Material ID stringlengths 4 10 | Reduced_Formula stringlengths 1 18 | CIF stringlengths 761 5.02k |
|---|---|---|
mp-3857 | Ba3(PO4)2 | data_[Ba9P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6891]
_cell_length_b [5.6891]
_cell_length_c [21.3702]
_cell... |
mp-1018899 | PrSbPd | data_[Pr2Sb2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.6279]
_cell_length_b [4.6279]
_cell_length_c [8.1178]... |
mp-1101171 | Y2Zr2O7 | data_[Y4Zr4O14]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9786]
_cell_length_b [9.6266]
_cell_length_c [5.6281]
_cell_... |
mp-1220181 | Nd4Si5 | data_[Nd8Si10]
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
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.9483]
_cell_length_b [4.3104]
_cell_length_c [24.9951]
_cell_angle_alpha [90.0000]
_cell... |
mp-1025874 | MoS2 | data_[Mo3S6]
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
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.1903]
_cell_length_b [3.1903]
_cell_length_c [32.3185]
_cell_angle_alpha [90.0000]
_cell_a... |
mp-1227748 | BaSr3Lu2(BiO6)2 | data_[Ba1Sr3Lu2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Lu 1.2700 1.7500 1.0010
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a... |
mp-1188200 | Nd3Ni | data_[Nd12Ni4]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0831]
_cell_length_b [10.0291]
_cell_length_c [6.5575]
_cell_angle_alpha [90.0000]
_cell... |
mp-1025657 | Te4Mo2WS2 | data_[Te4Mo2W1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4171]
_cell_length_b [3.4171]... |
mp-756064 | Li4FeTe(WO6)2 | data_[Li4Fe1Te1W2O12]
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
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [... |
mp-27253 | Au2O3 | data_[Au16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.6622]
_cell_length_b [13.0453]
_cell_length_c [4.0558]
_cell_angle_alpha [90.0000]
_cell... |
mp-1078741 | Ba2CuOsO6 | data_[Ba4Cu2Os2O12]
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
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.7431]
_cell_length_b [5.74... |
mp-1249 | MgF2 | data_[Mg2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.6940]
_cell_length_b [4.6940]
_cell_length_c [3.0946]
_cell_angle_alpha [90.0000]
_cell... |
mp-1188881 | Dy2Co3Si5 | data_[Dy8Co12Si20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [9.5690]
_cell_length_b [11.1290]
_cell_length_c [5.5420]
... |
mp-550820 | SmZnPO | data_[Sm6Zn6P6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9641]
_cell_length_b [3.9641]... |
mp-1215770 | Yb(AlFe)6 | data_[Yb2Al12Fe12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.9861]
_cell_length_b [8.4961]
_cell_length_c [8.6095]
_... |
mp-1206636 | SrTl3 | data_[Sr1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0220]
_cell_length_b [5.0220]
_cell_length_c [5.0220]
_cell_angle_alpha [90.0000]
_cell_... |
mp-12024 | RbVSe2 | data_[Rb16V16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.7797]
_cell_length_b [13.9777]
_cell_length_c [25.2571]
... |
mp-15821 | LiNdGe | data_[Li3Nd3Ge3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.3138]
_cell_length_b [7.3138]
_cell_length_c [4.3771]
_c... |
mp-863722 | Pm2IrRh | data_[Pm8Ir4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0504]
_cell_length_b [7.0504]
_cell_length_c [7.0504]
_c... |
mp-1216000 | YTiFe11C | data_[Y2Ti2Fe22C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.8535]
_cell_length_b [8.5519... |
mp-133 | Sb | data_[Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.1027]
_cell_length_b [3.1027]
_cell_length_c [3.1027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
mp-980005 | AcYbRh2 | data_[Ac4Yb4Rh8]
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
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0954]
_cell_length_b [7.0954]
_cell_length_c [7.0954]
_c... |
mp-7642 | K2AgAs | data_[K8Ag4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.1302]
_cell_length_b [7.9730]
_cell_length_c [6.1337]
_cel... |
mp-23980 | Cs3H(SeO4)2 | data_[Cs6H2Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0885]
_cell_length_b [6.512... |
mp-24413 | Na2LiAlH6 | data_[Na4Li2Al2H12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1831]
_cell_length_b [5.... |
mvc-34 | MnS2 | data_[Mn16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.5823]
_cell_length_b [9.5823]
_cell_length_c [9.5823]
_cell_angle_alpha [90.0000]
_cell_... |
mp-643431 | AgH4WS4N | data_[Ag2H8W2S8N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.15... |
mp-1222004 | MgSc5Al4 | data_[Mg1Sc5Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3544]
_cell_length_b [3.3544]
_cell_length_c [17.6616]
... |
mp-865088 | MnGaIr2 | data_[Mn4Ga4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
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 [6.0915]
_cell_length_b [6.0915]
_cell_length_c [6.0915]
_c... |
mp-1019104 | CaSnHg | data_[Ca2Sn2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.9042]
_cell_length_b [4.9042]
_cell_length_c [7.8216]
_... |
mp-675510 | As4Pd5Pb | data_[As16Pd24Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.9350]
_cell_length_b [6.8161]
_cell_length_c [9.7398]
_c... |
mp-1178958 | U | data_[U8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6077]
_cell_length_b [4.8906]
_cell_length_c [5.0978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_ga... |
mp-30814 | Zr9Ni11 | data_[Zr18Ni22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.9931]
_cell_length_b [9.9931]
_cell_length_c [6.4752]
_cell_angle_alpha [90.0000]
_cell... |
mp-570469 | Pr5Tl3 | data_[Pr20Tl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [12.7109]
_cell_length_b [12.7109]
_cell_length_c [6.3647]
_cell_angle_alpha [90.0000]
_... |
mp-773511 | Co5NiO12 | data_[Co10Ni2O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.8966]
_cell_length_b [8.4926]
_cell_length_c [9.6180]
_ce... |
mp-24242 | CuHOF | data_[Cu4H4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0766]
_cell_length_b [6.4692]... |
mp-1076951 | CeNiGe | data_[Ce2Ni2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2050]
_cell_length_b [4.2050]
_cell_length_c [7.6868]... |
mp-1111664 | K2LiSbCl6 | data_[K8Li4Sb4Cl24]
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
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 [10.4412]
_cell_length_b [10... |
mp-1178337 | Fe3OF5 | data_[Fe6O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.8247]
_cell_length_b [3.1818]
_cell_length_c [10.7907]
_cell_a... |
mp-1208413 | Tb5SbPd2 | data_[Tb20Sb4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.8299]
_cell_length_b [7.8299]
_cell_length_c [13.5967]... |
mp-1228426 | Al2NiPt | data_[Al2Ni1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.9990]
_cell_length_b [2.9990]
_cell_length_c [5.9832]
_... |
mp-760773 | LiCu2F7 | data_[Li2Cu4F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2864]
_cell_length_b [6.5971]
_cell_length_c [7.2148]
_cell_... |
mp-675691 | Ni2RhS4 | data_[Ni8Rh4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.7733]
_cell_length_b [6.8285]
_cell_length_c [9.5945]
_cel... |
mp-1220916 | NaV2O4F | data_[Na2V4O8F2]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.8142]
_cell_length_b [5.0184]... |
mp-31467 | Ga3Pd7 | data_[Ga6Pd14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7715]
_cell_length_b [4.1181]
_cell_length_c [5.5395]
_cell_angle_alpha [90.0000]
_cell... |
mp-1105387 | Li2FeGeS4 | data_[Li4Fe2Ge2S8]
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
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.2835]
_cell_length_b [6.6493]... |
mp-1094240 | MgSn5 | data_[Mg1Sn5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [5.8660]
_cell_length_b [5.8660]
_cell_length_c [5.4039]
_cell_angle_alpha [90.0000]
_cell_... |
mp-758988 | Li2Cr(PO4)2 | data_[Li2Cr1P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [4.8670]
_cell_length_b [4.8670]
... |
mp-5972 | CsPd2F5 | data_[Cs4Pd8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.6978]
_cell_length_b [7.9429]
_cell_length_c [10.9994]
_ce... |
mp-1278 | Zr2Si | data_[Zr8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.6272]
_cell_length_b [6.6272]
_cell_length_c [5.3314]
_cell_angle_alpha [90.0000]
_cell... |
mp-1079172 | PbSe | data_[Pb4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.2198]
_cell_length_b [4.4565]
_cell_length_c [4.4152]
_cell_angle_alpha [90.0000]
_cell_... |
mp-7907 | Al2ZnSe4 | data_[Al4Zn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.6319]
_cell_length_b [5.6319]
_cell_length_c [10.9932]
_ce... |
mp-1216903 | TiCrS2 | data_[Ti1Cr1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.4395]
_cell_length_b [3.4395]
_cell_length_c [5.9303]
_cel... |
mp-865145 | NaTl2Bi | data_[Na4Tl8Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9261]
_cell_length_b [7.9261]
_cell_length_c [7.9261]
_c... |
mp-14434 | K3GeS3 | data_[K12Ge4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7965]
_cell_length_b [12.5772]
_cell_length_c [8.3249]
_cel... |
mp-20971 | SnPt3 | data_[Sn1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0658]
_cell_length_b [4.0658]
_cell_length_c [4.0658]
_cell_angle_alpha [90.0000]
_cell_... |
mp-1211562 | LiEu2RuO6 | data_[Li2Eu4Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Eu 1.2000 1.8500 1.1985
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3836]
_cell_length_b [5.... |
mp-1185489 | LuInPt2 | data_[Lu4In4Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
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 [6.7222]
_cell_length_b [6.7222]
_cell_length_c [6.7222]
_c... |
mp-23618 | MnNi(BiO3)2 | data_[Mn4Ni4Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5622]
_cell_length_b [5.48... |
mp-867559 | Li2VF6 | data_[Li8V4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.4304]
_cell_length_b [9.6966]
_cell_length_c [8.6152]
_cel... |
mp-1111905 | K2TlFeF6 | data_[K8Tl4Fe4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.1685]
_cell_length_b [9.168... |
mp-1205928 | K3RuF6 | data_[K6Ru2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ru 2.2000 1.3000 0.6610
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1386]
_cell_length_b [10.6351]
_cell_length_c [6.7527]
_cell... |
mp-1105706 | Tb7CoI12 | data_[Tb21Co3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.7290]
_cell_length_b [15.7290]
_cell_length_c [10.9957]
_... |
mp-756610 | Li3Mg(NiO2)4 | data_[Li9Mg3Ni12O24]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8706]
_cell_length_b [5.8... |
mp-24090 | BaH4(IO)2 | data_[Ba4H16I8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1109]
_cell_length_b [7.6599]... |
mp-1227144 | CaNdMn2O6 | data_[Ca2Nd2Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.6790]
_cell_length_b [5.... |
mp-1245562 | CdSiN2 | data_[Cd4Si4N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.8386]
_cell_length_b [4.8386]
_cell_length_c [8.2737]
_cel... |
mp-863667 | Er2TlAg | data_[Er8Tl4Ag4]
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
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3950]
_cell_length_b [7.3950]
_cell_length_c [7.3950]
_c... |
mp-1112086 | K2ScAgI6 | data_[K8Sc4Ag4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.8371]
_cell_length_b [11.8... |
mp-1215370 | Zr4CuS8 | data_[Zr16Cu4S32]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.4999]
_cell_length_b [10.4999]
_cell_length_c [10.4999]... |
mp-1207960 | Tm2MgTiO6 | data_[Tm4Mg2Ti2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2600]
_cell_length_b [5.... |
mp-1474 | Re3P4 | data_[Re6P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2751]
_cell_length_b [3.0317]
_cell_length_c [6.0834]
_cell_angle_alpha [90.0000]
_cell_an... |
mp-1184347 | EuMgTl2 | data_[Eu4Mg4Tl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5939]
_cell_length_b [7.5939]
_cell_length_c [7.5939]
_c... |
mp-8840 | Na5InO4 | data_[Na10In2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.4647]
_cell_length_b [7.7061]
_cell_length_c [5.5344]
_cel... |
mp-1225399 | Dy3NiPd2 | data_[Dy6Ni2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ni 1.9100 1.3500 0.7400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5268]
_cell_length_b [4.4926]
_cell_length_c [10.5450]
... |
mp-621351 | SmInAu | data_[Sm3In3Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.8349]
_cell_length_b [7.8349]
_cell_length_c [4.1255]
_c... |
mp-1209291 | Rb3YbV2O8 | data_[Rb3Yb1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Yb 1.1000 1.7500 1.0840
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0765]
_cell_length_b [6.0765... |
mp-754712 | NClO3 | data_[N4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.1072]
_cell_length_b [6.9965]
_cell_length_c [11.9516]... |
mp-979420 | YErIr2 | data_[Y4Er4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8434]
_cell_length_b [6.8434]
_cell_length_c [6.8434]
_cel... |
mp-2389 | NdMg2 | data_[Nd8Mg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.6809]
_cell_length_b [8.6809]
_cell_length_c [8.6809]
_cell_angle_alpha [90.0000]
_cell... |
mp-4612 | TiCo2Ge | data_[Ti4Co8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8456]
_cell_length_b [5.8456]
_cell_length_c [5.8456]
_c... |
mp-1187280 | Ta3CrSe6 | data_[Ta6Cr2Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [6.0096]
_cell_length_b [6.0096]
_cell_length_c [12.9006]... |
mp-1104209 | Nd(Ni2Sn)2 | data_[Nd4Ni16Sn8]
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 [I4/mcm]
_cell_length_a [7.7466]
_cell_length_b [7.7466]
_cell_length_c [7.9739]
... |
mp-1220945 | NaPr2Se3 | data_[Na2Pr4Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2558]
_cell_length_b [6.0374]
_cell_length_c [12.8810]
_c... |
mp-5400 | Th(CrSi)2 | data_[Th2Cr4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0044]
_cell_length_b [4.0044]
_cell_length_c [10.5764]
... |
mp-981530 | YbPrPd2 | data_[Yb4Pr4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Pr 1.1300 1.8500 1.0600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1503]
_cell_length_b [7.1503]
_cell_length_c [7.1503]
_c... |
mp-1189116 | Lu3Co | data_[Lu12Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8242]
_cell_length_b [9.1081]
_cell_length_c [6.1208]
_cell_angle_alpha [90.0000]
_cell_... |
mp-1094855 | La3Mg | data_[La3Mg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.1167]
_cell_length_b [5.1167]
_cell_length_c [5.1167]
_cell_angle_alpha [90.0000]
_cell_... |
mp-863726 | Pm2PdRh | data_[Pm8Pd4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Pd 2.2000 1.4000 0.8462
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1254]
_cell_length_b [7.1254]
_cell_length_c [7.1254]
_c... |
mp-1224843 | GaMo4(SeS)4 | data_[Ga4Mo16Se16S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.1723]
_cell_length_b [... |
mp-1077790 | NbFe2 | data_[Nb8Fe16]
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
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.8237]
_cell_length_b [6.8237]
_cell_length_c [6.8237]
_cell_angle_alpha [90.0000]
_cell... |
mp-1079245 | SmPdPb | data_[Sm3Pd3Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.9256]
_cell_length_b [7.9256]
_cell_length_c [3.9798]
_c... |
mp-754058 | Ce3Th2O9 | data_[Ce6Th4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.1516]
_cell_length_b [3.9272]
_cell_length_c [9.6883]
_cell... |
mp-755315 | BaTl2O4 | data_[Ba4Tl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5919]
_cell_length_b [11.5616]
_cell_length_c [11.0559]
_c... |
mp-1114500 | Rb3LuCl6 | data_[Rb12Lu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Lu 1.2700 1.7500 1.0010
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3842]
_cell_length_b [11.3842]
_cell_length_c [11.384... |
mp-1216451 | V6GaSn | data_[V6Ga1Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [4.8829]
_cell_length_b [4.8829]
_cell_length_c [4.8829]
_cell... |
mp-13992 | Cs2Pt3S4 | data_[Cs8Pt12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.5402]
_cell_length_b [11.0867]
_cell_length_c [14.2380]
_... |
mp-998174 | RbPdBr3 | data_[Rb1Pd2Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2891]
_cell_length_b [5.2962]
_cell_length_c [5.2922]
_cell... |
mp-1216672 | TiZnNi2 | data_[Ti1Zn1Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0125]
_cell_length_b [3.0125]
_cell_length_c [5.6299]
_... |
mp-561033 | CsCu5S3 | data_[Cs2Cu10S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [9.6071]
_cell_length_b [3.9150]
_cell_length_c [9.0149]
_cel... |
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