle_alpha [90.0000]
_cell_a... | 0.5942 |
MP-20 | mp-1178160 | HoBrO | 6.642 | data_[Ho2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8329]
_cell_length_b [3.8329]
_cell_length_c [8.8777]
_ce... | 0.3007 |
MP-20 | mp-1219709 | PtAu | 19.394 | data_[Pt3Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.8690]
_cell_length_b [2.8690]
_cell_length_c [14.1277]
_cell_angle_alpha [90.0000]
_cell_... | 0.8781 |
MP-20 | mp-7374 | Ba(CuO)2 | 5.772 | data_[Ba4Cu8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.7975]
_cell_length_b [5.7975]
_cell_length_c [10.1493]
... | 0.2613 |
MP-20 | mp-1113328 | CsRb2YF6 | 3.355 | data_[Cs4Rb8Y4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.0104]
_cell_length_b [10.0... | 0.1519 |
MP-20 | mp-1220078 | Ni2As3Pd4 | 9.553 | data_[Ni4As6Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.7215]
_cell_length_b [10.7654]
_cell_length_c [6.6632]
_c... | 0.4325 |
MP-20 | mp-11555 | PuRu | 16.358 | data_[Pu1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2720]
_cell_length_b [3.2720]
_cell_length_c [3.2720]
_cell_angle_alpha [90.0000]
_cell_... | 0.7406 |
MP-20 | mp-1018900 | PrCuPb | 9.093 | data_[Pr2Cu2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.6629]
_cell_length_b [4.6629]
_cell_length_c [7.9848]... | 0.4117 |
MP-20 | mp-29976 | Na3BS3 | 1.965 | data_[Na12B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9093]
_cell_length_b [6.6964]
_cell_length_c [8.4500]
_cel... | 0.089 |
MP-20 | mp-1223810 | K2NaCl3 | 1.937 | data_[K4Na2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4056]
_cell_length_b [4.4056]
_cell_length_c [18.3348]
_c... | 0.0877 |
MP-20 | mp-1227713 | Ca2Tl2O5 | 7.162 | data_[Ca8Tl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.4018]
_cell_length_b [11.3342]
_cell_length_c [13.6847]
... | 0.3243 |
MP-20 | mp-23739 | SiH4 | 0.737 | data_[Si4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6490]
_cell_length_b [5.0596]
_cell_length_c [7.6935]
_cell_angle_alpha [90.0000]
_cell_... | 0.0334 |
MP-20 | mp-11820 | BaNa2 | 2.218 | data_[Ba4Na8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.3118]
_cell_length_b [7.3118]
_cell_length_c [11.8574]
_cell_angle_alpha [90.0000]
_c... | 0.1004 |
MP-20 | mp-1225050 | Er2BPt6 | 16.807 | data_[Er2B1Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
B 2.0400 0.8500 0.4100
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3012]
_cell_length_b [4.3012]
_cell_length_c [8.0954]
_ce... | 0.7609 |
MP-20 | mp-624909 | LaNb2CuBrO7 | 5.235 | data_[La1Nb2Cu1Br1O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_lengt... | 0.237 |
MP-20 | mp-1178142 | KLiSnO2 | 3.491 | data_[K4Li4Sn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8183]
_cell_length_b [3.3886... | 0.1581 |
MP-20 | mp-23719 | BeAlH5 | 1.061 | data_[Be2Al2H10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.7701]
_cell_length_b [4.3062]
_cell_length_c [6.2539]
_cel... | 0.048 |
MP-20 | mp-571499 | TaIr | 19.156 | data_[Ta6Ir6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [13.8516]
_cell_length_b [2.8805]
_cell_length_c [4.8644]
_cell_angle_alpha [90.0000]
_cell_... | 0.8673 |
MP-20 | mp-1218720 | Sr2Pr2MnCuO8 | 6.216 | data_[Sr2Pr2Mn1Cu1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
Mn 1.5500 1.4000 0.8775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_lengt... | 0.2814 |
MP-20 | mp-1217475 | TbThRe4 | 16.134 | data_[Tb2Th2Re8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Th 1.3000 1.8000 1.0800
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.4278]
_cell_length_b [5.4278]
_cell_length_c [9.1635]
_c... | 0.7305 |
MP-20 | mp-979946 | DyYCu2 | 7.492 | data_[Dy4Y4Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9491]
_cell_length_b [6.9491]
_cell_length_c [6.9491]
_cel... | 0.3392 |
MP-20 | mp-1217920 | TaTiCN | 10.044 | data_[Ta3Ti3C3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0932]
_cell_length_b [3.0932]
... | 0.4547 |
MP-20 | mp-861628 | Er2TlCd | 10.334 | data_[Er8Tl4Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4807]
_cell_length_b [7.4807]
_cell_length_c [7.4807]
_c... | 0.4679 |
MP-20 | mp-864651 | Ta2NbRu | 13.634 | data_[Ta8Nb4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4698]
_cell_length_b [6.4698]
_cell_length_c [6.4698]
_c... | 0.6173 |
MP-20 | mp-1205567 | Y2Br3 | 4.346 | data_[Y8Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2422]
_cell_length_b [3.9405]
_cell_length_c [11.0144]
_cell_angle_alpha [90.0000]
_cell_... | 0.1968 |
MP-20 | mp-1186060 | MnOs3 | 19.156 | data_[Mn2Os6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.4187]
_cell_length_b [5.4187]
_cell_length_c [4.2655]
_cell_angle_alpha [90.0000]
_ce... | 0.8673 |
MP-20 | mp-754625 | SrTaNO2 | 7.696 | data_[Sr8Ta8N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5490]
_cell_length_b [8.096... | 0.3484 |
MP-20 | mp-1003312 | KMn4O8 | 3.228 | data_[K2Mn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3628]
_cell_length_b [5.8322]
_cell_length_c [7.3902]
_cell... | 0.1461 |
MP-20 | mp-1064497 | SnS | 2.715 | data_[Sn2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1052]
_cell_length_b [4.1092]
_cell_length_c [11.0411]
_cell_angle_alpha [98.0168]
_cell_ang... | 0.1229 |
MP-20 | mp-1224447 | H2CBrCl | 1.975 | data_[H8C4Br4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [4.6813]
_cell_length_b [10.... | 0.0894 |
MP-20 | mp-19763 | EuGe3Pt | 9.105 | data_[Eu2Ge6Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.5032]
_cell_length_b [4.5032]
_cell_length_c [10.1620]
_c... | 0.4122 |
MP-20 | mp-561710 | CsSnS3 | 3.5 | data_[Cs2Sn2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8609]
_cell_length_b [7.5611]
_cell_length_c [7.7660]
_cell_... | 0.1585 |
MP-20 | mp-684609 | HCl | 1.141 | data_[H2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.2507]
_cell_length_b [5.7484]
_cell_length_c [4.3438]
_cell_angle_alpha [90.0000]
_cell_ang... | 0.0517 |
MP-20 | mp-1225662 | Er4SiNi3 | 9.034 | data_[Er4Si1Ni3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8794]
_cell_length_b [4.0167]
_cell_length_c [10.3000]
_c... | 0.409 |
MP-20 | mp-1078064 | Ca(CdAu2)2 | 11.85 | data_[Ca2Cd4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.2515]
_cell_length_b [7.2515]
_cell_length_c [5.6110]
_... | 0.5365 |
MP-20 | mp-18782 | LiFeO2 | 4.232 | data_[Li4Fe4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.1225]
_cell_length_b [4.1225]
_cell_length_c [8.7541]
_... | 0.1916 |
MP-20 | mp-12083 | CrIr3 | 18.648 | data_[Cr1Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8253]
_cell_length_b [3.8253]
_cell_length_c [3.8253]
_cell_angle_alpha [90.0000]
_cell_... | 0.8443 |
MP-20 | mp-865025 | HfTaRe2 | 17.861 | data_[Hf4Ta4Re8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ta 1.5000 1.4500 0.8200
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4805]
_cell_length_b [6.4805]
_cell_length_c [6.4805]
_c... | 0.8087 |
MP-20 | mp-865599 | Lu2RuPt | 13.932 | data_[Lu8Ru4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ru 2.2000 1.3000 0.6610
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7535]
_cell_length_b [6.7535]
_cell_length_c [6.7535]
_c... | 0.6308 |
MP-20 | mp-1094590 | Li5Mg | 0.794 | data_[Li5Mg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.1246]
_cell_length_b [3.1246]
_cell_length_c [14.5996]
_cell_angle_alpha [90.0000]
_cell... | 0.0359 |
MP-20 | mp-1222386 | LiBH4 | 0.777 | data_[Li4B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7106]
_cell_length_b [5.7106]
_cell_length_c [5.7106]
_cell... | 0.0352 |
MP-20 | mp-570459 | Te | 6.443 | data_[Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6206]
_cell_length_b [4.3129]
_cell_length_c [6.0046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7882]
_cell_angle_... | 0.2917 |
MP-20 | mp-1185174 | LaEuAu2 | 10.51 | data_[La4Eu4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Eu 1.2000 1.8500 1.1985
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5641]
_cell_length_b [7.5641]
_cell_length_c [7.5641]
_c... | 0.4758 |
MP-20 | mp-644311 | CuPt | 15.333 | data_[Cu3Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.7465]
_cell_length_b [2.7465]
_cell_length_c [12.8626]
_cell_angle_alpha [90.0000]
_cell_... | 0.6942 |
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