Material_ID stringlengths 11 34 | Reduced_Formula stringlengths 1 24 | CIF stringlengths 757 6.45k |
|---|---|---|
sample_14569_Ba3InSn2Te8 | Ba3In(SnTe4)2 | data_[Ba3In1Sn2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.0102]
_cell_length_b [8.310... |
sample_14235_CoO4V2 | V2CoO4 | data_[V4Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.8499]
_cell_length_b [8.2116]
_cell_length_c [3.0259]
_cell_a... |
sample_16319_Au2BaP2 | Ba(PAu)2 | data_[Ba2P4Au4]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5343]
_cell_length_b [4.5343]
_cell_length_c [10.3740]
_c... |
sample_8922_Al5Dy3GaRh4 | Dy3Al5GaRh4 | data_[Dy6Al10Ga2Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.6759]
_cell_length_b [4.0... |
sample_3218_Al9Ce5Ni5 | Ce5Al9Ni5 | data_[Ce5Al9Ni5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.6933]
_cell_length_b [4.0974]
_cell_length_c [11.6208]
_cel... |
Generated_11274 | SrSnPd4 | data_[Sr1Sn1Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5151]
_cell_length_b [4.5151]
_cell_length_c [4.3912]
_... |
sample_17688_Ge5MgO12Ti2 | MgTi2Ge5O12 | data_[Mg1Ti2Ge5O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3237]
_cell_length_b [6.6224... |
Generated_2403 | La2CrTe4 | data_[La4Cr2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.3883]
_cell_length_b [4.3486]
_cell_length_c [23.3824]
_c... |
Generated_17672 | LaGa2Rh | data_[La4Ga8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3491]
_cell_length_b [10.8790]
_cell_length_c [7.5919]
_c... |
Generated_5264 | Sr2MgP4 | data_[Sr2Mg1P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1239]
_cell_length_b [4.1239]
_cell_length_c [9.5701]
_cel... |
sample_7806_Br2CsOSr | CsSrBr2O | data_[Cs1Sr1Br2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.2367]
_cell_length_b [6.2... |
sample_11682_Ba3Ga4Pt4Si | Ba3Ga4SiPt4 | data_[Ba3Ga4Si1Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7208]
_cell_length_b [6.894... |
sample_16316_C2Co4Ge6Sc4 | Sc2Co2Ge3C | data_[Sc8Co8Ge12C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.6180]
_cell_length_b [4.267... |
Generated_15063 | Sr2CuNiO4 | data_[Sr4Cu2Ni2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.8625]
_cell_length_b [3.862... |
Generated_18343 | TbSiRu | data_[Tb4Si4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0687]
_cell_length_b [4.1861]
_cell_length_c [7.9607]
_ce... |
sample_15022_Au2EuTl | EuTlAu2 | data_[Eu4Tl4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3601]
_cell_length_b [7.3601]
_cell_length_c [7.3601]
_c... |
Generated_576 | Ba2Ti(MoO2)2 | data_[Ba4Ti2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.9294]
_cell_length_b [... |
sample_21242_F6NaSnTl2 | NaTl2SnF6 | data_[Na4Tl8Sn4F24]
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
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8207]
_cell_length_b [8.8... |
sample_7946_Li2O6Ru2 | LiRuO3 | data_[Li2Ru2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.0214]
_cell_length_b [5.0214]
_cell_length_c [5.2915]
_cel... |
sample_1066_CuNa5O8Ti2 | Na5Ti2CuO8 | data_[Na5Ti2Cu1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.3562]
_cell_length_b [3.8618]... |
Generated_16222 | Ho(CuSn)2 | data_[Ho2Cu4Sn4]
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
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3681]
_cell_length_b [4.3681]
_cell_length_c [10.3162]
... |
Generated_19777 | ScP | data_[Sc4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9637]
_cell_length_b [5.9637]
_cell_length_c [5.9637]
_cell_angle_alpha [90.0000]
_cell_an... |
sample_983_BaNd3SrTe8Th | BaSrNd3ThTe8 | data_[Ba1Sr1Nd3Th1Te8]
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
Nd 1.1400 1.8500 1.2765
Th 1.3000 1.8000 1.0800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P1]
_cell_length_... |
sample_19294_Ge3Th3 | ThGe | data_[Th6Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.1068]
_cell_length_b [4.1862]
_cell_length_c [17.9024]
_cell_angle_alpha [90.0000]
_cell_... |
Generated_2920 | UBC | data_[U4B4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8679]
_cell_length_b [3.3167]
_cell_length_c [6.1447]
_cell_ang... |
Generated_8826 | Li4V2WO13 | data_[Li4V3W1O12]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1660]
_cell_length_b [5.4273]
_c... |
sample_10592_HoPd2Sn | HoSnPd2 | data_[Ho4Sn4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8038]
_cell_length_b [6.8038]
_cell_length_c [6.8038]
_c... |
Generated_10000 | Cr6O10F | data_[Cr12O20F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9043]
_cell_length_b [13.7992]
_cell_length_c [5.0052]
_cel... |
sample_21120_CaI6O13 | CaI6O13 | data_[Ca1I6O13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1021]
_cell_length_b [6.8496]
_cell_length_c [8.5545]
_cell_an... |
sample_10235_As3Ba3Fe2P | Ba3Fe2As3P | data_[Ba3Fe2As3P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.0809]
_cell_length_b [5.2653]... |
sample_554_HgLi2Zn | Li2ZnHg | data_[Li8Zn4Hg4]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4872]
_cell_length_b [6.4872]
_cell_length_c [6.4872]
_c... |
sample_3873_CoGa | GaCo | data_[Ga1Co1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8605]
_cell_length_b [2.8605]
_cell_length_c [3.1717]
_cell_angle_alpha [90.0000]
_cell... |
Generated_1510 | YIn2Ni | data_[Y4In8Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3697]
_cell_length_b [16.0452]
_cell_length_c [6.7976]
_cel... |
Generated_1715 | TbY3 | data_[Tb2Y6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.2308]
_cell_length_b [5.2308]
_cell_length_c [10.2493]
_cell_angle_alpha [90.0000]
_cell_... |
Generated_18779 | Dy2Al3Ni | data_[Dy4Al6Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.3041]
_cell_length_b [4.9712]
_cell_length_c [6.6589]
_cell... |
Generated_21351 | MgCdF4 | data_[Mg2Cd2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.3057]
_cell_length_b [6.0639]
_cell_length_c [3.0247]
_cell... |
sample_16146_Pt6SbSi | SiSbPt6 | data_[Si1Sb1Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9806]
_cell_length_b [3.9806]
_cell_length_c [7.8667]
_... |
Generated_8586 | La(CoP)2 | data_[La2Co4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9182]
_cell_length_b [3.9182]
_cell_length_c [9.8252]
_ce... |
sample_19853_Cu2In3Pr | PrIn3Cu2 | data_[Pr1In3Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6560]
_cell_length_b [5.7134]
_cell_length_c [6.2821]
_cell... |
Generated_4960 | Tm2Ga3Fe | data_[Tm2Ga3Fe1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2942]
_cell_length_b [4.2942]
_cell_length_c [7.7257]
_ce... |
sample_17622_Hg3O13V4 | V4Hg3O13 | data_[V4Hg3O13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0107]
_cell_length_b [7.5511]
_cell_length_c [7.7209]
_cell_an... |
sample_12960_AlCu2SiTe4 | AlCu2SiTe4 | data_[Al2Cu4Si2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.0700]
_cell_length_b [6.07... |
sample_14271_Al4NbNi14 | Nb(Al2Ni7)2 | data_[Nb1Al4Ni14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.6222]
_cell_length_b [3.6222]
_cell_length_c [16.6702]
_... |
sample_1403_NaThTl2 | NaThTl2 | data_[Na4Th4Tl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Th 1.3000 1.8000 1.0800
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8233]
_cell_length_b [7.8233]
_cell_length_c [7.8233]
_c... |
sample_6605_Ag2AuCl4Hg4O5 | Ag2Hg4AuCl4O5 | data_[Ag2Hg4Au1Cl4O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a ... |
sample_18161_Fe2Li3O8Rh | Li3Fe2RhO8 | data_[Li6Fe4Rh2O16]
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
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1379]
_cell_length_b [5.9... |
Generated_19989 | Yb2Mg | data_[Yb8Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6776]
_cell_length_b [3.8215]
_cell_length_c [7.2838]
_cell_angle_alpha [90.0000]
_cell_... |
Generated_3091 | DyLuCu2 | data_[Dy4Lu4Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9332]
_cell_length_b [6.9332]
_cell_length_c [6.9332]
_c... |
sample_11224_N8Ti10 | Ti5N4 | data_[Ti20N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.1732]
_cell_length_b [14.8533]
_cell_length_c [5.1825]
_cell_angle_alpha [90.0000]
_cell_... |
sample_21545_DyMg2Sc | DyMg2Sc | data_[Dy4Mg8Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3674]
_cell_length_b [7.3674]
_cell_length_c [7.3674]
_c... |
sample_11600_CdLiPaTl | LiPaTlCd | data_[Li4Pa4Tl4Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pa 1.5000 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2345]
_cell_length_b [7.... |
Generated_372 | MgGaO2 | data_[Mg3Ga3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2423]
_cell_length_b [3.2423]
_cell_length_c [17.4076]
_cel... |
sample_6151_CrLi4O4 | Li4CrO4 | data_[Li8Cr2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4644]
_cell_length_b [2.8221]
_cell_length_c [7.6753]
_cell_... |
Generated_8687 | Gd2Ge5Rh3 | data_[Gd8Ge20Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [9.5063]
_cell_length_b [11.3603]
_cell_length_c [5.6952]
... |
Generated_15160 | Cs2TlAgI6 | data_[Cs8Tl4Ag4I24]
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
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 [12.9657]
_cell_length_b [12... |
Generated_3313 | TbNi | data_[Tb4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8363]
_cell_length_b [4.1150]
_cell_length_c [5.4546]
_cell_angle_alpha [90.0000]
_cell_a... |
Generated_21336 | Nd2In | data_[Nd4In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.1867]
_cell_length_b [5.1867]
_cell_length_c [7.6212]
_cell_angle_alpha [90.0000]
_ce... |
Generated_20145 | EuSbAu2 | data_[Eu4Sb4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3062]
_cell_length_b [7.3062]
_cell_length_c [7.3062]
_c... |
Generated_2613 | Dy2InCu2 | data_[Dy4In2Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.4231]
_cell_length_b [7.4231]
_cell_length_c [3.7113]
_... |
sample_10277_Ge7Ru4Tm3 | Tm3Ge7Ru4 | data_[Tm6Ge14Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ge 2.0100 1.2500 0.7700
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.3804]
_cell_length_b [4.3030]
_cell_length_c [9.0669]
_ce... |
Generated_8302 | LiTa2N3 | data_[Li4Ta8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9215]
_cell_length_b [5.6348]
_cell_length_c [5.2282]
_... |
Generated_4603 | TbCrFe | data_[Tb4Cr4Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.5825]
_cell_length_b [5.5284]
_cell_length_c [7.5778]
_ce... |
Generated_5408 | UGa3 | data_[U4Ga12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3477]
_cell_length_b [7.3477]
_cell_length_c [7.3477]
_cell_angle_alpha [90.0000]
_cell_a... |
Generated_7438 | Tb3Si | data_[Tb12Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4504]
_cell_length_b [9.0821]
_cell_length_c [6.3105]
_cell_angle_alpha [90.0000]
_cell_... |
Generated_19018 | Sr2YbPbO6 | data_[Sr4Yb2Pb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Yb 1.1000 1.7500 1.0840
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8939]
_cell_length_b [6.... |
Generated_21581 | CeMnO3 | data_[Ce4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7717]
_cell_length_b [7.6353]
_cell_length_c [5.3236]
_cel... |
sample_3411_I9IrPtTb7 | Tb7IrPtI9 | data_[Tb7Ir1Pt1I9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ir 2.2000 1.3500 0.7650
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1666]
_cell_length_b [9.5088]... |
sample_14417_AlMgMn4S8 | MgMn4AlS8 | data_[Mg4Mn16Al4S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.1461]
_cell_length_b [1... |
Generated_9539 | U(CoSi)2 | data_[U2Co4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9516]
_cell_length_b [3.9516]
_cell_length_c [9.7369]
_ce... |
sample_12686_As2KMg2Zn | KMg2ZnAs2 | data_[K3Mg6Zn3As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3417]
_cell_length_b [4.3417... |
sample_1197_Ba2O8Pd4Tb2 | BaTb(PdO2)2 | data_[Ba1Tb1Pd2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0233]
_cell_length_b [4.0... |
sample_22385_Au5Sn5Sr3 | Sr3(SnAu)5 | data_[Sr3Sn5Au5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2978]
_cell_length_b [6.3307]
_cell_length_c [9.3127]
_cell... |
Generated_11819 | Zn3Fe | data_[Zn3Fe1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8653]
_cell_length_b [3.8653]
_cell_length_c [3.8653]
_cell_angle_alpha [90.0000]
_cell_... |
sample_5559_Mo4S2Se6 | Mo2Se3S | data_[Mo8Se12S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Cm]
_cell_length_a [5.5236]
_cell_length_b [2.4355]
_cell_length_c [37.9327]
_cell... |
sample_17855_HfPt2 | HfPt2 | data_[Hf1Pt2]
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 [P6/mmm]
_cell_length_a [4.4703]
_cell_length_b [4.4703]
_cell_length_c [3.0816]
_cell_angle_alpha [90.0000]
_cell... |
Generated_21303 | Ca3Ti3O8 | data_[Ca6Ti6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.7877]
_cell_length_b [5.7877]
_cell_length_c [10.2222]
_... |
sample_219_Ba2NbO6Tl | Ba2NbTlO6 | data_[Ba8Nb4Tl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5211]
_cell_length_b [8.5... |
Generated_6880 | Mn3Sb | data_[Mn3Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5545]
_cell_length_b [3.5545]
_cell_length_c [3.5545]
_cell_angle_alpha [90.0000]
_cell_... |
sample_17484_H7Li2Mg3 | Li2Mg3H7 | data_[Li2Mg3H7]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2196]
_cell_length_b [3.2196]
_cell_length_c [11.6665]
_cel... |
sample_11957_Ge4Na2O13Sb | Na2Ge4SbO13 | data_[Na2Ge4Sb1O13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1344]
_cell_length_b [5.5672... |
sample_10141_Pt3ScU2 | ScU2Pt3 | data_[Sc2U4Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
U 1.3800 1.7500 0.9913
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.6287]
_cell_length_b [13.2472]
_cell_length_c [3.9679]
_cel... |
sample_2023_Co5LiO8 | Li(Co5O4)2 | data_[Li2Co20O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.7059]
_cell_length_b [5.6322]
_cell_length_c [5.7884]
_cel... |
sample_6372_Ba3O12Sb2Sn2Sr | Ba3SrSn2(SbO6)2 | data_[Ba3Sr1Sn2Sb2O12]
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
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_lengt... |
Generated_3471 | BaH4 | data_[Ba3H18]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.1412]
_cell_length_b [3.1412]
_cell_length_c [18.9555]
_cell_angle_alpha [90.0000]
_cell_a... |
sample_18880_LiMnNd2O13Sr2W | Sr2LiNd2MnWO13 | data_[Sr2Li1Nd2Mn1W1O13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_grou... |
Generated_8490 | KLaCuS3 | data_[K4La4Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0684]
_cell_length_b [15.374... |
sample_11485_O4Sr4 | SrO | data_[Sr4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1331]
_cell_length_b [5.1331]
_cell_length_c [5.1331]
_cell_angle_alpha [90.0000]
_cell_an... |
Generated_15182 | KHN | data_[K3H3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9978]
_cell_length_b [3.9978]
_cell_length_c [12.8372]
_cell_ang... |
Generated_4 | Nd | data_[Nd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1155]
_cell_length_b [5.1155]
_cell_length_c [5.1155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
sample_6010_Br3O10Pb | PbBr3O10 | data_[Pb1Br3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2591]
_cell_length_b [6.0126]
_cell_length_c [7.4546]
_cell_... |
Generated_1445 | Sr | data_[Sr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.5237]
_cell_length_b [4.5237]
_cell_length_c [8.6271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
sample_18987_Ga3InP4 | InGa3P4 | data_[In2Ga6P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.6223]
_cell_length_b [5.6223]
_cell_length_c [11.2508]
_ce... |
Generated_17473 | CdIn2Ag | data_[In8Cd4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8083]
_cell_length_b [6.8083]
_cell_length_c [6.8083]
_c... |
sample_4732_AgCl6Ga2I | Ga2AgICl6 | data_[Ga2Ag1I1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4987]
_cell_length_b [6.6891]... |
sample_16049_P5Tc5 | TcP | data_[Tc10P10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.9497]
_cell_length_b [3.1659]
_cell_length_c [7.2278]
_cell_angle_alpha [90.0000]
_cell_an... |
sample_7267_Cd3Mg2MoO11Ta2 | Mg2Ta2Cd3MoO11 | data_[Mg2Ta2Cd3Mo1O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
Cd 1.6900 1.5500 1.0900
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a... |
Generated_21223 | NaHg2Pb | data_[Na4Hg8Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [7.0617]
_cell_length_b [7.0617]
_cell_length_c [7.0617]
_c... |
Generated_4678 | Tm6Co2Si | data_[Tm24Co8Si4]
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
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5200]
_cell_length_b [9.6315]
_cell_length_c [9.9724]
_c... |
sample_17261_Fe4Ho14InSn | Ho14InFe4Sn | data_[Ho14In1Fe4Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
In 1.7800 1.5500 0.9400
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6715]
_cell_length_b [8.70... |
Generated_20971 | LiCoO2 | data_[Li4Co4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0315]
_cell_length_b [5.4768]
_cell_length_c [5.4185]... |
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