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-974430 | Re3Ir | 20.871 | data_[Re6Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9038]
_cell_length_b [3.9038]
_cell_length_c [7.8399]
_cell_angle_alpha [90.0000]
_cell... | 0.9449 |
MP-20 | mp-973890 | HoHfRu2 | 12.479 | data_[Ho4Hf4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Hf 1.3000 1.5500 0.8500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6220]
_cell_length_b [6.6220]
_cell_length_c [6.6220]
_c... | 0.565 |
MP-20 | mp-8850 | Dy2S3 | 6.474 | data_[Dy8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3110]
_cell_length_b [3.8888]
_cell_length_c [15.1996]
_cell_angle_alpha [90.0000]
_cell_a... | 0.2931 |
MP-20 | mp-1223522 | KFeSeS | 3.223 | data_[K4Fe4Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.1825]
_cell_length_b [11.6957]
... | 0.1459 |
MP-20 | mp-1186055 | Na | 1.012 | data_[Na20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [9.1028]
_cell_length_b [9.1028]
_cell_length_c [9.1028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_ang... | 0.0458 |
MP-20 | mp-866127 | LuTaOs2 | 17.78 | data_[Lu4Ta4Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ta 1.5000 1.4500 0.8200
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5037]
_cell_length_b [6.5037]
_cell_length_c [6.5037]
_c... | 0.805 |
MP-20 | mp-867882 | SmCdAu2 | 12.256 | data_[Sm4Cd4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0866]
_cell_length_b [7.0866]
_cell_length_c [7.0866]
_c... | 0.5549 |
MP-20 | mp-864932 | Mg2AgPt | 8.536 | data_[Mg8Ag4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4917]
_cell_length_b [6.4917]
_cell_length_c [6.4917]
_c... | 0.3865 |
MP-20 | mp-1187370 | TbPmIr2 | 13.474 | data_[Tb4Pm4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pm 1.1300 1.8500 1.1100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9749]
_cell_length_b [6.9749]
_cell_length_c [6.9749]
_c... | 0.61 |
MP-20 | mp-570637 | U3Si | 16.0 | data_[U3Si1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2548]
_cell_length_b [4.2548]
_cell_length_c [4.2548]
_cell_angle_alpha [90.0000]
_cell_an... | 0.7244 |
MP-20 | mp-292 | V3As | 7.121 | data_[V6As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.7358]
_cell_length_b [4.7358]
_cell_length_c [4.7358]
_cell_angle_alpha [90.0000]
_cell_an... | 0.3224 |
MP-20 | mp-20516 | InPt3 | 17.445 | data_[In1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0542]
_cell_length_b [4.0542]
_cell_length_c [4.0542]
_cell_angle_alpha [90.0000]
_cell_... | 0.7898 |
MP-20 | mp-1027 | HfRh3 | 13.104 | data_[Hf1Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9523]
_cell_length_b [3.9523]
_cell_length_c [3.9523]
_cell_angle_alpha [90.0000]
_cell_... | 0.5933 |
MP-20 | mp-1187679 | TmInPt2 | 14.589 | data_[Tm4In4Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7447]
_cell_length_b [6.7447]
_cell_length_c [6.7447]
_c... | 0.6605 |
MP-20 | mp-1186792 | PuHg3 | 14.056 | data_[Pu4Hg12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3661]
_cell_length_b [7.3661]
_cell_length_c [7.3661]
_cell_angle_alpha [90.0000]
_cell... | 0.6364 |
MP-20 | mp-1225424 | Dy4CrS7 | 5.923 | data_[Dy8Cr2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.4784]
_cell_length_b [3.8108]
_cell_length_c [11.3407]
_cel... | 0.2682 |
MP-20 | mp-632 | TmCo2 | 10.623 | data_[Tm8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1050]
_cell_length_b [7.1050]
_cell_length_c [7.1050]
_cell_angle_alpha [90.0000]
_cell... | 0.481 |
MP-20 | mp-755523 | TaS2 | 6.455 | data_[Ta6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3729]
_cell_length_b [3.3729]
_cell_length_c [38.3930]
_cell_angle_alpha [90.0000]
_cell_a... | 0.2923 |
MP-20 | mp-13381 | CeZnPd | 8.407 | data_[Ce4Zn4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8854]
_cell_length_b [4.4443]
_cell_length_c [8.0538]
_ce... | 0.3806 |
MP-20 | mp-1224456 | HfInPt2 | 15.136 | data_[Hf1In1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3703]
_cell_length_b [3.3703]
_cell_length_c [6.6009]
_... | 0.6853 |
MP-20 | mp-567339 | PrOs2 | 14.978 | data_[Pr4Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.3954]
_cell_length_b [5.3954]
_cell_length_c [9.1710]
_cell_angle_alpha [90.0000]
_ce... | 0.6781 |
MP-20 | mp-14651 | Zr2AgPdF11 | 4.128 | data_[Zr4Ag2Pd2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5676]
_cell_length_b [7.10... | 0.1869 |
MP-20 | mp-27848 | TiIN | 4.637 | data_[Ti2I2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.5413]
_cell_length_b [3.9766]
_cell_length_c [9.6000]
_cell_a... | 0.2099 |
MP-20 | mp-981935 | Li5Mg | 0.814 | data_[Li15Mg3]
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 [R32]
_cell_length_a [5.2724]
_cell_length_b [5.2724]
_cell_length_c [14.9972]
_cell_angle_alpha [90.0000]
_cell_... | 0.0369 |
MP-20 | mp-554702 | NaZr2NiF11 | 3.558 | data_[Na2Zr4Ni2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2074]
_cell_length_b [6.78... | 0.1611 |
MP-20 | mp-1220038 | OsPt3 | 20.987 | data_[Os3Pt9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.7940]
_cell_length_b [2.7940]
_cell_length_c [27.2280]
_cell_angle_alpha [90.0000]
_cell_... | 0.9502 |
MP-20 | mp-10059 | ZrCo3B2 | 7.71 | data_[Zr1Co3B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.8742]
_cell_length_b [4.8742]
_cell_length_c [3.0321]
_ce... | 0.3491 |
MP-20 | mp-1217065 | Ti8Cu3Ni | 5.758 | data_[Ti8Cu3Ni1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.9425]
_cell_length_b [2.9425]
_cell_length_c [21.0611]
... | 0.2607 |
MP-20 | mp-16315 | GePt3 | 17.353 | data_[Ge4Pt12]
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 [I4/mcm]
_cell_length_a [5.5976]
_cell_length_b [5.5976]
_cell_length_c [8.0371]
_cell_angle_alpha [90.0000]
_cel... | 0.7857 |
MP-20 | mp-1212275 | Ho5CuPb3 | 10.328 | data_[Ho10Cu2Pb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.1260]
_cell_length_b [9.1260]
_cell_length_c [6.7311... | 0.4676 |
MP-20 | mp-1224978 | FeCo3S8 | 4.916 | data_[Fe3Co9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.7601]
_cell_length_b [7.7601]
_cell_length_c [9.5051]
_cell... | 0.2226 |
MP-20 | mp-1190085 | ZrB4Ir3 | 13.199 | data_[Zr2B8Ir6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.6430]
_cell_length_b [7.6430]
_cell_length_c [3.5370]
_ce... | 0.5976 |
MP-20 | mp-28607 | UReB3 | 13.281 | data_[U2Re2B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Re 1.9000 1.3500 0.7125
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.0736]
_cell_length_b [5.0736]
_cell_length_c [5.1226]
_ce... | 0.6013 |
MP-20 | mp-1209833 | NdCdAu | 10.157 | data_[Nd3Cd3Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.0160]
_cell_length_b [8.0160]
_cell_length_c [3.9982]
_c... | 0.4599 |
MP-20 | mp-1225600 | ErGePd | 9.751 | data_[Er4Ge4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ge 2.0100 1.2500 0.7700
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4206]
_cell_length_b [4.3728]
_cell_length_c [6.9664]
_c... | 0.4415 |
MP-20 | mp-1217409 | TcIr | 16.668 | data_[Tc1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.7596]
_cell_length_b [2.7596]
_cell_length_c [4.3839]
_cell_angle_alpha [90.0000]
_cell_... | 0.7547 |
MP-20 | mp-1696 | CdPd | 10.308 | data_[Cd1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0607]
_cell_length_b [3.0607]
_cell_length_c [3.7632]
_cell_angle_alpha [90.0000]
_cell... | 0.4667 |
MP-20 | mp-1185493 | LuHfIr2 | 16.785 | data_[Lu4Hf4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Hf 1.3000 1.5500 0.8500
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6342]
_cell_length_b [6.6342]
_cell_length_c [6.6342]
_c... | 0.7599 |
MP-20 | mp-1216296 | VPd4 | 10.55 | data_[V3Pd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.7733]
_cell_length_b [2.7733]
_cell_length_c [33.7885]
_cell_angle_alpha [90.0000]
_cell_a... | 0.4777 |
MP-20 | mp-1087487 | Hf6Ga2Fe | 12.119 | data_[Hf6Ga2Fe1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.8008]
_cell_length_b [7.8008]
_cell_length_c [3.2923]
_c... | 0.5487 |
MP-20 | mp-1105856 | NpPt3 | 19.052 | data_[Np4Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7994]
_cell_length_b [5.7994]
_cell_length_c [9.8418]
_cell_angle_alpha [90.0000]
_c... | 0.8626 |
MP-20 | mp-20289 | NaInS2 | 3.881 | data_[Na3In3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8581]
_cell_length_b [3.8581]
_cell_length_c [20.1058]
_cel... | 0.1757 |
MP-20 | mp-569264 | NdIr5 | 17.042 | data_[Nd1Ir5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.3599]
_cell_length_b [5.3599]
_cell_length_c [4.3289]
_cell_angle_alpha [90.0000]
_cell... | 0.7716 |
MP-20 | mp-1211094 | LiCaVF6 | 3.027 | data_[Li2Ca2V2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.2090]
_cell_length_b [5.209... | 0.137 |
MP-20 | mp-1225143 | Gd(SiNi5)2 | 8.604 | data_[Gd2Si4Ni20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7387]
_cell_length_b [7.9453]
_cell_length_c [8.2050]
_c... | 0.3896 |
MP-20 | mp-1232294 | Pm2MgS4 | 3.93 | data_[Pm16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.4373]
_cell_length_b [11.4373]
_cell_length_c [11.4373]... | 0.1779 |
MP-20 | mp-13483 | PrBPt4 | 15.21 | data_[Pr2B2Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
B 2.0400 0.8500 0.4100
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5210]
_cell_length_b [5.5210]
_cell_length_c [7.7097]
_ce... | 0.6886 |
MP-20 | mp-613989 | Pu | 22.087 | data_[Pu16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0133]
_cell_length_b [4.5549]
_cell_length_c [10.9523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9295]
_cell_a... | 1.0 |
MP-20 | mp-1186469 | PrPbAu2 | 12.588 | data_[Pr4Pb4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3158]
_cell_length_b [7.3158]
_cell_length_c [7.3158]
_c... | 0.5699 |
MP-20 | mp-571414 | KNa(BH4)2 | 1.09 | data_[K1Na1B2H8]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7035]
_cell_length_b [4.7035]
_... | 0.0494 |
MP-20 | mp-558183 | MoS2N2Cl5 | 2.209 | data_[Mo2S4N4Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3477]
_cell_length_b [7.6834]... | 0.1 |
MP-20 | mp-979899 | Sm3Ho | 7.677 | data_[Sm6Ho2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.2913]
_cell_length_b [7.2913]
_cell_length_c [5.7883]
_cell_angle_alpha [90.0000]
_ce... | 0.3476 |
MP-20 | mp-30745 | Ir3W | 21.33 | data_[Ir6W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5525]
_cell_length_b [5.5525]
_cell_length_c [4.4347]
_cell_angle_alpha [90.0000]
_cell... | 0.9657 |
MP-20 | mp-1263 | URu3 | 14.031 | data_[U1Ru3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0011]
_cell_length_b [4.0011]
_cell_length_c [4.0011]
_cell_angle_alpha [90.0000]
_cell_an... | 0.6353 |
MP-20 | mp-972825 | SiH8 | 0.507 | data_[Si2H16]
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 [I-4m2]
_cell_length_a [5.5589]
_cell_length_b [5.5589]
_cell_length_c [7.6635]
_cell_angle_alpha [90.0000]
_cell_a... | 0.023 |
MP-20 | mp-1025356 | ZnAsPt5 | 16.398 | data_[Zn1As1Pt5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9707]
_cell_length_b [3.9707]
_cell_length_c [7.1659]
_... | 0.7424 |
MP-20 | mp-510439 | In2Pt3 | 13.943 | data_[In8Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6650]
_cell_length_b [5.6650]
_cell_length_c [13.9671]
_cell_angle_alpha [90.0000]
_... | 0.6313 |
MP-20 | mp-1072537 | CeSiNi4 | 8.106 | data_[Ce2Si2Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.0447]
_cell_length_b [8.1564]
_cell_length_c [4.0125]
_ce... | 0.367 |
MP-20 | mp-2689 | ThFe5 | 9.427 | data_[Th1Fe5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0711]
_cell_length_b [5.0711]
_cell_length_c [4.0440]
_cell_angle_alpha [90.0000]
_cell... | 0.4268 |
MP-20 | mp-865275 | TmZrOs2 | 14.503 | data_[Tm4Zr4Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Zr 1.3300 1.5500 0.8600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6449]
_cell_length_b [6.6449]
_cell_length_c [6.6449]
_c... | 0.6566 |
MP-20 | mp-22014 | Sc2SiB2Ir5 | 13.642 | data_[Sc4Si2B4Ir10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.2469]
_cell_length_b [9.... | 0.6176 |
MP-20 | mp-1223510 | KBiPb | 6.42 | data_[K4Bi4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [6.5999]
_cell_length_b [7.0433]
_cell_length_c [10.1334]
_cel... | 0.2907 |
MP-20 | mp-1029069 | MoW(SeS)2 | 4.928 | data_[Mo2W2Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2540]
_cell_length_b [3.2540]... | 0.2231 |
MP-20 | mp-3810 | Hg(AsO3)2 | 6.814 | data_[Hg1As2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [4.9560]
_cell_length_b [4.9560]
_cell_length_c [5.1142]
_cel... | 0.3085 |
MP-20 | mp-510548 | Y4Ga12Pt | 7.082 | data_[Y8Ga24Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.6651]
_cell_length_b [8.6651]
_cell_length_c [8.6651]
_ce... | 0.3206 |
MP-20 | mp-1246349 | MgVCr3S8 | 3.289 | data_[Mg3V3Cr9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.0992]
_cell_length_b [7.0992]... | 0.1489 |
MP-20 | mp-1217816 | TaVH4 | 9.227 | data_[Ta3V3H12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.1103]
_cell_length_b [3.1103]
_cell_length_c [15.2026]
_cell... | 0.4178 |
MP-20 | mp-977356 | ZnGaIr2 | 15.337 | data_[Zn4Ga4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0823]
_cell_length_b [6.0823]
_cell_length_c [6.0823]
_c... | 0.6944 |
MP-20 | mp-1222381 | Mn4In4(SeS)5 | 4.576 | data_[Mn8In8Se10S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [33.2692]
_cell_length_b [3.97... | 0.2072 |
MP-20 | mp-1620 | Si2W | 9.69 | data_[Si4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.2336]
_cell_length_b [3.2336]
_cell_length_c [7.8675]
_cell_angle_alpha [90.0000]
_cell_a... | 0.4387 |
MP-20 | mp-1183704 | CoRh3 | 11.426 | data_[Co1Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7664]
_cell_length_b [3.7664]
_cell_length_c [3.7664]
_cell_angle_alpha [90.0000]
_cell_... | 0.5173 |
MP-20 | mp-983559 | CePmZn2 | 7.083 | data_[Ce4Pm4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Pm 1.1300 1.8500 1.1100
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3065]
_cell_length_b [7.3065]
_cell_length_c [7.3065]
_c... | 0.3207 |
MP-20 | mp-1214679 | Ba2CaNbO6 | 5.224 | data_[Ba8Ca4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6194]
_cell_length_b [8.6... | 0.2365 |
MP-20 | mp-30787 | MoRh3 | 11.605 | data_[Mo2Rh6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5212]
_cell_length_b [5.5212]
_cell_length_c [4.3865]
_cell_angle_alpha [90.0000]
_ce... | 0.5254 |
MP-20 | mp-989602 | LaReN3 | 9.744 | data_[La1Re1N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9699]
_cell_length_b [3.9699]
_cell_length_c [3.9699]
_cel... | 0.4412 |
MP-20 | mp-7372 | ZnAs | 5.768 | data_[Zn8As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.7496]
_cell_length_b [7.3392]
_cell_length_c [7.6592]
_cell_angle_alpha [90.0000]
_cell_a... | 0.2611 |
MP-20 | mp-1025411 | CeSi2Rh | 6.749 | data_[Ce4Si8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2016]
_cell_length_b [16.8513]
_cell_length_c [4.1591]
_c... | 0.3056 |
MP-20 | mp-1183462 | CaAu3 | 12.49 | data_[Ca4Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9490]
_cell_length_b [6.9490]
_cell_length_c [6.9490]
_cell_angle_alpha [90.0000]
_cell... | 0.5655 |
MP-20 | mp-1066078 | BiPt | 14.219 | data_[Bi2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4151]
_cell_length_b [4.4151]
_cell_length_c [5.5904]
_cell_angle_alpha [90.0000]
_ce... | 0.6438 |
MP-20 | mp-865130 | Hf2MoRh | 13.096 | data_[Hf8Mo4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5569]
_cell_length_b [6.5569]
_cell_length_c [6.5569]
_c... | 0.5929 |
MP-20 | mp-1189329 | Y3Co | 5.124 | data_[Y12Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.3383]
_cell_length_b [9.4963]
_cell_length_c [7.0127]
_cell_angle_alpha [90.0000]
_cell_an... | 0.232 |
MP-20 | mp-1025374 | ReF6 | 3.725 | data_[Re2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [6.4443]
_cell_length_b [6.4443]
_cell_length_c [6.4443]
_cell_angle_alpha [90.0000]
_cell_a... | 0.1687 |
MP-20 | mp-1187351 | TbHoIr2 | 14.58 | data_[Tb4Ho4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
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 [6.8590]
_cell_length_b [6.8590]
_cell_length_c [6.8590]
_c... | 0.6601 |
MP-20 | mp-20490 | NdNiSn | 8.092 | data_[Nd4Ni4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4509]
_cell_length_b [4.6015]
_cell_length_c [7.7002]
_ce... | 0.3664 |
MP-20 | mp-14637 | Cs2NbAgSe4 | 4.326 | data_[Cs16Nb8Ag8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.1779]
_cell_length_b [1... | 0.1959 |
MP-20 | mp-1018074 | GaFeNi2 | 8.489 | data_[Ga4Fe4Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7498]
_cell_length_b [5.7498]
_cell_length_c [5.7498]
_c... | 0.3843 |
MP-20 | mp-977357 | Ta2ReRu | 16.596 | data_[Ta8Re4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Re 1.9000 1.3500 0.7125
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3810]
_cell_length_b [6.3810]
_cell_length_c [6.3810]
_c... | 0.7514 |
MP-20 | mp-1187015 | Sm2HgPb | 10.319 | data_[Sm8Hg4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6973]
_cell_length_b [7.6973]
_cell_length_c [7.6973]
_c... | 0.4672 |
MP-20 | mp-1215223 | ZrNbB2 | 6.8 | data_[Zr2Nb2B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Nb 1.6000 1.4500 0.8200
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.1930]
_cell_length_b [3.4269]
_cell_length_c [9.1839]
_cell... | 0.3079 |
MP-20 | mp-1096842 | Ba3SnS5 | 4.3 | data_[Ba12Sn4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.5666]
_cell_length_b [8.5666]
_cell_length_c [14.5459]
... | 0.1947 |
MP-20 | mp-49 | Os | 22.004 | data_[Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.7585]
_cell_length_b [2.7585]
_cell_length_c [4.3568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... | 0.9962 |
MP-20 | mp-1079585 | Nb2N | 8.023 | data_[Nb6N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.3504]
_cell_length_b [5.3504]
_cell_length_c [5.0046]
_cell_angle_alpha [90.0000]
_cell_an... | 0.3632 |
MP-20 | mp-2475 | SmAg | 8.339 | data_[Sm1Ag1]
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 [Pm-3m]
_cell_length_a [3.7186]
_cell_length_b [3.7186]
_cell_length_c [3.7186]
_cell_angle_alpha [90.0000]
_cell_... | 0.3776 |
MP-20 | mp-4198 | Ag3PO4 | 6.077 | data_[Ag6P2O8]
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 [P-43n]
_cell_length_a [6.1159]
_cell_length_b [6.1159]
_cell_length_c [6.1159]
_cell_... | 0.2751 |
MP-20 | mp-21378 | HoMnGe | 8.53 | data_[Ho4Mn4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mn 1.5500 1.4000 0.8775
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0427]
_cell_length_b [4.0948]
_cell_length_c [7.8982]
_ce... | 0.3862 |
MP-20 | mp-30417 | SmAu3 | 14.51 | data_[Sm2Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.1159]
_cell_length_b [6.3764]
_cell_length_c [5.2011]
_cell_angle_alpha [90.0000]
_cell_a... | 0.6569 |
MP-20 | mp-1218083 | Ta6TeSe2 | 11.893 | data_[Ta24Te4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5069]
_cell_length_b [4.8106]
_cell_length_c [10.9744]
... | 0.5385 |
MP-20 | mp-1220374 | NbVCr | 7.385 | data_[Nb4V4Cr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.9512]
_cell_length_b [5.0469]
_cell_length_c [7.0489]
_cell... | 0.3344 |
MP-20 | mp-974757 | KBeH3 | 1.035 | data_[K4Be4H12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8613]
_cell_length_b [5.4974]
_cell_length_c [9.0442]
_cel... | 0.0469 |
MP-20 | mp-1223914 | Ho4ZrAl15 | 5.136 | data_[Ho4Zr1Al15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2078]
_cell_length_b [4.2078]
_cell_length_c [21.1019]... | 0.2325 |
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