Database stringclasses 1
value | Reduced Formula stringlengths 1 25 | CIF stringlengths 762 8.74k | Bandgap (eV) stringlengths 3 6 | Energy Above Hull (eV) stringlengths 3 5 | norm_Bandgap (eV) stringlengths 3 6 | norm_Energy Above Hull (eV) stringlengths 3 6 |
|---|---|---|---|---|---|---|
MP | LiBi(BO3)2 | data_[Li2Bi2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6209]
_cell_length_b [5.98... | 1.029 | 0.073 | 0.3201 | 0.0729 |
MP | AlGa3N4 | data_[Al1Ga3N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.1914]
_cell_length_b [3.1931]
_cell_length_c [5.5289]
_cell_a... | 2.239 | 0.003 | 0.4804 | 0.0058 |
MP | Rb5HfFe(MoO4)6 | data_[Rb10Hf2Fe2Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hf 1.3000 1.5500 0.8500
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_leng... | 3.228 | 0.038 | 0.5657 | 0.0438 |
MP | K5BaTaP4 | data_[K20Ba4Ta4P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.1900]
_cell_length_b [17.835... | 1.268 | 0.0 | 0.3598 | 0.0 |
MP | BaPr2ZnS5 | data_[Ba4Pr8Zn4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.9606]
_cell_length_b [7.... | 1.172 | 0.001 | 0.3445 | 0.0024 |
MP | K3ZnNCl4O3 | data_[K12Zn4N4Cl16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
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 [Pnma]
_cell_length_a... | 3.332 | 0.0 | 0.5733 | 0.0 |
MP | Li2Ni(CO3)2 | data_[Li16Ni8C16O48]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.7515]
_cell_length_b [16.... | 2.946 | 0.077 | 0.5439 | 0.076 |
MP | EuZr3F15 | data_[Eu4Zr12F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2814]
_cell_length_b [8.2844]
_cell_length_c [16.5733]
_ce... | 0.015 | 0.002 | 0.0146 | 0.0042 |
MP | LiMgSb | data_[Li4Mg4Sb4]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6567]
_cell_length_b [6.6567]
_cell_length_c [6.6567]
_c... | 1.133 | 0.181 | 0.3381 | 0.145 |
MP | LiNd9Mo16O35 | data_[Li2Nd18Mo32O70]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3387]
_cell_length_b [8... | 0.908 | 0.292 | 0.2976 | 0.2048 |
MP | TlBiS2 | data_[Tl3Bi3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1499]
_cell_length_b [4.1499]
_cell_length_c [22.3829]
_cel... | 0.495 | 0.0 | 0.2037 | 0.0 |
MP | TiVO4 | data_[Ti2V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3964]
_cell_length_b [3.8717]
_cell_length_c [3.7255]
_cell_an... | 1.559 | 0.05 | 0.4016 | 0.0544 |
MP | Na4SrU3O12 | data_[Na8Sr2U6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.6909]
_cell_length_b [8.690... | 2.082 | 0.09 | 0.4641 | 0.0857 |
MP | Li2V3CrO8 | data_[Li2V3Cr1O8]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8962]
_cell_length_b [5.9642]
... | 0.671 | 0.084 | 0.2477 | 0.0813 |
MP | Ni3P4(NO8)2 | data_[Ni6P8N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4986]
_cell_length_b [7.8913... | 0.579 | 0.328 | 0.2256 | 0.2222 |
MP | LiSbP2O7 | data_[Li2Sb2P4O14]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8039]
_cell_length_b [6.8175]... | 3.434 | 0.036 | 0.5806 | 0.042 |
MP | CaH2(CO2)2 | data_[Ca4H8C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [6.8838]
_cell_length_b [6.88... | 4.661 | 0.134 | 0.6556 | 0.1159 |
MP | NaLiB2(H5N)2 | data_[Na4Li4B8H40N8]
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
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a... | 3.908 | 0.103 | 0.612 | 0.095 |
MP | Rb3NdF6 | data_[Rb6Nd2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.4714]
_cell_length_b [7.4714]
_cell_length_c [9.7278]
_c... | 4.527 | 0.089 | 0.6483 | 0.0849 |
MP | SmPO4 | data_[Sm4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4016]
_cell_length_b [6.9648]
_cell_length_c [8.1156]
_cel... | 5.844 | 0.002 | 0.7124 | 0.0042 |
MP | Tm2MgSe4 | data_[Tm16Mg8Se32]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.1227]
_cell_length_b [7.8217]
_cell_length_c [13.387... | 1.178 | 0.046 | 0.3455 | 0.0509 |
MP | Na3Y(Si2O5)3 | data_[Na12Y4Si24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7089]
_cell_length_b [8.5... | 4.609 | 0.0 | 0.6528 | 0.0 |
MP | LiV2(SiO4)2 | data_[Li2V4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.8713]
_cell_length_b [10.112... | 0.823 | 0.084 | 0.2807 | 0.0813 |
MP | Li7VN4 | data_[Li14V2N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [6.7783]
_cell_length_b [6.7783]
_cell_length_c [4.8946]
_c... | 2.187 | 0.007 | 0.4751 | 0.0115 |
MP | TlPPbS4 | data_[Tl4P4Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.5231]
_cell_length_b [6.664... | 2.08 | 0.0 | 0.4639 | 0.0 |
MP | LiFeF3 | data_[Li4Fe4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2722]
_cell_length_b [5.3678]
_cell_length_c [10.0551]
_cell... | 3.453 | 0.052 | 0.5819 | 0.056 |
MP | Li2Mn2(SO4)3 | data_[Li8Mn8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.6058]
_cell_length_b [8.77... | 4.675 | 0.005 | 0.6563 | 0.0088 |
MP | RhN5O7 | data_[Rh4N20O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4840]
_cell_length_b [9.2861]
_cell_length_c [14.3321]
_c... | 0.6 | 0.774 | 0.2308 | 0.3901 |
MP | Cs2TlGaCl6 | data_[Cs8Tl4Ga4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9653]
_cell_length_b [... | 2.66 | 0.056 | 0.5199 | 0.0594 |
MP | Ba2Zn3(PO3)10 | data_[Ba4Zn6P20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [P2/c]
_cell_length_a [10.8961]
_cell_length_b [5.43... | 4.945 | 0.006 | 0.6704 | 0.0101 |
MP | Ba2YBr7 | data_[Ba8Y4Br28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5935]
_cell_length_b [8.6671]
_cell_length_c [11.3633]
_c... | 3.24 | 0.088 | 0.5666 | 0.0842 |
MP | BeAsRu2 | data_[Be2As2Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1759]
_cell_length_b [9.9898]
_cell_length_c [14.0617]
_c... | 0.143 | 3.155 | 0.0844 | 0.8081 |
MP | MnVCuO4 | data_[Mn4V4Cu4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9245]
_cell_length_b [8.8752... | 1.116 | 0.034 | 0.3352 | 0.0402 |
MP | Li7SbO6 | data_[Li7Sb1O6]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4229]
_cell_length_b [5.4726]
_cell_length_c [5.8968]
_cell_a... | 3.522 | 0.009 | 0.5867 | 0.014 |
MP | Li4FeSi2O7 | data_[Li8Fe2Si4O14]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.6196]
_cell_length_b [4.5569... | 3.552 | 0.019 | 0.5888 | 0.0254 |
MP | Mg(IO3)2 | data_[Mg4I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.3903]
_cell_length_b [5.7045]
_cell_length_c [17.2638]... | 3.106 | 0.044 | 0.5565 | 0.0492 |
MP | In2Sn2O7 | data_[In16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.3858]
_cell_length_b [10.3858]
_cell_length_c [10.3858... | 0.282 | 0.093 | 0.1386 | 0.0879 |
MP | Dy2Zr2O7 | data_[Dy8Zr8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [7.3219]
_cell_length_b [7.3219]
_cell_length_c [12.6268]... | 4.021 | 0.078 | 0.619 | 0.0768 |
MP | NaSbF4 | data_[Na4Sb4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1620]
_cell_length_b [5.7078]
_cell_length_c [8.6354]
_c... | 4.313 | 0.0 | 0.6363 | 0.0 |
MP | PtCl2 | data_[Pt2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.3844]
_cell_length_b [11.3868]
_cell_length_c [3.4513]
_cell_angle_alpha [90.0000]
_cell_... | 1.136 | 0.046 | 0.3386 | 0.0509 |
MP | CaSmMnSnO6 | data_[Ca2Sm2Mn2Sn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sm 1.1700 1.8500 1.2290
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a... | 1.246 | 0.051 | 0.3564 | 0.0552 |
MP | Sn(CO2)2 | data_[Sn4C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5613]
_cell_length_b [5.7992]
_cell_length_c [8.5011]
_cell... | 2.621 | 0.083 | 0.5165 | 0.0805 |
MP | Hg3(TeCl)2 | data_[Hg12Te8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [9.6567]
_cell_length_b [9.6567]
_cell_length_c [9.6567]
_... | 1.913 | 0.0 | 0.4454 | 0.0 |
MP | K3Ge17 | data_[K24Ge136]
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
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [15.9963]
_cell_length_b [15.9963]
_cell_length_c [15.9963]
_cell_angle_alpha [90.0000]
_c... | 0.059 | 0.0 | 0.0429 | 0.0 |
MP | Li3ZnPCO7 | data_[Li6Zn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a... | 4.543 | 0.053 | 0.6492 | 0.0569 |
MP | CsAg5Te3 | data_[Cs4Ag20Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [14.9188]
_cell_length_b [14.9188]
_cell_length_c [4.6... | 0.02 | 0.0 | 0.0183 | 0.0 |
MP | Ag2PO3F | data_[Ag16P8O24F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4438]
_cell_length_b [5.6509]... | 1.08 | 0.005 | 0.329 | 0.0088 |
MP | Li3Co2SnO6 | data_[Li6Co4Sn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
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 [13.0589]
_cell_length_b [3.0... | 0.032 | 0.077 | 0.0266 | 0.076 |
MP | K3NaP4(H2O7)2 | data_[K12Na4P16H16O56]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [1... | 5.293 | 0.004 | 0.6874 | 0.0073 |
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