Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
|---|---|---|---|
ALEX_PBE
|
agm002832476
|
Ta2TlGa
|
data_[Ta8Tl4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.0305]
_cell_length_b [4.0305]
_cell_length_c [20.2764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ta2TlGa]
_chemical_formula_sum '[Ta8 Tl4 Ga4]'
_cell_volume [329.3820]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.2425 0.2500 0.6250 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Ga Ga2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005784837
|
Li12Tl2Hg
|
data_[Li24Tl4Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [5.5035]
_cell_length_b [5.5035]
_cell_length_c [20.6353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [Li12Tl2Hg]
_chemical_formula_sum '[Li24 Tl4 Hg2]'
_cell_volume [625.0155]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1800 0.3200 0.4395 1
Li Li1 8 0.2499 0.2501 0.9044 1
Li Li2 4 0.0000 0.0000 0.2082 1
Li Li3 4 0.0000 0.0000 0.3383 1
Tl Tl4 4 0.0000 0.5000 0.2838 1
Hg Hg5 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001760966
|
NbGaP2O
|
data_[Nb1Ga1P2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8160]
_cell_length_b [4.8160]
_cell_length_c [3.5126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NbGaP2O]
_chemical_formula_sum '[Nb1 Ga1 P2 O1]'
_cell_volume [81.4713]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.5000 0.5000 0.5000 1
Ga Ga1 1 0.0000 0.0000 0.0000 1
P P2 2 0.0000 0.5000 0.0000 1
O O3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm002158236
|
LiNi2As
|
data_[Li4Ni8As4]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6016]
_cell_length_b [5.6016]
_cell_length_c [5.6016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiNi2As]
_chemical_formula_sum '[Li4 Ni8 As4]'
_cell_volume [175.7648]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Ni Ni1 8 0.2500 0.2500 0.2500 1
As As2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005147821
|
NdSm5Dy2Ho
|
data_[Nd4Sm20Dy8Ho4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sm 1.1700 1.8500 1.2290
Dy 1.2200 1.7500 1.1310
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.6470]
_cell_length_b [20.2455]
_cell_length_c [10.7064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NdSm5Dy2Ho]
_chemical_formula_sum '[Nd4 Sm20 Dy8 Ho4]'
_cell_volume [1224.0109]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.2018 0.0095 1
Sm Sm1 4 0.0000 0.0169 0.0235 1
Sm Sm2 4 0.0000 0.2815 0.3074 1
Sm Sm3 4 0.0000 0.2983 0.7049 1
Sm Sm4 4 0.0000 0.3927 0.0249 1
Sm Sm5 4 0.0000 0.4792 0.7410 1
Dy Dy6 4 0.0000 0.1100 0.7369 1
Dy Dy7 4 0.0000 0.1159 0.3188 1
Ho Ho8 4 0.0000 0.4115 0.4570 1
]
|
ALEX_PBE
|
agm002996867
|
Mn2HgRh2
|
data_[Mn4Hg2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Hg 2.0000 1.5000 1.2450
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.4074]
_cell_length_b [7.4074]
_cell_length_c [2.8966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mn2HgRh2]
_chemical_formula_sum '[Mn4 Hg2 Rh4]'
_cell_volume [158.9341]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1412 0.3588 0.0000 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
Rh Rh2 4 0.1517 0.6517 0.5000 1
]
|
ALEX_PBE
|
agm001200272
|
CaTm2Th
|
data_[Ca1Tm2Th1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tm 1.2500 1.7500 1.0950
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1407]
_cell_length_b [5.1407]
_cell_length_c [4.9072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaTm2Th]
_chemical_formula_sum '[Ca1 Tm2 Th1]'
_cell_volume [129.6840]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.5000 1
Tm Tm1 2 0.0000 0.5000 0.0000 1
Th Th2 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003394651
|
Pu(CoAs)2
|
data_[Pu8Co16As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.6154]
_cell_length_b [9.7776]
_cell_length_c [12.1995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Pu(CoAs)2]
_chemical_formula_sum '[Pu8 Co16 As16]'
_cell_volume [669.8183]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.0000 0.0000 0.1064 1
As As2 16 0.0000 0.1950 0.0000 1
]
|
ALEX_PBE
|
agm003410038
|
AcSc2In3
|
data_[Ac4Sc8In12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.5740]
_cell_length_b [8.8129]
_cell_length_c [6.7229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [AcSc2In3]
_chemical_formula_sum '[Ac4 Sc8 In12]'
_cell_volume [685.7387]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 4 0.0000 0.1564 0.2500 1
Sc Sc1 8 0.2126 0.5000 0.0000 1
In In2 8 0.1560 0.2076 0.7500 1
In In3 4 0.0000 0.4624 0.7500 1
]
|
OQMD
|
1547403
|
Mg2NiH6Ir
|
data_[Mg8Ni4H24Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8613]
_cell_length_b [6.8613]
_cell_length_c [6.8613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg2NiH6Ir]
_chemical_formula_sum '[Mg8 Ni4 H24 Ir4]'
_cell_volume [323.0150]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.2500 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.5000 1
H H2 24 0.0000 0.0000 0.2556 1
Ir Ir3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001462116
|
LaZnPb2O
|
data_[La1Zn1Pb2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1052]
_cell_length_b [5.1052]
_cell_length_c [4.8007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaZnPb2O]
_chemical_formula_sum '[La1 Zn1 Pb2 O1]'
_cell_volume [125.1199]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.5000 0.5000 0.5000 1
Zn Zn1 1 0.0000 0.0000 0.5000 1
Pb Pb2 2 0.0000 0.5000 0.0000 1
O O3 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005961175
|
Ta(HSe)2
|
data_[Ta1H2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6773]
_cell_length_b [3.7182]
_cell_length_c [6.2322]
_cell_angle_alpha [96.1227]
_cell_angle_beta [93.8073]
_cell_angle_gamma [107.9416]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ta(HSe)2]
_chemical_formula_sum '[Ta1 H2 Se2]'
_cell_volume [80.1623]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.0000 0.0000 0.0000 1
H H1 2 0.0809 0.8028 0.7268 1
Se Se2 2 0.3974 0.6953 0.2338 1
]
|
ALEX_PBE
|
agm005676308
|
Ac3InGa2
|
data_[Ac6In2Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7114]
_cell_length_b [4.9185]
_cell_length_c [16.7936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ac3InGa2]
_chemical_formula_sum '[Ac6 In2 Ga4]'
_cell_volume [389.1606]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 4 0.0000 0.5000 0.1763 1
Ac Ac1 2 0.0000 0.0000 0.5000 1
In In2 2 0.0000 0.0000 0.0000 1
Ga Ga3 4 0.0000 0.5000 0.3685 1
]
|
ALEX_PBE
|
agm005042523
|
AcGeRh3Pb
|
data_[Ac4Ge4Rh12Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9740]
_cell_length_b [15.9859]
_cell_length_c [5.9075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [AcGeRh3Pb]
_chemical_formula_sum '[Ac4 Ge4 Rh12 Pb4]'
_cell_volume [564.1666]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 4 0.0000 0.2402 0.7500 1
Ge Ge1 4 0.0000 0.0822 0.2500 1
Rh Rh2 8 0.2386 0.0000 0.0000 1
Rh Rh3 4 0.0000 0.2334 0.2500 1
Pb Pb4 4 0.0000 0.4004 0.2500 1
]
|
MP
|
mp-541761
|
Zn3As2(HO)16
|
data_[Zn6As4H32O32]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4056]
_cell_length_b [13.2661]
_cell_length_c [4.9633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn3As2(HO)16]
_chemical_formula_sum '[Zn6 As4 H32 O32]'
_cell_volume [739.7537]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.3782 0.0000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
As As2 4 0.1862 0.5000 0.6326 1
H H3 8 0.0958 0.1800 0.8896 1
H H4 8 0.0993 0.1052 0.6241 1
H H5 8 0.1661 0.3511 0.3262 1
H H6 8 0.1929 0.3061 0.9300 1
O O7 8 0.0670 0.1147 0.7929 1
O O8 8 0.1252 0.3904 0.4633 1
O O9 8 0.1384 0.2843 0.0495 1
O O10 4 0.1094 0.5000 0.9040 1
O O11 4 0.1647 0.0000 0.3335 1
]
|
ALEX_PBE
|
agm004203409
|
TlAu3
|
data_[Tl3Au9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6836]
_cell_length_b [3.6836]
_cell_length_c [22.6884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TlAu3]
_chemical_formula_sum '[Tl3 Au9]'
_cell_volume [266.6076]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 3 0.0000 0.0000 0.0000 1
Au Au1 6 0.0000 0.0000 0.2454 1
Au Au2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001165828
|
Ho12Cd5Ga3
|
data_[Ho96Cd40Ga24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.3718]
_cell_length_b [17.3718]
_cell_length_c [17.3718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ho12Cd5Ga3]
_chemical_formula_sum '[Ho96 Cd40 Ga24]'
_cell_volume [5242.4290]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 96 0.0136 0.0800 0.6489 1
Cd Cd1 24 0.0000 0.2500 0.3750 1
Cd Cd2 16 0.0000 0.0000 0.0000 1
Ga Ga3 24 0.0000 0.2500 0.1250 1
]
|
ALEX_PBE
|
agm004415179
|
BaSiSb2
|
data_[Ba1Si1Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1195]
_cell_length_b [4.6751]
_cell_length_c [5.7608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaSiSb2]
_chemical_formula_sum '[Ba1 Si1 Sb2]'
_cell_volume [135.1200]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.0000 1
Si Si1 1 0.0000 0.5000 0.5000 1
Sb Sb2 2 0.0998 0.0000 0.2546 1
]
|
ALEX_PBE
|
agm003908906
|
AlMo2Ir
|
data_[Al1Mo2Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1446]
_cell_length_b [3.1446]
_cell_length_c [6.1306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [AlMo2Ir]
_chemical_formula_sum '[Al1 Mo2 Ir1]'
_cell_volume [60.6238]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0000 0.0000 0.5039 1
Mo Mo1 1 0.0000 0.0000 0.0189 1
Mo Mo2 1 0.5000 0.5000 0.2437 1
Ir Ir3 1 0.5000 0.5000 0.7334 1
]
|
ALEX_PBE
|
agm004748027
|
TmGa2SiRu2
|
data_[Tm1Ga2Si1Ru2]
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
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4230]
_cell_length_b [4.4230]
_cell_length_c [5.5464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TmGa2SiRu2]
_chemical_formula_sum '[Tm1 Ga2 Si1 Ru2]'
_cell_volume [108.5035]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.0000 0.0000 0.5000 1
Ga Ga1 2 0.5000 0.5000 0.2729 1
Si Si2 1 0.0000 0.0000 0.0000 1
Ru Ru3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005903376
|
Tb2Nd9Tm
|
data_[Tb2Nd9Tm1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1534]
_cell_length_b [5.1534]
_cell_length_c [15.4556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tb2Nd9Tm]
_chemical_formula_sum '[Tb2 Nd9 Tm1]'
_cell_volume [410.4660]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.0000 0.3326 1
Nd Nd1 4 0.0000 0.5000 0.1657 1
Nd Nd2 2 0.0000 0.5000 0.5000 1
Nd Nd3 2 0.5000 0.5000 0.3327 1
Nd Nd4 1 0.5000 0.5000 0.0000 1
Tm Tm5 1 0.0000 0.0000 0.0000 1
]
|
OQMD
|
1235425
|
Ta(AlAg)2
|
data_[Ta2Al4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8270]
_cell_length_b [3.8270]
_cell_length_c [11.6931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ta(AlAg)2]
_chemical_formula_sum '[Ta2 Al4 Ag4]'
_cell_volume [171.2553]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.3993 1
Ag Ag2 4 0.0000 0.5000 0.2500 1
]
|
OQMD
|
1602177
|
SrEu(Ge2Pt)2
|
data_[Sr2Eu2Ge8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Eu 1.2000 1.8500 1.1985
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.3089]
_cell_length_b [4.5079]
_cell_length_c [17.8635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SrEu(Ge2Pt)2]
_chemical_formula_sum '[Sr2 Eu2 Ge8 Pt4]'
_cell_volume [346.9817]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.5000 0.0000 0.6070 1
Eu Eu1 2 0.0000 0.0000 0.3898 1
Ge Ge2 2 0.0000 0.0000 0.0383 1
Ge Ge3 2 0.0000 0.0000 0.7500 1
Ge Ge4 2 0.5000 0.0000 0.2530 1
Ge Ge5 2 0.5000 0.0000 0.9602 1
Pt Pt6 2 0.0000 0.0000 0.1787 1
Pt Pt7 2 0.5000 0.0000 0.8230 1
]
|
ALEX_PBE
|
agm002808996
|
Os2CBr
|
data_[Os8C4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.9805]
_cell_length_b [4.9805]
_cell_length_c [10.6979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Os2CBr]
_chemical_formula_sum '[Os8 C4 Br4]'
_cell_volume [265.3688]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Os Os0 8 0.1495 0.2500 0.6250 1
C C1 4 0.0000 0.0000 0.5000 1
Br Br2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002847215
|
LiInSi2
|
data_[Li4In4Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.6671]
_cell_length_b [7.6671]
_cell_length_c [5.2572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [LiInSi2]
_chemical_formula_sum '[Li4 In4 Si8]'
_cell_volume [309.0421]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
In In1 4 0.0000 0.0000 0.0000 1
Si Si2 8 0.2398 0.2500 0.1250 1
]
|
ALEX_PBE
|
agm003588985
|
Ho4Ga12Os
|
data_[Ho8Ga24Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.5993]
_cell_length_b [8.5993]
_cell_length_c [8.5993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ho4Ga12Os]
_chemical_formula_sum '[Ho8 Ga24 Os2]'
_cell_volume [635.9047]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.2500 0.2500 0.2500 1
Ga Ga1 12 0.0000 0.0000 0.2919 1
Ga Ga2 12 0.0000 0.2500 0.5000 1
Os Os3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004898590
|
TbTl(GeCl4)2
|
data_[Tb1Tl1Ge2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3177]
_cell_length_b [6.9190]
_cell_length_c [9.0747]
_cell_angle_alpha [85.9541]
_cell_angle_beta [89.3993]
_cell_angle_gamma [85.8884]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TbTl(GeCl4)2]
_chemical_formula_sum '[Tb1 Tl1 Ge2 Cl8]'
_cell_volume [394.6629]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.0000 0.0000 0.5000 1
Ge Ge2 2 0.4615 0.4514 0.7654 1
Cl Cl3 2 0.2156 0.8143 0.7969 1
Cl Cl4 2 0.2397 0.3120 0.9628 1
Cl Cl5 2 0.2671 0.8607 0.2163 1
Cl Cl6 2 0.2746 0.3608 0.5695 1
]
|
ALEX_PBE
|
agm001179007
|
LuThPa4
|
data_[Lu4Th4Pa16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Th 1.3000 1.8000 1.0800
Pa 1.5000 1.8000 1.0400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.6497]
_cell_length_b [8.6497]
_cell_length_c [8.6497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LuThPa4]
_chemical_formula_sum '[Lu4 Th4 Pa16]'
_cell_volume [647.1545]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0000 0.0000 0.0000 1
Th Th1 4 0.2500 0.2500 0.2500 1
Pa Pa2 16 0.1250 0.1250 0.6250 1
]
|
ALEX_PBE
|
agm005838543
|
NaSCl4
|
data_[Na2S2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [7.0138]
_cell_length_b [7.0138]
_cell_length_c [7.2555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [NaSCl4]
_chemical_formula_sum '[Na2 S2 Cl8]'
_cell_volume [356.9207]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.2500 1
S S1 2 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.2301 0.2301 0.0000 1
]
|
ALEX_PBE
|
agm004907586
|
CsAc(SnBr4)2
|
data_[Cs1Ac1Sn2Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ac 1.1000 1.9500 1.2600
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0204]
_cell_length_b [7.5048]
_cell_length_c [10.0565]
_cell_angle_alpha [83.8255]
_cell_angle_beta [85.0212]
_cell_angle_gamma [87.1163]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsAc(SnBr4)2]
_chemical_formula_sum '[Cs1 Ac1 Sn2 Br8]'
_cell_volume [524.3344]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.5000 1
Ac Ac1 1 0.0000 0.0000 0.0000 1
Sn Sn2 2 0.4831 0.4856 0.7451 1
Br Br3 2 0.2446 0.3369 0.9674 1
Br Br4 2 0.2535 0.8342 0.7819 1
Br Br5 2 0.2647 0.8495 0.2128 1
Br Br6 2 0.2651 0.3893 0.5586 1
]
|
OQMD
|
420225
|
CaCuGe2
|
data_[Ca4Cu4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7348]
_cell_length_b [6.7348]
_cell_length_c [6.7348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaCuGe2]
_chemical_formula_sum '[Ca4 Cu4 Ge8]'
_cell_volume [305.4755]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.5000 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
Ge Ge2 8 0.2500 0.2500 0.2500 1
]
|
OQMD
|
1259892
|
ErCdInO3
|
data_[Er4Cd4In4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2457]
_cell_length_b [17.5923]
_cell_length_c [7.0485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ErCdInO3]
_chemical_formula_sum '[Er4 Cd4 In4 O12]'
_cell_volume [402.4630]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.5000 0.0000 1
Cd Cd1 4 0.0000 0.1575 0.2500 1
In In2 4 0.0000 0.1485 0.7500 1
O O3 8 0.0000 0.3823 0.5363 1
O O4 4 0.0000 0.2780 0.2500 1
]
|
ALEX_SCAN
|
agm003945796
|
MgInRh2
|
data_[Mg2In2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6512]
_cell_length_b [2.9596]
_cell_length_c [5.0620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgInRh2]
_chemical_formula_sum '[Mg2 In2 Rh4]'
_cell_volume [127.0007]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.5000 0.5000 1
In In1 2 0.0000 0.0000 0.0000 1
Rh Rh2 4 0.2498 0.5000 0.2577 1
]
|
ALEX_PBE
|
agm005519483
|
LaRh3
|
data_[La4Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5918]
_cell_length_b [9.1911]
_cell_length_c [5.6468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaRh3]
_chemical_formula_sum '[La4 Rh12]'
_cell_volume [290.2198]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0629 0.7500 0.4489 1
Rh Rh1 8 0.1744 0.0106 0.1748 1
Rh Rh2 4 0.0814 0.7500 0.9447 1
]
|
ALEX_PBE
|
agm006093974
|
Dy4Ho6Pu
|
data_[Dy16Ho24Pu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ho 1.2300 1.7500 1.0410
Pu 1.2800 1.7500 0.9675
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5054]
_cell_length_b [23.0615]
_cell_length_c [17.2060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Dy4Ho6Pu]
_chemical_formula_sum '[Dy16 Ho24 Pu4]'
_cell_volume [1390.9095]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.0000 0.1187 0.1401 1
Dy Dy1 8 0.0000 0.3701 0.0507 1
Ho Ho2 8 0.0000 0.2589 0.5826 1
Ho Ho3 8 0.0000 0.4900 0.1604 1
Ho Ho4 4 0.0000 0.0000 0.0000 1
Ho Ho5 4 0.0000 0.2533 0.2500 1
Pu Pu6 4 0.0000 0.1225 0.7500 1
]
|
ALEX_PBE
|
agm001556550
|
SrSi2BTe
|
data_[Sr1Si2B1Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.6690]
_cell_length_b [5.6690]
_cell_length_c [4.8789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrSi2BTe]
_chemical_formula_sum '[Sr1 Si2 B1 Te1]'
_cell_volume [156.7947]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Si Si1 2 0.0000 0.5000 0.0000 1
B B2 1 0.0000 0.0000 0.5000 1
Te Te3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004928552
|
LiAc2CdAg6
|
data_[Li2Ac4Cd2Ag12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ac 1.1000 1.9500 1.2600
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [6.7759]
_cell_length_b [7.3358]
_cell_length_c [10.0722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiAc2CdAg6]
_chemical_formula_sum '[Li2 Ac4 Cd2 Ag12]'
_cell_volume [500.6599]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.0000 1
Ac Ac1 4 0.0000 0.0000 0.2140 1
Cd Cd2 2 0.0000 0.5000 0.5000 1
Ag Ag3 8 0.2162 0.1916 0.5000 1
Ag Ag4 4 0.0000 0.5000 0.2313 1
]
|
ALEX_PBE
|
agm004777251
|
BaPu2CdAs4
|
data_[Ba4Pu8Cd4As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pu 1.2800 1.7500 0.9675
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3267]
_cell_length_b [14.3085]
_cell_length_c [14.2840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaPu2CdAs4]
_chemical_formula_sum '[Ba4 Pu8 Cd4 As16]'
_cell_volume [884.3115]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1210 0.7500 1
Pu Pu1 8 0.0000 0.3733 0.5588 1
Cd Cd2 4 0.0000 0.1516 0.2500 1
As As3 8 0.0000 0.2595 0.1013 1
As As4 4 0.0000 0.0000 0.0000 1
As As5 4 0.0000 0.4525 0.7500 1
]
|
OQMD
|
1104177
|
LaHg
|
data_[La4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4627]
_cell_length_b [6.4627]
_cell_length_c [6.4627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaHg]
_chemical_formula_sum '[La4 Hg4]'
_cell_volume [269.9291]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.5000 1
Hg Hg1 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005886046
|
Sr2Sn8Pt
|
data_[Sr2Sn8Pt1]
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
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8396]
_cell_length_b [4.8396]
_cell_length_c [12.8553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sr2Sn8Pt]
_chemical_formula_sum '[Sr2 Sn8 Pt1]'
_cell_volume [301.0970]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.3092 1
Sn Sn1 4 0.0000 0.5000 0.1209 1
Sn Sn2 2 0.0000 0.5000 0.5000 1
Sn Sn3 2 0.5000 0.5000 0.3126 1
Pt Pt4 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001974789
|
TbSm2Zr
|
data_[Tb3Sm6Zr3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sm 1.1700 1.8500 1.2290
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3999]
_cell_length_b [3.3999]
_cell_length_c [36.2847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TbSm2Zr]
_chemical_formula_sum '[Tb3 Sm6 Zr3]'
_cell_volume [363.2298]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 3 -0.0000 -0.0000 0.5000 1
Sm Sm1 6 0.0000 0.0000 0.0857 1
Zr Zr2 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003993468
|
NiWCl2
|
data_[Ni2W2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.5075]
_cell_length_b [3.1604]
_cell_length_c [8.6326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NiWCl2]
_chemical_formula_sum '[Ni2 W2 Cl4]'
_cell_volume [147.2787]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.4938 0.0000 0.5156 1
W W1 2 0.2547 0.0000 0.7197 1
Cl Cl2 2 0.2800 0.5000 0.3379 1
Cl Cl3 2 0.4715 0.5000 0.9268 1
]
|
ALEX_PBE
|
agm001030648
|
LaCuHg
|
data_[La4Cu4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4681]
_cell_length_b [5.6376]
_cell_length_c [8.3502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaCuHg]
_chemical_formula_sum '[La4 Cu4 Hg4]'
_cell_volume [283.6821]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1929 0.6136 0.8728 1
Cu Cu1 4 0.1754 0.1060 0.0174 1
Hg Hg2 4 0.3968 0.0997 0.7874 1
]
|
ALEX_PBE
|
agm003723159
|
AsICl3
|
data_[As2I2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0183]
_cell_length_b [7.7000]
_cell_length_c [8.1111]
_cell_angle_alpha [88.0576]
_cell_angle_beta [82.7188]
_cell_angle_gamma [89.6783]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AsICl3]
_chemical_formula_sum '[As2 I2 Cl6]'
_cell_volume [372.6278]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 1 0.2608 0.3675 0.9021 1
As As1 1 0.7604 0.2798 0.4040 1
I I2 1 0.2931 0.5957 0.5896 1
I I3 1 0.7964 0.0514 0.1061 1
Cl Cl4 1 0.0591 0.5314 0.0859 1
Cl Cl5 1 0.0795 0.1821 0.4655 1
Cl Cl6 1 0.3038 0.0779 0.0756 1
Cl Cl7 1 0.5588 0.1157 0.5977 1
Cl Cl8 1 0.5798 0.4655 0.9570 1
Cl Cl9 1 0.8005 0.5691 0.5601 1
]
|
ALEX_PBE
|
agm001333810
|
HoCoNiSn
|
data_[Ho4Co4Ni4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4570]
_cell_length_b [6.4570]
_cell_length_c [6.4570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HoCoNiSn]
_chemical_formula_sum '[Ho4 Co4 Ni4 Sn4]'
_cell_volume [269.2136]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.2500 0.2500 0.7500 1
Co Co1 4 0.0000 0.0000 0.5000 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
Sn Sn3 4 0.2500 0.2500 0.2500 1
]
|
OQMD
|
563590
|
NdScAl
|
data_[Nd4Sc4Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.9642]
_cell_length_b [6.9642]
_cell_length_c [6.9642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NdScAl]
_chemical_formula_sum '[Nd4 Sc4 Al4]'
_cell_volume [337.7707]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Al Al2 4 0.2500 0.2500 0.7500 1
]
|
ALEX_SCAN
|
agm005459880
|
Ba2Tc
|
data_[Ba8Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.9401]
_cell_length_b [8.9401]
_cell_length_c [4.8762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba2Tc]
_chemical_formula_sum '[Ba8 Tc4]'
_cell_volume [389.7330]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1604 0.3396 0.5000 1
Tc Tc1 4 0.0000 0.0000 0.2500 1
]
|
ALEX_PBE
|
agm004496130
|
Nd2Zn(SiNi4)3
|
data_[Nd6Zn3Si9Ni36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5049]
_cell_length_b [8.5049]
_cell_length_c [11.9294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd2Zn(SiNi4)3]
_chemical_formula_sum '[Nd6 Zn3 Si9 Ni36]'
_cell_volume [747.2773]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 6 0.0000 0.0000 0.3500 1
Zn Zn1 3 0.0000 0.0000 0.0000 1
Si Si2 9 0.0000 0.5000 0.5000 1
Ni Ni3 18 0.0142 0.5071 0.6914 1
Ni Ni4 18 0.0146 0.5073 0.8894 1
]
|
ALEX_PBE
|
agm004744323
|
SrHo(CuSb)2
|
data_[Sr1Ho1Cu2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4449]
_cell_length_b [4.4449]
_cell_length_c [8.4650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SrHo(CuSb)2]
_chemical_formula_sum '[Sr1 Ho1 Cu2 Sb2]'
_cell_volume [144.8375]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Ho Ho1 1 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.3333 0.6667 0.6942 1
Sb Sb3 2 0.3333 0.6667 0.2645 1
]
|
ALEX_PBE
|
agm003730621
|
Ac3SmPb
|
data_[Ac12Sm4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Sm 1.1700 1.8500 1.2290
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7244]
_cell_length_b [4.3697]
_cell_length_c [13.2123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac3SmPb]
_chemical_formula_sum '[Ac12 Sm4 Pb4]'
_cell_volume [791.6257]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 4 0.1296 0.5000 0.4649 1
Ac Ac1 4 0.1327 0.0000 0.9657 1
Ac Ac2 4 0.2426 0.5000 0.7470 1
Sm Sm3 4 0.0351 0.5000 0.1880 1
Pb Pb4 4 0.0521 0.0000 0.6606 1
]
|
OQMD
|
1504879
|
LaNiPt2
|
data_[La9Ni9Pt18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4681]
_cell_length_b [5.4681]
_cell_length_c [25.5199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaNiPt2]
_chemical_formula_sum '[La9 Ni9 Pt18]'
_cell_volume [660.8095]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.0000 0.0000 0.1404 1
La La1 3 0.0000 0.0000 0.0000 1
Ni Ni2 6 0.0000 0.0000 0.3327 1
Ni Ni3 3 -0.0000 -0.0000 0.5000 1
Pt Pt4 18 0.0000 0.5000 0.0819 1
]
|
ALEX_PBE
|
agm004991051
|
PuThTe2Se
|
data_[Pu2Th2Te4Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Th 1.3000 1.8000 1.0800
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3672]
_cell_length_b [4.3672]
_cell_length_c [15.3911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PuThTe2Se]
_chemical_formula_sum '[Pu2 Th2 Te4 Se2]'
_cell_volume [293.5407]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 2 0.0000 0.5000 0.6300 1
Th Th1 2 0.0000 0.5000 0.0872 1
Te Te2 2 0.0000 0.5000 0.2940 1
Te Te3 2 0.0000 0.5000 0.8725 1
Se Se4 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005067898
|
CsPmAgCl5
|
data_[Cs4Pm4Ag4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pm 1.1300 1.8500 1.1100
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1776]
_cell_length_b [12.8248]
_cell_length_c [10.4528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsPmAgCl5]
_chemical_formula_sum '[Cs4 Pm4 Ag4 Cl20]'
_cell_volume [1148.4211]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3407 0.2500 1
Pm Pm1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.3129 0.7500 1
Cl Cl3 8 0.0954 0.1968 0.5902 1
Cl Cl4 8 0.1970 0.4393 0.9293 1
Cl Cl5 4 0.0000 0.0657 0.2500 1
]
|
ALEX_PBE
|
agm003484373
|
Li6AlPt2
|
data_[Li18Al3Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4146]
_cell_length_b [4.4146]
_cell_length_c [26.6052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li6AlPt2]
_chemical_formula_sum '[Li18 Al3 Pt6]'
_cell_volume [449.0395]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.1900 1
Li Li1 6 0.0000 0.0000 0.2885 1
Li Li2 6 0.0000 0.0000 0.4234 1
Al Al3 3 0.0000 0.0000 0.0000 1
Pt Pt4 6 0.0000 0.0000 0.0895 1
]
|
ALEX_PBE
|
agm003805326
|
ZnAsRu2
|
data_[Zn3As3Ru6]
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
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.8705]
_cell_length_b [2.8705]
_cell_length_c [25.3862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnAsRu2]
_chemical_formula_sum '[Zn3 As3 Ru6]'
_cell_volume [181.1578]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 3 0.0000 0.0000 0.4964 1
As As1 3 0.0000 0.0000 0.2564 1
Ru Ru2 3 0.0000 0.0000 0.7480 1
Ru Ru3 3 0.0000 0.0000 0.9992 1
]
|
ALEX_PBE
|
agm005193395
|
ErTmMgRu
|
data_[Er1Tm1Mg1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.4064]
_cell_length_b [3.4064]
_cell_length_c [8.0250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [ErTmMgRu]
_chemical_formula_sum '[Er1 Tm1 Mg1 Ru1]'
_cell_volume [93.1183]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.0000 0.0000 0.7735 1
Tm Tm1 1 0.0000 0.0000 0.3687 1
Mg Mg2 1 0.5000 0.5000 0.0729 1
Ru Ru3 1 0.5000 0.5000 0.5696 1
]
|
ALEX_PBE
|
agm004724505
|
K4TbPm3Se8
|
data_[K12Tb3Pm9Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
Pm 1.1300 1.8500 1.1100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5958]
_cell_length_b [8.5958]
_cell_length_c [23.0927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4TbPm3Se8]
_chemical_formula_sum '[K12 Tb3 Pm9 Se24]'
_cell_volume [1477.6794]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 9 0.0000 0.5000 0.5000 1
K K1 3 -0.0000 -0.0000 0.5000 1
Tb Tb2 3 -0.0000 -0.0000 0.0000 1
Pm Pm3 9 0.0000 0.5000 0.0000 1
Se Se4 18 0.0047 0.5024 0.7361 1
Se Se5 6 0.0000 0.0000 0.2632 1
]
|
ALEX_PBE
|
agm005788795
|
Er3TlCo2
|
data_[Er6Tl2Co4]
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
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.8132]
_cell_length_b [9.9263]
_cell_length_c [7.2914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Er3TlCo2]
_chemical_formula_sum '[Er6 Tl2 Co4]'
_cell_volume [275.9892]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.4500 0.8260 1
Er Er1 2 0.5000 0.1702 0.6972 1
Er Er2 2 0.5000 0.2471 0.2131 1
Tl Tl3 2 0.0000 0.0060 0.4411 1
Co Co4 2 0.0000 0.2972 0.4852 1
Co Co5 2 0.5000 0.4235 0.5387 1
]
|
ALEX_PBE
|
agm002757176
|
InHgBr2
|
data_[In3Hg3Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3414]
_cell_length_b [3.3414]
_cell_length_c [36.1085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [InHgBr2]
_chemical_formula_sum '[In3 Hg3 Br6]'
_cell_volume [349.1283]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 3 0.0000 0.0000 0.0000 1
Hg Hg1 3 -0.0000 -0.0000 0.5000 1
Br Br2 6 0.0000 0.0000 0.9234 1
]
|
ALEX_SCAN
|
agm002379333
|
Tb3Pd2Pb3
|
data_[Tb3Pd2Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
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 [7.7324]
_cell_length_b [7.7324]
_cell_length_c [3.6545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Tb3Pd2Pb3]
_chemical_formula_sum '[Tb3 Pd2 Pb3]'
_cell_volume [189.2306]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 3 0.0000 0.5942 0.5000 1
Pd Pd1 2 0.3333 0.6667 0.0000 1
Pb Pb2 3 0.0000 0.2491 0.0000 1
]
|
ALEX_PBE
|
agm005684506
|
Ac6TbHo2
|
data_[Ac24Tb4Ho8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9759]
_cell_length_b [9.4636]
_cell_length_c [10.0348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ac6TbHo2]
_chemical_formula_sum '[Ac24 Tb4 Ho8]'
_cell_volume [1495.4063]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 8 0.1009 0.1925 0.1241 1
Ac Ac1 8 0.1193 0.4341 0.8325 1
Ac Ac2 8 0.1351 0.2204 0.5163 1
Tb Tb3 4 0.0000 0.1029 0.7500 1
Ho Ho4 8 0.2181 0.0785 0.8501 1
]
|
ALEX_PBE
|
agm002425382
|
InAg3Br
|
data_[In1Ag3Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.2635]
_cell_length_b [5.2635]
_cell_length_c [5.2635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [InAg3Br]
_chemical_formula_sum '[In1 Ag3 Br1]'
_cell_volume [145.8216]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 1 0.5000 0.5000 0.5000 1
Ag Ag1 3 0.0000 0.0000 0.5000 1
Br Br2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002932694
|
Rb2Mn2Br
|
data_[Rb4Mn4Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.2087]
_cell_length_b [7.2087]
_cell_length_c [7.7494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2Mn2Br]
_chemical_formula_sum '[Rb4 Mn4 Br2]'
_cell_volume [402.6995]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.3460 1
Br Br2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005024432
|
AcTbSmY3
|
data_[Ac4Tb4Sm4Y12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Tb 1.1000 1.7500 0.9815
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.3492]
_cell_length_b [5.7012]
_cell_length_c [7.3230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AcTbSmY3]
_chemical_formula_sum '[Ac4 Tb4 Sm4 Y12]'
_cell_volume [849.5750]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 4 0.1438 0.5000 0.4697 1
Tb Tb1 4 0.1512 0.5000 0.0348 1
Sm Sm2 4 0.0562 0.0000 0.2083 1
Y Y3 4 0.0220 0.5000 0.7760 1
Y Y4 4 0.1645 0.0000 0.7759 1
Y Y5 4 0.2201 0.0000 0.2499 1
]
|
ALEX_PBE
|
agm002902744
|
Y2CdPb
|
data_[Y8Cd4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.2953]
_cell_length_b [8.2953]
_cell_length_c [7.0016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Y2CdPb]
_chemical_formula_sum '[Y8 Cd4 Pb4]'
_cell_volume [481.7895]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.2466 0.2500 0.6250 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
Pb Pb2 4 0.0000 0.0000 0.0000 1
]
|
MP
|
mp-1079267
|
LiHg3
|
data_[Li2Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.3891]
_cell_length_b [6.3891]
_cell_length_c [5.2511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LiHg3]
_chemical_formula_sum '[Li2 Hg6]'
_cell_volume [185.6338]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.2500 1
Hg Hg1 6 0.1696 0.3392 0.7500 1
]
|
ALEX_PBE
|
agm001515603
|
K2BOsN
|
data_[K2B1Os1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.9861]
_cell_length_b [5.9861]
_cell_length_c [3.9694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K2BOsN]
_chemical_formula_sum '[K2 B1 Os1 N1]'
_cell_volume [142.2387]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.0000 1
B B1 1 0.0000 0.0000 0.0000 1
Os Os2 1 0.0000 0.0000 0.5000 1
N N3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001253371
|
Cd3Hg5Bi12
|
data_[Cd24Hg40Bi96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [18.2839]
_cell_length_b [18.2839]
_cell_length_c [18.2839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cd3Hg5Bi12]
_chemical_formula_sum '[Cd24 Hg40 Bi96]'
_cell_volume [6112.2837]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 24 0.0000 0.2500 0.1250 1
Hg Hg1 24 0.0000 0.2500 0.3750 1
Hg Hg2 16 0.0000 0.0000 0.0000 1
Bi Bi3 96 0.0016 0.0643 0.1613 1
]
|
ALEX_PBE
|
agm005156918
|
Na2UAlSe5
|
data_[Na8U4Al4Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0931]
_cell_length_b [17.9335]
_cell_length_c [13.9675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2UAlSe5]
_chemical_formula_sum '[Na8 U4 Al4 Se20]'
_cell_volume [1025.2684]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.4069 0.8512 1
Na Na1 4 0.0000 0.4091 0.1637 1
U U2 4 0.0000 0.2742 0.5309 1
Al Al3 4 0.0000 0.0788 0.9175 1
Se Se4 4 0.0000 0.0104 0.7778 1
Se Se5 4 0.0000 0.1294 0.5096 1
Se Se6 4 0.0000 0.2145 0.8902 1
Se Se7 4 0.0000 0.2211 0.1612 1
Se Se8 4 0.0000 0.4347 0.5218 1
]
|
ALEX_PBE
|
agm004640752
|
Rb3Ce2HgS6
|
data_[Rb6Ce4Hg2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0740]
_cell_length_b [13.1154]
_cell_length_c [7.9246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3Ce2HgS6]
_chemical_formula_sum '[Rb6 Ce4 Hg2 S12]'
_cell_volume [707.9539]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1554 0.5000 1
Rb Rb1 2 0.0000 0.5000 0.5000 1
Ce Ce2 4 0.0000 0.3282 0.0000 1
Hg Hg3 2 0.0000 0.0000 0.0000 1
S S4 8 0.2498 0.3144 0.7912 1
S S5 4 0.2465 0.5000 0.1704 1
]
|
ALEX_PBE
|
agm001027256
|
AcCuNi
|
data_[Ac4Cu4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2299]
_cell_length_b [14.0761]
_cell_length_c [4.8118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [AcCuNi]
_chemical_formula_sum '[Ac4 Cu4 Ni4]'
_cell_volume [286.4934]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 4 0.0000 0.3738 0.2500 1
Cu Cu1 4 0.0000 0.1476 0.2500 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002862175
|
Hf2TcN
|
data_[Hf8Tc4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Tc 1.9000 1.3500 0.7417
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.2033]
_cell_length_b [6.2033]
_cell_length_c [7.2198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Hf2TcN]
_chemical_formula_sum '[Hf8 Tc4 N4]'
_cell_volume [277.8293]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 8 0.1728 0.7500 0.6250 1
Tc Tc1 4 0.0000 0.0000 0.0000 1
N N2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003568697
|
Y(HoTe2)3
|
data_[Y6Ho18Te36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.7806]
_cell_length_b [12.7806]
_cell_length_c [15.4472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y(HoTe2)3]
_chemical_formula_sum '[Y6 Ho18 Te36]'
_cell_volume [2185.1649]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 3 0.0000 0.0000 0.0000 1
Y Y1 3 0.0000 0.0000 0.5000 1
Ho Ho2 18 0.0570 0.2748 0.7001 1
Te Te3 18 0.0156 0.2101 0.8934 1
Te Te4 18 0.0340 0.1970 0.3749 1
]
|
OQMD
|
1528265
|
CaYb6Ge2PbN2
|
data_[Ca2Yb12Ge4Pb2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Yb 1.1000 1.7500 1.0840
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.7582]
_cell_length_b [23.0971]
_cell_length_c [4.8335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaYb6Ge2PbN2]
_chemical_formula_sum '[Ca2 Yb12 Ge4 Pb2 N4]'
_cell_volume [531.1990]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Yb Yb1 4 0.0000 0.1037 0.5000 1
Yb Yb2 4 0.0000 0.2045 0.0000 1
Yb Yb3 4 0.0000 0.3966 0.0000 1
Ge Ge4 4 0.0000 0.2881 0.5000 1
Pb Pb5 2 0.0000 0.5000 0.5000 1
N N6 4 0.0000 0.1081 0.0000 1
]
|
ALEX_PBE
|
agm003594711
|
Tb4TmIn4
|
data_[Tb8Tm2In8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [9.1717]
_cell_length_b [9.1717]
_cell_length_c [6.0166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Tb4TmIn4]
_chemical_formula_sum '[Tb8 Tm2 In8]'
_cell_volume [506.1162]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.0720 0.6656 0.1233 1
Tm Tm1 2 0.0000 0.0000 0.0000 1
In In2 8 0.1004 0.7962 0.6127 1
]
|
ALEX_SCAN
|
agm003912557
|
ZnRu2W
|
data_[Zn3Ru6W3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ru 2.2000 1.3000 0.6610
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.7164]
_cell_length_b [2.7164]
_cell_length_c [26.3979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnRu2W]
_chemical_formula_sum '[Zn3 Ru6 W3]'
_cell_volume [168.6871]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 3 0.0000 0.0000 0.7469 1
Ru Ru1 3 0.0000 0.0000 0.2524 1
Ru Ru2 3 0.0000 0.0000 0.9989 1
W W3 3 0.0000 0.0000 0.5017 1
]
|
ALEX_PBE
|
agm003874577
|
BaNiCl2
|
data_[Ba2Ni2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.0408]
_cell_length_b [4.0668]
_cell_length_c [4.9690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaNiCl2]
_chemical_formula_sum '[Ba2 Ni2 Cl4]'
_cell_volume [221.3032]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2538 0.0000 0.1632 1
Ni Ni1 2 0.0450 0.5000 0.3843 1
Cl Cl2 2 0.2248 0.5000 0.6692 1
Cl Cl3 2 0.4765 0.5000 0.2833 1
]
|
ALEX_PBE
|
agm004058167
|
CuPt2Br
|
data_[Cu3Pt6Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.7684]
_cell_length_b [2.7684]
_cell_length_c [39.2848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CuPt2Br]
_chemical_formula_sum '[Cu3 Pt6 Br3]'
_cell_volume [260.7361]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 3 -0.0000 -0.0000 0.0000 1
Pt Pt1 6 0.0000 0.0000 0.2799 1
Br Br2 3 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm002149051
|
CeZnF6
|
data_[Ce4Zn4F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3356]
_cell_length_b [8.3356]
_cell_length_c [8.3356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeZnF6]
_chemical_formula_sum '[Ce4 Zn4 F24]'
_cell_volume [579.1854]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.5000 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2414 1
]
|
ALEX_PBE
|
agm005777054
|
RbCd2P
|
data_[Rb2Cd4P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3905]
_cell_length_b [4.3905]
_cell_length_c [12.8404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [RbCd2P]
_chemical_formula_sum '[Rb2 Cd4 P2]'
_cell_volume [247.5215]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.2574 1
Cd Cd1 2 0.0000 0.0000 0.5000 1
Cd Cd2 2 0.0000 0.5000 0.9687 1
P P3 2 0.0000 0.5000 0.6245 1
]
|
ALEX_PBE
|
agm003045913
|
BePtO
|
data_[Be2Pt2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.5658]
_cell_length_b [4.6250]
_cell_length_c [4.9840]
_cell_angle_alpha [76.1971]
_cell_angle_beta [71.6391]
_cell_angle_gamma [71.5385]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BePtO]
_chemical_formula_sum '[Be2 Pt2 O2]'
_cell_volume [73.1121]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 1 0.2297 0.0695 0.4622 1
Be Be1 1 0.2784 0.6397 0.1858 1
Pt Pt2 1 0.5597 0.5917 0.6820 1
Pt Pt3 1 0.8280 0.8813 0.9182 1
O O4 1 0.2004 0.9961 0.1803 1
O O5 1 0.2558 0.3975 0.4589 1
]
|
ALEX_PBE
|
agm004458964
|
PdAu
|
data_[Pd4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.5270]
_cell_length_b [8.5270]
_cell_length_c [2.7169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [PdAu]
_chemical_formula_sum '[Pd4 Au4]'
_cell_volume [197.5461]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 4 0.1123 0.8877 0.0000 1
Au Au1 4 0.1941 0.1941 0.0000 1
]
|
ALEX_PBE
|
agm005087563
|
SrZnHgF6
|
data_[Sr2Zn2Hg2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.7716]
_cell_length_b [5.7716]
_cell_length_c [10.2593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [SrZnHgF6]
_chemical_formula_sum '[Sr2 Zn2 Hg2 F12]'
_cell_volume [295.9651]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.3333 0.6667 0.7500 1
Hg Hg2 2 0.3333 0.6667 0.2500 1
F F3 12 0.0356 0.3670 0.6377 1
]
|
OQMD
|
306058
|
CaPr
|
data_[Ca1Pr1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2363]
_cell_length_b [4.2363]
_cell_length_c [4.2363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CaPr]
_chemical_formula_sum '[Ca1 Pr1]'
_cell_volume [76.0232]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Pr Pr1 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001016242
|
HoAlRu
|
data_[Ho8Al8Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [5.4306]
_cell_length_b [9.8850]
_cell_length_c [8.4689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [HoAlRu]
_chemical_formula_sum '[Ho8 Al8 Ru8]'
_cell_volume [454.6161]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.0000 0.0000 0.9781 1
Al Al1 8 0.0000 0.0000 0.6149 1
Ru Ru2 8 0.0000 0.0000 0.3136 1
]
|
ALEX_PBE
|
agm002975603
|
Mn2Rh2F
|
data_[Mn4Rh4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.1417]
_cell_length_b [7.1417]
_cell_length_c [3.1817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mn2Rh2F]
_chemical_formula_sum '[Mn4 Rh4 F2]'
_cell_volume [162.2819]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1677 0.6677 0.5000 1
Rh Rh1 4 0.1307 0.3693 0.0000 1
F F2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm004343130
|
Re2IrOs
|
data_[Re4Ir2Os2]
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
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8513]
_cell_length_b [3.8513]
_cell_length_c [7.6753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Re2IrOs]
_chemical_formula_sum '[Re4 Ir2 Os2]'
_cell_volume [113.8415]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.0000 0.5000 0.2500 1
Os Os1 2 0.0000 0.0000 0.0000 1
Ir Ir2 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001339542
|
AcPmLuSn
|
data_[Ac4Pm4Lu4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Pm 1.1300 1.8500 1.1100
Lu 1.2700 1.7500 1.0010
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8760]
_cell_length_b [7.8760]
_cell_length_c [7.8760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AcPmLuSn]
_chemical_formula_sum '[Ac4 Pm4 Lu4 Sn4]'
_cell_volume [488.5679]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 4 0.0000 0.0000 0.0000 1
Pm Pm1 4 0.2500 0.2500 0.2500 1
Lu Lu2 4 0.2500 0.2500 0.7500 1
Sn Sn3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm002185021
|
EuAgSe2
|
data_[Eu1Ag1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0617]
_cell_length_b [4.0617]
_cell_length_c [6.5923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [EuAgSe2]
_chemical_formula_sum '[Eu1 Ag1 Se2]'
_cell_volume [94.1841]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 1 0.0000 0.0000 0.0000 1
Ag Ag1 1 0.0000 0.0000 0.5000 1
Se Se2 2 0.3333 0.6667 0.2651 1
]
|
ALEX_PBE
|
agm002645587
|
BeGe2F
|
data_[Be4Ge8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0063]
_cell_length_b [6.0063]
_cell_length_c [6.0063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BeGe2F]
_chemical_formula_sum '[Be4 Ge8 F4]'
_cell_volume [216.6833]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0000 0.0000 0.0000 1
Ge Ge1 8 0.2500 0.2500 0.2500 1
F F2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004915813
|
Ca2InBiCl8
|
data_[Ca2In1Bi1Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.4645]
_cell_length_b [8.7229]
_cell_length_c [6.7106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2InBiCl8]
_chemical_formula_sum '[Ca2 In1 Bi1 Cl8]'
_cell_volume [378.4044]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.2547 0.0000 1
In In1 1 0.5000 0.5000 0.5000 1
Bi Bi2 1 0.5000 0.0000 0.5000 1
Cl Cl3 4 0.2560 0.2177 0.6715 1
Cl Cl4 2 0.2187 0.5000 0.1352 1
Cl Cl5 2 0.2329 0.0000 0.1698 1
]
|
OQMD
|
1276641
|
La2Si2Sn
|
data_[La4Si4Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.4314]
_cell_length_b [6.2466]
_cell_length_c [9.1326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La2Si2Sn]
_chemical_formula_sum '[La4 Si4 Sn2]'
_cell_volume [252.7999]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.5000 0.2159 1
Si Si1 4 0.0000 0.1912 0.5000 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003315870
|
Pu2Tl2Se5
|
data_[Pu8Tl8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.2500]
_cell_length_b [7.8817]
_cell_length_c [7.8826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Pu2Tl2Se5]
_chemical_formula_sum '[Pu8 Tl8 Se20]'
_cell_volume [1009.5919]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 8 0.0000 0.1627 0.1624 1
Tl Tl1 8 0.2001 0.0000 0.5000 1
Se Se2 16 0.1129 0.1453 0.8555 1
Se Se3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001533337
|
Ge2OsPtC
|
data_[Ge2Os1Pt1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Os 2.2000 1.3000 0.6730
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3619]
_cell_length_b [4.3619]
_cell_length_c [3.9134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ge2OsPtC]
_chemical_formula_sum '[Ge2 Os1 Pt1 C1]'
_cell_volume [74.4565]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 2 0.0000 0.5000 0.0000 1
Os Os1 1 0.0000 0.0000 0.5000 1
Pt Pt2 1 0.5000 0.5000 0.5000 1
C C3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm003855546
|
PAu2Se
|
data_[P2Au4Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.1538]
_cell_length_b [4.1538]
_cell_length_c [8.0683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [PAu2Se]
_chemical_formula_sum '[P2 Au4 Se2]'
_cell_volume [139.2126]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.0000 0.0000 0.0000 1
Au Au1 2 0.0000 0.0000 0.5000 1
Au Au2 2 0.0000 0.5000 0.7500 1
Se Se3 2 0.0000 0.5000 0.2500 1
]
|
ALEX_PBE
|
agm002896767
|
Te2OsPb
|
data_[Te8Os4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Os 2.2000 1.3000 0.6730
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.0358]
_cell_length_b [7.0358]
_cell_length_c [10.8651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Te2OsPb]
_chemical_formula_sum '[Te8 Os4 Pb4]'
_cell_volume [537.8510]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 8 0.1767 0.2500 0.6250 1
Os Os1 4 0.0000 0.0000 0.5000 1
Pb Pb2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005177179
|
Ac2PrOsN5
|
data_[Ac8Pr4Os4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Pr 1.1300 1.8500 1.0600
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.0903]
_cell_length_b [7.0903]
_cell_length_c [11.9427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ac2PrOsN5]
_chemical_formula_sum '[Ac8 Pr4 Os4 N20]'
_cell_volume [600.3842]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 8 0.1769 0.3231 0.0000 1
Pr Pr1 4 0.0000 0.0000 0.2500 1
Os Os2 4 0.0000 0.5000 0.2500 1
N N3 16 0.1456 0.3544 0.3472 1
N N4 4 0.0000 0.0000 0.0000 1
]
|
OQMD
|
1416029
|
Na2Pd
|
data_[Na8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6310]
_cell_length_b [6.6310]
_cell_length_c [6.6310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2Pd]
_chemical_formula_sum '[Na8 Pd4]'
_cell_volume [291.5609]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Pd Pd1 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005970973
|
Ba(NaAu2)2
|
data_[Ba2Na4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0898]
_cell_length_b [4.8268]
_cell_length_c [19.1067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba(NaAu2)2]
_chemical_formula_sum '[Ba2 Na4 Au8]'
_cell_volume [377.1772]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Na Na1 4 0.0000 0.5000 0.1919 1
Au Au2 4 0.0000 0.0000 0.4262 1
Au Au3 4 0.0000 0.5000 0.3510 1
]
|
ALEX_SCAN
|
agm002192889
|
Zn
|
data_[Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.8369]
_cell_length_b [3.8369]
_cell_length_c [3.8369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Zn]
_chemical_formula_sum '[Zn4]'
_cell_volume [56.4842]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.5000 1
]
|
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