Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
|---|---|---|---|
ALEX_PBE
|
agm004880069
|
LaEr(PO4)2
|
data_[La1Er1P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.2759]
_cell_length_b [5.2759]
_cell_length_c [7.2099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [LaEr(PO4)2]
_chemical_formula_sum '[La1 Er1 P2 O8]'
_cell_volume [173.7982]
_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 0.0000 0.0000 0.0000 1
Er Er1 1 0.0000 0.0000 0.5000 1
P P2 2 0.3333 0.6667 0.7881 1
O O3 6 0.1736 0.3472 0.7144 1
O O4 2 0.3333 0.6667 0.0004 1
]
|
ALEX_PBE
|
agm003425648
|
AcAg3Sn2
|
data_[Ac4Ag12Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7071]
_cell_length_b [4.8013]
_cell_length_c [7.3161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AcAg3Sn2]
_chemical_formula_sum '[Ac4 Ag12 Sn8]'
_cell_volume [587.8588]
_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 0.1238 0.0000 0.1732 1
Ag Ag1 4 0.0681 0.0000 0.6726 1
Ag Ag2 4 0.1354 0.5000 0.5046 1
Ag Ag3 4 0.1930 0.5000 0.9116 1
Sn Sn4 4 0.0167 0.5000 0.8007 1
Sn Sn5 4 0.2294 0.0000 0.6869 1
]
|
ALEX_SCAN
|
agm002217694
|
KThAgTe3
|
data_[K2Th2Ag2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Th 1.3000 1.8000 1.0800
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6484]
_cell_length_b [4.4675]
_cell_length_c [11.0942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KThAgTe3]
_chemical_formula_sum '[K2 Th2 Ag2 Te6]'
_cell_volume [405.6600]
_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
[
K K0 2 0.2326 0.2500 0.6906 1
Th Th1 2 0.1993 0.7500 0.1647 1
Ag Ag2 2 0.4175 0.2500 0.4050 1
Te Te3 2 0.0671 0.7500 0.8643 1
Te Te4 2 0.2396 0.7500 0.4479 1
Te Te5 2 0.4426 0.2500 0.1589 1
]
|
OQMD
|
806803
|
TaAlFeAu
|
data_[Ta4Al4Fe4Au4]
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
Fe 1.8300 1.4000 0.8525
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2972]
_cell_length_b [6.2972]
_cell_length_c [6.2972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TaAlFeAu]
_chemical_formula_sum '[Ta4 Al4 Fe4 Au4]'
_cell_volume [249.7090]
_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 4 0.0000 0.0000 0.5000 1
Al Al1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.2500 0.2500 0.2500 1
Au Au3 4 0.2500 0.2500 0.7500 1
]
|
MP
|
mp-559376
|
Na2CaPO4F
|
data_[Na16Ca8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.4518]
_cell_length_b [7.1692]
_cell_length_c [10.7798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CaPO4F]
_chemical_formula_sum '[Na16 Ca8 P8 O32 F8]'
_cell_volume [952.8268]
_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
[
Na Na0 4 0.0900 0.2461 0.4131 1
Na Na1 4 0.1640 0.0234 0.7097 1
Na Na2 4 0.3305 0.0188 0.5678 1
Na Na3 4 0.4124 0.2273 0.3235 1
Ca Ca4 4 0.1727 0.0060 0.2229 1
Ca Ca5 4 0.3310 0.0123 0.0289 1
P P6 4 0.0842 0.7438 0.4393 1
P P7 4 0.4133 0.7406 0.3547 1
O O8 4 0.0351 0.2324 0.1667 1
O O9 4 0.0848 0.7488 0.5851 1
O O10 4 0.1404 0.5776 0.9164 1
O O11 4 0.1479 0.5675 0.4277 1
O O12 4 0.3504 0.5999 0.7551 1
O O13 4 0.3546 0.5501 0.3055 1
O O14 4 0.4138 0.7247 0.9985 1
O O15 4 0.4686 0.2318 0.1362 1
F F16 4 0.2414 0.2262 0.1215 1
F F17 4 0.2636 0.2303 0.3842 1
]
|
ALEX_PBE
|
agm002362618
|
K2DyF6
|
data_[K2Dy1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.5805]
_cell_length_b [6.5805]
_cell_length_c [4.8059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [K2DyF6]
_chemical_formula_sum '[K2 Dy1 F6]'
_cell_volume [180.2276]
_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 0.3333 0.6667 0.5000 1
Dy Dy1 1 0.0000 0.0000 0.0000 1
F F2 6 0.0000 0.2826 0.2448 1
]
|
ALEX_PBE
|
agm003409756
|
CsSc2S3
|
data_[Cs1Sc2S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [6.9290]
_cell_length_b [6.9290]
_cell_length_c [3.4382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CsSc2S3]
_chemical_formula_sum '[Cs1 Sc2 S3]'
_cell_volume [142.9549]
_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
Sc Sc1 2 0.3333 0.6667 0.0000 1
S S2 3 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm002724335
|
LaP2Os
|
data_[La4P8Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5836]
_cell_length_b [6.5836]
_cell_length_c [6.5836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaP2Os]
_chemical_formula_sum '[La4 P8 Os4]'
_cell_volume [285.3618]
_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 0.0000 1
P P1 8 0.2500 0.2500 0.2500 1
Os Os2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003456763
|
U(Ga2Ir)2
|
data_[U2Ga8Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ga 1.8100 1.3000 0.7600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.3417]
_cell_length_b [7.3417]
_cell_length_c [4.5350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [U(Ga2Ir)2]
_chemical_formula_sum '[U2 Ga8 Ir4]'
_cell_volume [244.4441]
_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
[
U U0 2 0.0000 0.0000 0.5000 1
Ga Ga1 8 0.0904 0.3358 0.0000 1
Ir Ir2 4 0.2370 0.7630 0.0000 1
]
|
ALEX_PBE
|
agm003531659
|
La8Tl2Au
|
data_[La16Tl4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.8773]
_cell_length_b [5.3862]
_cell_length_c [7.1017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La8Tl2Au]
_chemical_formula_sum '[La16 Tl4 Au2]'
_cell_volume [730.2731]
_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 0.0109 0.0000 0.7736 1
La La1 4 0.0893 0.5000 0.4600 1
La La2 4 0.1549 0.5000 0.9849 1
La La3 4 0.2095 0.0000 0.3046 1
Tl Tl4 4 0.1773 0.0000 0.7371 1
Au Au5 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
1442056
|
ZrH2O3
|
data_[Zr4H8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9544]
_cell_length_b [4.0206]
_cell_length_c [6.6710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrH2O3]
_chemical_formula_sum '[Zr4 H8 O12]'
_cell_volume [233.3632]
_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
[
Zr Zr0 4 0.0000 0.4884 0.7500 1
H H1 8 0.2318 0.2886 0.2343 1
O O2 8 0.1612 0.4943 0.1610 1
O O3 4 0.0000 0.0073 0.2500 1
]
|
JARVIS-DFT
|
JVASP-113665
|
LiBr
|
data_[Li2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.2325]
_cell_length_b [4.2325]
_cell_length_c [5.4850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [LiBr]
_chemical_formula_sum '[Li2 Br2]'
_cell_volume [98.2594]
_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 0.2500 1
Br Br1 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002995261
|
Mg(MnNi)2
|
data_[Mg2Mn4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.0336]
_cell_length_b [7.0336]
_cell_length_c [2.5420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mg(MnNi)2]
_chemical_formula_sum '[Mg2 Mn4 Ni4]'
_cell_volume [125.7579]
_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 0.0000 0.0000 1
Mn Mn1 4 0.1016 0.3984 0.0000 1
Ni Ni2 4 0.1900 0.6900 0.5000 1
]
|
ALEX_PBE
|
agm003682645
|
TlIn5Hg8
|
data_[Tl2In10Hg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.1380]
_cell_length_b [9.1380]
_cell_length_c [9.1808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [TlIn5Hg8]
_chemical_formula_sum '[Tl2 In10 Hg16]'
_cell_volume [766.6226]
_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
[
Tl Tl0 2 0.0000 0.5000 0.7500 1
In In1 8 0.1338 0.2549 0.1157 1
In In2 2 0.0000 0.0000 0.5000 1
Hg Hg3 8 0.0717 0.1644 0.7980 1
Hg Hg4 8 0.0821 0.3252 0.4401 1
]
|
ALEX_PBE
|
agm001456912
|
CsSrAs2Pb
|
data_[Cs1Sr1As2Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.7362]
_cell_length_b [5.7362]
_cell_length_c [6.1519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsSrAs2Pb]
_chemical_formula_sum '[Cs1 Sr1 As2 Pb1]'
_cell_volume [202.4193]
_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 0.5000 0.5000 0.0000 1
Sr Sr1 1 0.5000 0.5000 0.5000 1
As As2 2 0.0000 0.5000 0.0000 1
Pb Pb3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004225343
|
SrIrRu2
|
data_[Sr1Ir1Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ir 2.2000 1.3500 0.7650
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.8128]
_cell_length_b [3.7303]
_cell_length_c [7.1108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [SrIrRu2]
_chemical_formula_sum '[Sr1 Ir1 Ru2]'
_cell_volume [74.6117]
_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 0.5048 1
Ru Ru1 1 0.0000 0.0000 0.0040 1
Ru Ru2 1 0.5000 0.5000 0.1772 1
Ir Ir3 1 0.5000 0.5000 0.8141 1
]
|
ALEX_PBE
|
agm002471820
|
MgOs3F
|
data_[Mg1Os3F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Os 2.2000 1.3000 0.6730
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2504]
_cell_length_b [4.2504]
_cell_length_c [4.2504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgOs3F]
_chemical_formula_sum '[Mg1 Os3 F1]'
_cell_volume [76.7847]
_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
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Os Os1 3 0.0000 0.5000 0.5000 1
F F2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004981027
|
Pm6DyTm2Mg
|
data_[Pm24Dy4Tm8Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Dy 1.2200 1.7500 1.1310
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2992]
_cell_length_b [15.2235]
_cell_length_c [9.2215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pm6DyTm2Mg]
_chemical_formula_sum '[Pm24 Dy4 Tm8 Mg4]'
_cell_volume [1301.7842]
_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
[
Pm Pm0 8 0.0473 0.1730 0.9474 1
Pm Pm1 8 0.1021 0.3872 0.1034 1
Pm Pm2 8 0.2244 0.2161 0.3021 1
Dy Dy3 4 0.0000 0.0290 0.2500 1
Tm Tm4 8 0.2419 0.4481 0.4473 1
Mg Mg5 4 0.0000 0.4208 0.7500 1
]
|
ALEX_PBE
|
agm002895126
|
SrReMo2
|
data_[Sr4Re4Mo8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Re 1.9000 1.3500 0.7125
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.9624]
_cell_length_b [4.9624]
_cell_length_c [17.3958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [SrReMo2]
_chemical_formula_sum '[Sr4 Re4 Mo8]'
_cell_volume [428.3835]
_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
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
Re Re1 4 0.0000 0.0000 0.0000 1
Mo Mo2 8 0.0000 0.2500 0.1250 1
]
|
QE_TB
|
JQE-144495
|
Ba3Ga
|
data_[Ba3Ga1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5684]
_cell_length_b [4.9398]
_cell_length_c [7.4087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ba3Ga]
_chemical_formula_sum '[Ba3 Ga1]'
_cell_volume [189.7734]
_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 0.2099 0.5000 0.5882 1
Ba Ba1 1 0.5059 0.0000 0.1864 1
Ba Ba2 1 0.9061 0.5000 0.9843 1
Ga Ga3 1 0.7337 0.0000 0.6821 1
]
|
ALEX_PBE
|
agm004391595
|
ReTcAu2
|
data_[Re3Tc3Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Tc 1.9000 1.3500 0.7417
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.8167]
_cell_length_b [2.8167]
_cell_length_c [28.1956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ReTcAu2]
_chemical_formula_sum '[Re3 Tc3 Au6]'
_cell_volume [193.7271]
_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
[
Re Re0 3 -0.0000 -0.0000 0.5000 1
Tc Tc1 3 0.0000 0.0000 0.0000 1
Au Au2 6 0.0000 0.0000 0.2502 1
]
|
ALEX_PBE
|
agm002177637
|
BaP2
|
data_[Ba2P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7153]
_cell_length_b [3.7645]
_cell_length_c [9.0532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaP2]
_chemical_formula_sum '[Ba2 P4]'
_cell_volume [159.2248]
_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 0.0761 0.2500 0.7294 1
P P1 2 0.3698 0.7500 0.0211 1
P P2 2 0.4700 0.2500 0.4275 1
]
|
OQMD
|
576870
|
SmDyTi
|
data_[Sm4Dy4Ti4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1562]
_cell_length_b [7.1562]
_cell_length_c [7.1562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SmDyTi]
_chemical_formula_sum '[Sm4 Dy4 Ti4]'
_cell_volume [366.4751]
_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
[
Sm Sm0 4 0.0000 0.0000 0.0000 1
Dy Dy1 4 0.2500 0.2500 0.7500 1
Ti Ti2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_SCAN
|
agm002721211
|
Ba2CuP
|
data_[Ba8Cu4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6948]
_cell_length_b [7.6948]
_cell_length_c [7.6948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2CuP]
_chemical_formula_sum '[Ba8 Cu4 P4]'
_cell_volume [455.6029]
_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 0.2500 0.2500 0.2500 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
P P2 4 0.0000 0.0000 0.5000 1
]
|
OQMD
|
1615093
|
ZnInGa(TeS)2
|
data_[Zn2In2Ga2Te4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.1390]
_cell_length_b [11.1799]
_cell_length_c [5.9217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.2691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [ZnInGa(TeS)2]
_chemical_formula_sum '[Zn2 In2 Ga2 Te4 S4]'
_cell_volume [392.3506]
_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 2 0.0000 0.4867 0.0000 1
In In1 2 0.0000 0.9926 0.0000 1
Ga Ga2 2 0.0000 0.2623 0.5000 1
Te Te3 4 0.2128 0.6394 0.4753 1
S S4 4 0.2269 0.3648 0.9714 1
]
|
ALEX_PBE
|
agm003087492
|
KTiGa
|
data_[K1Ti1Ga1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.4421]
_cell_length_b [4.4421]
_cell_length_c [5.5800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [KTiGa]
_chemical_formula_sum '[K1 Ti1 Ga1]'
_cell_volume [95.3541]
_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 1 0.6667 0.3333 0.5000 1
Ti Ti1 1 0.3333 0.6667 0.0000 1
Ga Ga2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004288106
|
MgP2Os
|
data_[Mg2P4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.9329]
_cell_length_b [3.4907]
_cell_length_c [12.4315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [MgP2Os]
_chemical_formula_sum '[Mg2 P4 Os2]'
_cell_volume [127.2721]
_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 0.0000 0.5531 1
P P1 2 0.0000 0.0000 0.9425 1
P P2 2 0.0000 0.5000 0.7141 1
Os Os3 2 0.0000 0.5000 0.2902 1
]
|
ALEX_PBE
|
agm004375065
|
CrCuRu2
|
data_[Cr2Cu2Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6860]
_cell_length_b [2.6678]
_cell_length_c [4.6381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrCuRu2]
_chemical_formula_sum '[Cr2 Cu2 Ru4]'
_cell_volume [105.2419]
_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
[
Cr Cr0 2 0.0000 0.0000 0.5000 1
Cu Cu1 2 0.0000 0.5000 0.0000 1
Ru Ru2 4 0.2368 0.5000 0.7381 1
]
|
MP
|
mp-1211748
|
K3Ta2AsS11
|
data_[K12Ta8As4S44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.6306]
_cell_length_b [12.8434]
_cell_length_c [9.6630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K3Ta2AsS11]
_chemical_formula_sum '[K12 Ta8 As4 S44]'
_cell_volume [1790.6151]
_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
[
K K0 4 0.1147 0.4249 0.3329 1
K K1 4 0.3679 0.0669 0.1677 1
K K2 4 0.4914 0.4168 0.9236 1
Ta Ta3 4 0.0695 0.2707 0.9456 1
Ta Ta4 4 0.2570 0.2105 0.7614 1
As As5 4 0.3341 0.3493 0.4989 1
S S6 4 0.0017 0.4189 0.9985 1
S S7 4 0.0733 0.2947 0.6925 1
S S8 4 0.1725 0.0460 0.7046 1
S S9 4 0.1774 0.0963 0.9094 1
S S10 4 0.2013 0.2524 0.1425 1
S S11 4 0.2344 0.3351 0.9717 1
S S12 4 0.2686 0.1907 0.5087 1
S S13 4 0.2736 0.4006 0.6938 1
S S14 4 0.4035 0.1692 0.8496 1
S S15 4 0.4680 0.3028 0.2401 1
S S16 4 0.4883 0.3469 0.5931 1
]
|
ALEX_PBE
|
agm001138661
|
CeZnAu2
|
data_[Ce1Zn1Au2]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3631]
_cell_length_b [3.3631]
_cell_length_c [7.1574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CeZnAu2]
_chemical_formula_sum '[Ce1 Zn1 Au2]'
_cell_volume [80.9526]
_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
[
Ce Ce0 1 0.0000 0.0000 0.5000 1
Zn Zn1 1 0.0000 0.0000 0.0000 1
Au Au2 2 0.5000 0.5000 0.2096 1
]
|
ALEX_PBE
|
agm001997190
|
AcZrBr2
|
data_[Ac3Zr3Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Zr 1.3300 1.5500 0.8600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6987]
_cell_length_b [3.6987]
_cell_length_c [30.8313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [AcZrBr2]
_chemical_formula_sum '[Ac3 Zr3 Br6]'
_cell_volume [365.2841]
_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
[
Ac Ac0 3 -0.0000 -0.0000 0.5000 1
Zr Zr1 3 0.0000 0.0000 0.0000 1
Br Br2 6 0.0000 0.0000 0.0888 1
]
|
ALEX_PBE
|
agm005561863
|
Dy2Er3Ag2
|
data_[Dy4Er6Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.5763]
_cell_length_b [3.5763]
_cell_length_c [29.4123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Dy2Er3Ag2]
_chemical_formula_sum '[Dy4 Er6 Ag4]'
_cell_volume [376.1836]
_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
[
Dy Dy0 4 0.0000 0.0000 0.2918 1
Er Er1 4 0.0000 0.0000 0.1236 1
Er Er2 2 0.0000 0.0000 0.0000 1
Ag Ag3 4 0.0000 0.0000 0.4383 1
]
|
ALEX_PBE
|
agm006078138
|
H7PdPt4
|
data_[H28Pd4Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [13.7764]
_cell_length_b [5.7946]
_cell_length_c [5.4882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [H7PdPt4]
_chemical_formula_sum '[H28 Pd4 Pt16]'
_cell_volume [438.1157]
_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
[
H H0 16 0.1060 0.3057 0.0213 1
H H1 8 0.2116 0.0435 0.2500 1
H H2 4 0.0000 0.0478 0.2500 1
Pd Pd3 4 0.0000 0.3527 0.2500 1
Pt Pt4 8 0.1032 0.1298 0.7500 1
Pt Pt5 8 0.2039 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm002685065
|
ZnBH2
|
data_[Zn4B4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.8617]
_cell_length_b [4.8617]
_cell_length_c [4.8617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZnBH2]
_chemical_formula_sum '[Zn4 B4 H8]'
_cell_volume [114.9118]
_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
B B1 4 0.0000 0.0000 0.0000 1
H H2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm002229739
|
Ca2CePdO6
|
data_[Ca8Ce4Pd4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ce 1.1200 1.8500 1.0800
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2850]
_cell_length_b [8.2850]
_cell_length_c [8.2850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca2CePdO6]
_chemical_formula_sum '[Ca8 Ce4 Pd4 O24]'
_cell_volume [568.6932]
_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 8 0.2500 0.2500 0.2500 1
Ce Ce1 4 0.0000 0.0000 0.5000 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2391 1
]
|
ALEX_PBE
|
agm004413044
|
ReNiSe2
|
data_[Re2Ni2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9085]
_cell_length_b [3.1667]
_cell_length_c [5.2008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ReNiSe2]
_chemical_formula_sum '[Re2 Ni2 Se4]'
_cell_volume [129.1892]
_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 2 0.0000 0.5000 0.0000 1
Ni Ni1 2 0.0000 0.0000 0.5000 1
Se Se2 4 0.2180 0.0000 0.2381 1
]
|
ALEX_PBE
|
agm005120389
|
MgAl2Ir
|
data_[Mg3Al6Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2390]
_cell_length_b [4.2390]
_cell_length_c [13.9962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgAl2Ir]
_chemical_formula_sum '[Mg3 Al6 Ir3]'
_cell_volume [217.8039]
_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
[
Mg Mg0 3 0.0000 0.0000 0.4902 1
Al Al1 3 0.0000 0.0000 0.0430 1
Al Al2 3 0.0000 0.0000 0.2851 1
Ir Ir3 3 0.0000 0.0000 0.6818 1
]
|
OQMD
|
536302
|
Nd2InBi
|
data_[Nd8In4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7950]
_cell_length_b [7.7950]
_cell_length_c [7.7950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Nd2InBi]
_chemical_formula_sum '[Nd8 In4 Bi4]'
_cell_volume [473.6345]
_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 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.0000 1
Bi Bi2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002369114
|
CaHoFe2
|
data_[Ca2Ho2Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ho 1.2300 1.7500 1.0410
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.9888]
_cell_length_b [5.1764]
_cell_length_c [6.5514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaHoFe2]
_chemical_formula_sum '[Ca2 Ho2 Fe4]'
_cell_volume [169.1838]
_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 0.5000 1
Ho Ho1 2 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.0000 0.5000 0.3073 1
]
|
ALEX_PBE
|
agm004520232
|
Pm2DyAl4Pt3
|
data_[Pm2Dy1Al4Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2549]
_cell_length_b [4.2549]
_cell_length_c [11.5451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Pm2DyAl4Pt3]
_chemical_formula_sum '[Pm2 Dy1 Al4 Pt3]'
_cell_volume [209.0118]
_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
[
Pm Pm0 2 0.0000 0.5000 0.2275 1
Dy Dy1 1 0.0000 0.0000 0.5000 1
Al Al2 2 0.0000 0.5000 0.6681 1
Al Al3 1 0.0000 0.0000 0.0000 1
Al Al4 1 0.5000 0.5000 0.0000 1
Pt Pt5 2 0.0000 0.5000 0.8795 1
Pt Pt6 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004628849
|
La3Sm(YS3)2
|
data_[La6Sm2Y4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9824]
_cell_length_b [12.1201]
_cell_length_c [7.0621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3Sm(YS3)2]
_chemical_formula_sum '[La6 Sm2 Y4 S12]'
_cell_volume [563.9389]
_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 0.1648 0.5000 1
La La1 2 0.0000 0.5000 0.5000 1
Sm Sm2 2 0.0000 0.0000 0.0000 1
Y Y3 4 0.0000 0.3334 0.0000 1
S S4 8 0.2472 0.1692 0.2342 1
S S5 4 0.2388 0.5000 0.2324 1
]
|
ALEX_PBE
|
agm004813103
|
Nd4NiRuBr2
|
data_[Nd4Ni1Ru1Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0183]
_cell_length_b [4.0767]
_cell_length_c [8.2091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Nd4NiRuBr2]
_chemical_formula_sum '[Nd4 Ni1 Ru1 Br2]'
_cell_volume [225.1314]
_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
[
Nd Nd0 2 0.2315 0.5000 0.1923 1
Nd Nd1 2 0.2695 0.0000 0.8007 1
Ni Ni2 1 0.0000 0.0000 0.0000 1
Ru Ru3 1 0.5000 0.5000 0.0000 1
Br Br4 1 0.0000 0.5000 0.5000 1
Br Br5 1 0.5000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005165972
|
NdDy5Tm2Th
|
data_[Nd4Dy20Tm8Th4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Tm 1.2500 1.7500 1.0950
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.7140]
_cell_length_b [21.2433]
_cell_length_c [9.6951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NdDy5Tm2Th]
_chemical_formula_sum '[Nd4 Dy20 Tm8 Th4]'
_cell_volume [1176.8392]
_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 0.4044 0.9230 1
Dy Dy1 4 0.0000 0.0135 0.5162 1
Dy Dy2 4 0.0000 0.2675 0.8338 1
Dy Dy3 4 0.0000 0.3050 0.2154 1
Dy Dy4 4 0.0000 0.3933 0.5372 1
Dy Dy5 4 0.0000 0.4708 0.2429 1
Tm Tm6 4 0.0000 0.1124 0.8241 1
Tm Tm7 4 0.0000 0.1329 0.2072 1
Th Th8 4 0.0000 0.1903 0.5242 1
]
|
ALEX_PBE
|
agm005520361
|
Rh5Au3
|
data_[Rh20Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.2315]
_cell_length_b [10.2315]
_cell_length_c [5.0530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Rh5Au3]
_chemical_formula_sum '[Rh20 Au12]'
_cell_volume [528.9633]
_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
[
Rh Rh0 16 0.0630 0.2533 0.5000 1
Rh Rh1 4 0.0000 0.5000 0.2500 1
Au Au2 8 0.1867 0.3133 0.0000 1
Au Au3 4 0.0000 0.0000 0.2500 1
]
|
ALEX_SCAN
|
agm004423304
|
Te2AsPt
|
data_[Te2As1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4206]
_cell_length_b [3.4206]
_cell_length_c [7.1467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Te2AsPt]
_chemical_formula_sum '[Te2 As1 Pt1]'
_cell_volume [83.6214]
_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
[
Te Te0 2 0.0000 0.0000 0.2652 1
As As1 1 0.5000 0.5000 0.0000 1
Pt Pt2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005438917
|
ReHg4Mo
|
data_[Re4Hg16Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Hg 2.0000 1.5000 1.2450
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8494]
_cell_length_b [7.8494]
_cell_length_c [7.8494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ReHg4Mo]
_chemical_formula_sum '[Re4 Hg16 Mo4]'
_cell_volume [483.6253]
_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
[
Re Re0 4 0.0000 0.0000 0.0000 1
Hg Hg1 16 0.1251 0.1251 0.6251 1
Mo Mo2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm005067536
|
RbMnCuCl5
|
data_[Rb4Mn4Cu4Cl20]
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
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5495]
_cell_length_b [11.5302]
_cell_length_c [9.3145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbMnCuCl5]
_chemical_formula_sum '[Rb4 Mn4 Cu4 Cl20]'
_cell_volume [848.5991]
_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
[
Rb Rb0 4 0.0000 0.3392 0.7500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.3094 0.2500 1
Cl Cl3 8 0.0907 0.1950 0.0927 1
Cl Cl4 8 0.2025 0.4300 0.4218 1
Cl Cl5 4 0.0000 0.0570 0.7500 1
]
|
ALEX_PBE
|
agm001847484
|
TmSnBi
|
data_[Tm2Sn2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.3626]
_cell_length_b [3.3626]
_cell_length_c [16.5478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [TmSnBi]
_chemical_formula_sum '[Tm2 Sn2 Bi2]'
_cell_volume [187.1090]
_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
[
Tm Tm0 2 0.0000 0.0000 0.7606 1
Sn Sn1 2 0.0000 0.0000 0.1377 1
Bi Bi2 2 0.0000 0.0000 0.9518 1
]
|
ALEX_PBE
|
agm003359342
|
La3Ga9Co2
|
data_[La6Ga18Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3531]
_cell_length_b [9.6998]
_cell_length_c [12.6534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La3Ga9Co2]
_chemical_formula_sum '[La6 Ga18 Co4]'
_cell_volume [534.2762]
_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 0.0000 0.1938 1
La La1 2 0.0000 0.0000 0.5000 1
Ga Ga2 8 0.0000 0.2816 0.3733 1
Ga Ga3 8 0.0000 0.3580 0.1540 1
Ga Ga4 2 0.0000 0.5000 0.5000 1
Co Co5 4 0.0000 0.1911 0.0000 1
]
|
ALEX_PBE
|
agm004630907
|
CaTb3(Pm3Y)2
|
data_[Ca2Tb6Pm12Y4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tb 1.1000 1.7500 0.9815
Pm 1.1300 1.8500 1.1100
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3005]
_cell_length_b [10.9120]
_cell_length_c [11.9463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTb3(Pm3Y)2]
_chemical_formula_sum '[Ca2 Tb6 Pm12 Y4]'
_cell_volume [808.6954]
_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
Tb Tb1 4 0.0000 0.1663 0.5000 1
Tb Tb2 2 0.0000 0.5000 0.5000 1
Pm Pm3 8 0.2454 0.3302 0.7468 1
Pm Pm4 4 0.2453 0.5000 0.2538 1
Y Y5 4 0.0000 0.3333 0.0000 1
]
|
ALEX_PBE
|
agm005545898
|
Nd5Th
|
data_[Nd5Th1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6577]
_cell_length_b [3.6577]
_cell_length_c [18.0102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Nd5Th]
_chemical_formula_sum '[Nd5 Th1]'
_cell_volume [208.6682]
_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
[
Nd Nd0 2 0.3333 0.6667 0.6665 1
Nd Nd1 2 0.3333 0.6667 0.1604 1
Nd Nd2 1 0.0000 0.0000 0.5000 1
Th Th3 1 0.0000 0.0000 0.0000 1
]
|
OQMD
|
824167
|
Be2TlRe
|
data_[Be8Tl4Re4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Tl 1.6200 1.9000 1.3325
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1553]
_cell_length_b [6.1553]
_cell_length_c [6.1553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Be2TlRe]
_chemical_formula_sum '[Be8 Tl4 Re4]'
_cell_volume [233.2110]
_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
Be Be1 4 0.2500 0.2500 0.2500 1
Tl Tl2 4 0.0000 0.0000 0.5000 1
Re Re3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm005101347
|
ZrUCuSe6
|
data_[Zr1U1Cu1Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
U 1.3800 1.7500 0.9913
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.5078]
_cell_length_b [6.5078]
_cell_length_c [6.2900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [ZrUCuSe6]
_chemical_formula_sum '[Zr1 U1 Cu1 Se6]'
_cell_volume [230.7023]
_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
[
Zr Zr0 1 0.3333 0.6667 0.5000 1
U U1 1 0.0000 0.0000 0.0000 1
Cu Cu2 1 0.6667 0.3333 0.5000 1
Se Se3 6 0.3363 0.0079 0.7411 1
]
|
OQMD
|
450821
|
SbIrRh2
|
data_[Sb4Ir4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3252]
_cell_length_b [6.3252]
_cell_length_c [6.3252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SbIrRh2]
_chemical_formula_sum '[Sb4 Ir4 Rh8]'
_cell_volume [253.0569]
_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
[
Sb Sb0 4 0.0000 0.0000 0.0000 1
Ir Ir1 4 0.0000 0.0000 0.5000 1
Rh Rh2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm002953273
|
Al2CoPd2
|
data_[Al4Co2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.0914]
_cell_length_b [7.0914]
_cell_length_c [2.8970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Al2CoPd2]
_chemical_formula_sum '[Al4 Co2 Pd4]'
_cell_volume [145.6836]
_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
[
Al Al0 4 0.1483 0.3517 0.0000 1
Co Co1 2 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.1507 0.6507 0.5000 1
]
|
ALEX_PBE
|
agm005006249
|
KSrPtO2
|
data_[K4Sr4Pt4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.6141]
_cell_length_b [13.1588]
_cell_length_c [5.3066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [KSrPtO2]
_chemical_formula_sum '[K4 Sr4 Pt4 O8]'
_cell_volume [531.6754]
_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
[
K K0 4 0.0000 0.2500 0.5043 1
Sr Sr1 4 0.2500 0.0000 0.0000 1
Pt Pt2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0912 0.7931 1
]
|
ALEX_PBE
|
agm002085226
|
HSeBr2
|
data_[H2Se2Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.1286]
_cell_length_b [3.3246]
_cell_length_c [4.8295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HSeBr2]
_chemical_formula_sum '[H2 Se2 Br4]'
_cell_volume [226.8254]
_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
[
H H0 2 0.0293 0.0000 0.2668 1
Se Se1 2 0.0961 0.0000 0.5150 1
Br Br2 2 0.2287 0.0000 0.1866 1
Br Br3 2 0.4463 0.5000 0.8195 1
]
|
ALEX_PBE
|
agm003489241
|
Ho6CuHg2
|
data_[Ho12Cu2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.9906]
_cell_length_b [7.1084]
_cell_length_c [14.8745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ho6CuHg2]
_chemical_formula_sum '[Ho12 Cu2 Hg4]'
_cell_volume [527.6727]
_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 0.0000 0.2436 0.8388 1
Ho Ho1 4 0.0000 0.2635 0.5000 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Hg Hg3 4 0.0000 0.0000 0.3334 1
]
|
OQMD
|
764443
|
HfCoNiB
|
data_[Hf4Co4Ni4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7299]
_cell_length_b [5.7299]
_cell_length_c [5.7299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HfCoNiB]
_chemical_formula_sum '[Hf4 Co4 Ni4 B4]'
_cell_volume [188.1254]
_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 4 0.0000 0.0000 0.5000 1
Co Co1 4 0.2500 0.2500 0.2500 1
Ni Ni2 4 0.2500 0.2500 0.7500 1
B B3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005025003
|
BaNaSnS3
|
data_[Ba2Na2Sn2S6]
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
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5707]
_cell_length_b [4.3375]
_cell_length_c [10.2908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaNaSnS3]
_chemical_formula_sum '[Ba2 Na2 Sn2 S6]'
_cell_volume [318.7367]
_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 0.0177 0.7500 0.7041 1
Na Na1 2 0.4593 0.2500 0.6059 1
Sn Sn2 2 0.3541 0.2500 0.0872 1
S S3 2 0.1363 0.7500 0.0653 1
S S4 2 0.2351 0.7500 0.4876 1
S S5 2 0.3582 0.2500 0.8458 1
]
|
ALEX_PBE
|
agm005130264
|
Ca2TlGe2Rh5
|
data_[Ca4Tl2Ge4Rh10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [10.0383]
_cell_length_b [10.0383]
_cell_length_c [3.5299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ca2TlGe2Rh5]
_chemical_formula_sum '[Ca4 Tl2 Ge4 Rh10]'
_cell_volume [355.7015]
_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 4 0.1738 0.3262 0.0000 1
Tl Tl1 2 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.1247 0.6247 0.0000 1
Rh Rh3 8 0.0687 0.7863 0.5000 1
Rh Rh4 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004391904
|
ReHg2Mo
|
data_[Re3Hg6Mo3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Hg 2.0000 1.5000 1.2450
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.9614]
_cell_length_b [2.9614]
_cell_length_c [29.7729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ReHg2Mo]
_chemical_formula_sum '[Re3 Hg6 Mo3]'
_cell_volume [226.1224]
_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
[
Re Re0 3 0.0000 0.0000 0.7590 1
Hg Hg1 3 0.0000 0.0000 0.0071 1
Hg Hg2 3 0.0000 0.0000 0.2430 1
Mo Mo3 3 0.0000 0.0000 0.4910 1
]
|
ALEX_PBE
|
agm002450451
|
Sr3PbCl
|
data_[Sr3Pb1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.6725]
_cell_length_b [5.6725]
_cell_length_c [5.6725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Sr3PbCl]
_chemical_formula_sum '[Sr3 Pb1 Cl1]'
_cell_volume [182.5233]
_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 3 0.0000 0.0000 0.5000 1
Pb Pb1 1 0.5000 0.5000 0.5000 1
Cl Cl2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004431878
|
Cr2CoAg
|
data_[Cr4Co2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.1167]
_cell_length_b [4.2963]
_cell_length_c [8.2184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Cr2CoAg]
_chemical_formula_sum '[Cr4 Co2 Ag2]'
_cell_volume [110.0440]
_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
[
Cr Cr0 2 0.0000 0.0000 0.0001 1
Cr Cr1 2 0.0000 0.5000 0.7299 1
Co Co2 2 0.0000 0.5000 0.2681 1
Ag Ag3 2 0.0000 0.0000 0.5019 1
]
|
ALEX_PBE
|
agm004646476
|
Cs3Zr(BiTe3)2
|
data_[Cs6Zr2Bi4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0132]
_cell_length_b [13.8946]
_cell_length_c [9.1508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Zr(BiTe3)2]
_chemical_formula_sum '[Cs6 Zr2 Bi4 Te12]'
_cell_volume [974.3490]
_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
[
Cs Cs0 4 0.0000 0.1724 0.5000 1
Cs Cs1 2 0.0000 0.5000 0.5000 1
Zr Zr2 2 0.0000 0.0000 0.0000 1
Bi Bi3 4 0.0000 0.3341 0.0000 1
Te Te4 8 0.2179 0.1568 0.1844 1
Te Te5 4 0.2499 0.5000 0.1869 1
]
|
ALEX_PBE
|
agm005050866
|
BaBeVO4
|
data_[Ba4Be4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Be 1.5700 1.0500 0.5900
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8662]
_cell_length_b [7.8662]
_cell_length_c [7.8662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaBeVO4]
_chemical_formula_sum '[Ba4 Be4 V4 O16]'
_cell_volume [486.7444]
_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 0.0000 0.5000 1
Be Be1 4 0.0000 0.0000 0.0000 1
V V2 4 0.2500 0.2500 0.2500 1
O O3 16 0.1187 0.3813 0.3813 1
]
|
ALEX_PBE
|
agm001306580
|
TbCeSiAu
|
data_[Tb4Ce4Si4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2520]
_cell_length_b [7.2520]
_cell_length_c [7.2520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TbCeSiAu]
_chemical_formula_sum '[Tb4 Ce4 Si4 Au4]'
_cell_volume [381.3863]
_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
[
Tb Tb0 4 0.0000 0.0000 0.5000 1
Ce Ce1 4 0.0000 0.0000 0.0000 1
Si Si2 4 0.2500 0.2500 0.7500 1
Au Au3 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm001942408
|
Zr2BSb
|
data_[Zr6B3Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5549]
_cell_length_b [3.5549]
_cell_length_c [21.2209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr2BSb]
_chemical_formula_sum '[Zr6 B3 Sb3]'
_cell_volume [232.2486]
_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
[
Zr Zr0 6 0.0000 0.0000 0.7273 1
B B1 3 0.0000 0.0000 0.0000 1
Sb Sb2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001592485
|
CrCoSeO2
|
data_[Cr1Co1Se1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6771]
_cell_length_b [3.6771]
_cell_length_c [5.5064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CrCoSeO2]
_chemical_formula_sum '[Cr1 Co1 Se1 O2]'
_cell_volume [74.4538]
_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
[
Cr Cr0 1 0.0000 0.0000 0.5000 1
Co Co1 1 0.5000 0.5000 0.0000 1
Se Se2 1 0.5000 0.5000 0.5000 1
O O3 2 0.0000 0.5000 0.0000 1
]
|
MP
|
mp-1104803
|
Dy(AlC)3
|
data_[Dy2Al6C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4337]
_cell_length_b [3.4337]
_cell_length_c [17.3485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Dy(AlC)3]
_chemical_formula_sum '[Dy2 Al6 C6]'
_cell_volume [177.1447]
_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
[
Dy Dy0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.3333 0.6667 0.3663 1
Al Al2 2 0.3333 0.6667 0.7500 1
C C3 4 0.3333 0.6667 0.9069 1
C C4 2 0.3333 0.6667 0.2500 1
]
|
ALEX_PBE
|
agm004200490
|
AlNi2Ag
|
data_[Al3Ni6Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.7409]
_cell_length_b [2.7409]
_cell_length_c [25.1465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AlNi2Ag]
_chemical_formula_sum '[Al3 Ni6 Ag3]'
_cell_volume [163.5998]
_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
[
Al Al0 3 0.0000 0.0000 0.2590 1
Ni Ni1 3 0.0000 0.0000 0.7431 1
Ni Ni2 3 0.0000 0.0000 0.9993 1
Ag Ag3 3 0.0000 0.0000 0.4986 1
]
|
ALEX_PBE
|
agm002432664
|
SiC3I
|
data_[Si1C3I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9213]
_cell_length_b [3.9213]
_cell_length_c [3.9213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SiC3I]
_chemical_formula_sum '[Si1 C3 I1]'
_cell_volume [60.2953]
_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
[
Si Si0 1 0.0000 0.0000 0.0000 1
C C1 3 0.0000 0.0000 0.5000 1
I I2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005663601
|
Rb3(InSn2)2
|
data_[Rb6In4Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5499]
_cell_length_b [4.8871]
_cell_length_c [10.2927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3(InSn2)2]
_chemical_formula_sum '[Rb6 In4 Sn8]'
_cell_volume [731.8650]
_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 0.1638 0.5000 0.1648 1
Rb Rb1 2 0.0000 0.0000 0.5000 1
In In2 4 0.0982 0.5000 0.7657 1
Sn Sn3 4 0.0711 0.0000 0.9033 1
Sn Sn4 4 0.2423 0.5000 0.5765 1
]
|
OQMD
|
384536
|
AcLa2Te
|
data_[Ac4La8Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2001]
_cell_length_b [8.2001]
_cell_length_c [8.2001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AcLa2Te]
_chemical_formula_sum '[Ac4 La8 Te4]'
_cell_volume [551.3966]
_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 8 0.2500 0.2500 0.2500 1
Ac Ac1 4 0.0000 0.0000 0.5000 1
Te Te2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002659704
|
BaScCl2
|
data_[Ba4Sc4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6450]
_cell_length_b [7.6450]
_cell_length_c [7.6450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaScCl2]
_chemical_formula_sum '[Ba4 Sc4 Cl8]'
_cell_volume [446.8232]
_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 0.0000 0.5000 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm001455450
|
MgNiTe2O
|
data_[Mg1Ni1Te2O1]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8278]
_cell_length_b [4.8278]
_cell_length_c [4.8755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgNiTe2O]
_chemical_formula_sum '[Mg1 Ni1 Te2 O1]'
_cell_volume [113.6376]
_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
[
Mg Mg0 1 0.0000 0.0000 0.5000 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
Te Te2 2 0.0000 0.5000 0.0000 1
O O3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004198165
|
Ag2SbBr
|
data_[Ag2Sb1Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4252]
_cell_length_b [3.4252]
_cell_length_c [7.8373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ag2SbBr]
_chemical_formula_sum '[Ag2 Sb1 Br1]'
_cell_volume [91.9451]
_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
[
Ag Ag0 2 0.0000 0.0000 0.2555 1
Sb Sb1 1 0.5000 0.5000 0.5000 1
Br Br2 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005125067
|
TbHfP2
|
data_[Tb3Hf3P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Hf 1.3000 1.5500 0.8500
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7802]
_cell_length_b [3.7802]
_cell_length_c [19.9062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TbHfP2]
_chemical_formula_sum '[Tb3 Hf3 P6]'
_cell_volume [246.3447]
_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 0.5040 1
Hf Hf1 3 0.0000 0.0000 0.3296 1
P P2 3 0.0000 0.0000 0.7420 1
P P3 3 0.0000 0.0000 0.9244 1
]
|
ALEX_PBE
|
agm001134078
|
Ce2AgN
|
data_[Ce2Ag1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0509]
_cell_length_b [3.0509]
_cell_length_c [7.9352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ce2AgN]
_chemical_formula_sum '[Ce2 Ag1 N1]'
_cell_volume [73.8614]
_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
[
Ce Ce0 2 0.0000 0.0000 0.1847 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
N N2 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001273269
|
ThVP
|
data_[Th1V1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.1345]
_cell_length_b [4.1345]
_cell_length_c [4.0747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [ThVP]
_chemical_formula_sum '[Th1 V1 P1]'
_cell_volume [60.3215]
_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
[
Th Th0 1 0.6667 0.3333 0.5000 1
V V1 1 0.0000 0.0000 0.0000 1
P P2 1 0.3333 0.6667 0.0000 1
]
|
OQMD
|
1350522
|
Sm3Nb3(MoN6)2
|
data_[Sm24Nb24Mo16N96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Nb 1.6000 1.4500 0.8200
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.9282]
_cell_length_b [12.9282]
_cell_length_c [12.9282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Sm3Nb3(MoN6)2]
_chemical_formula_sum '[Sm24 Nb24 Mo16 N96]'
_cell_volume [2160.7733]
_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
[
Sm Sm0 24 0.0000 0.2500 0.1250 1
Nb Nb1 24 0.0000 0.2500 0.3750 1
Mo Mo2 16 0.0000 0.0000 0.0000 1
N N3 96 0.0301 0.0520 0.6458 1
]
|
ALEX_PBE
|
agm004827557
|
Li2NpScS4
|
data_[Li2Np1Sc1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Np 1.3600 1.7500 1.0000
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.5246]
_cell_length_b [3.8137]
_cell_length_c [6.5938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2NpScS4]
_chemical_formula_sum '[Li2 Np1 Sc1 S4]'
_cell_volume [154.3921]
_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
[
Li Li0 1 0.5000 0.0000 0.0000 1
Li Li1 1 0.5000 0.5000 0.5000 1
Sc Sc2 1 0.0000 0.0000 0.5000 1
Np Np3 1 0.0000 0.5000 0.0000 1
S S4 2 0.2442 0.5000 0.7374 1
S S5 2 0.2507 0.0000 0.2620 1
]
|
ALEX_PBE
|
agm001553781
|
Mn2HgTeP
|
data_[Mn2Hg1Te1P1]
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
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0560]
_cell_length_b [5.0560]
_cell_length_c [5.5484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mn2HgTeP]
_chemical_formula_sum '[Mn2 Hg1 Te1 P1]'
_cell_volume [141.8313]
_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
[
Mn Mn0 2 0.0000 0.5000 0.0000 1
Hg Hg1 1 0.5000 0.5000 0.0000 1
Te Te2 1 0.5000 0.5000 0.5000 1
P P3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001445742
|
Sr2InSbCl
|
data_[Sr2In1Sb1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.3940]
_cell_length_b [6.3940]
_cell_length_c [5.1390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sr2InSbCl]
_chemical_formula_sum '[Sr2 In1 Sb1 Cl1]'
_cell_volume [210.1016]
_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 0.5000 0.0000 1
In In1 1 0.0000 0.0000 0.0000 1
Sb Sb2 1 0.5000 0.5000 0.5000 1
Cl Cl3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002010946
|
CsGd2Co
|
data_[Cs3Gd6Co3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9931]
_cell_length_b [3.9931]
_cell_length_c [32.3356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsGd2Co]
_chemical_formula_sum '[Cs3 Gd6 Co3]'
_cell_volume [446.5202]
_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
[
Cs Cs0 3 0.0000 0.0000 0.0000 1
Gd Gd1 6 0.0000 0.0000 0.8766 1
Co Co2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003052039
|
ScAgC
|
data_[Sc1Ag1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2615]
_cell_length_b [3.2615]
_cell_length_c [4.3575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ScAgC]
_chemical_formula_sum '[Sc1 Ag1 C1]'
_cell_volume [46.3511]
_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
[
Sc Sc0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
C C2 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003558794
|
Pr3PuSe4
|
data_[Pr6Pu2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Pu 1.2800 1.7500 0.9675
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.5153]
_cell_length_b [11.9820]
_cell_length_c [4.2173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Pr3PuSe4]
_chemical_formula_sum '[Pr6 Pu2 Se8]'
_cell_volume [430.2983]
_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
[
Pr Pr0 4 0.2500 0.2500 0.0000 1
Pr Pr1 2 0.0000 0.5000 0.5000 1
Pu Pu2 2 0.0000 0.0000 0.5000 1
Se Se3 4 0.0000 0.2464 0.5000 1
Se Se4 4 0.2429 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004596695
|
Ac6Rh3Se2Br
|
data_[Ac12Rh6Se4Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Rh 2.2800 1.3500 0.7450
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.0322]
_cell_length_b [4.3114]
_cell_length_c [9.3256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac6Rh3Se2Br]
_chemical_formula_sum '[Ac12 Rh6 Se4 Br2]'
_cell_volume [760.3677]
_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 0.0073 0.0000 0.7226 1
Ac Ac1 4 0.1615 0.5000 0.5956 1
Ac Ac2 4 0.1776 0.5000 0.0687 1
Rh Rh3 4 0.1658 0.0000 0.8308 1
Rh Rh4 2 0.0000 0.5000 0.5000 1
Se Se5 4 0.1638 0.0000 0.3263 1
Br Br6 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm002863813
|
Na2AlSb
|
data_[Na8Al4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.3039]
_cell_length_b [4.3039]
_cell_length_c [22.4035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Na2AlSb]
_chemical_formula_sum '[Na8 Al4 Sb4]'
_cell_volume [414.9995]
_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 0.2498 0.2500 0.1250 1
Al Al1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003636572
|
Zr2CuH
|
data_[Zr8Cu4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.4466]
_cell_length_b [5.9801]
_cell_length_c [12.2357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr2CuH]
_chemical_formula_sum '[Zr8 Cu4 H4]'
_cell_volume [252.1861]
_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
[
Zr Zr0 4 0.0000 0.2399 0.5000 1
Zr Zr1 4 0.0000 0.5000 0.2159 1
Cu Cu2 4 0.0000 0.0000 0.1146 1
H H3 4 0.0000 0.0000 0.3753 1
]
|
ALEX_SCAN
|
agm004367229
|
CuAg2Ir
|
data_[Cu1Ag2Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6065]
_cell_length_b [4.6065]
_cell_length_c [2.7928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CuAg2Ir]
_chemical_formula_sum '[Cu1 Ag2 Ir1]'
_cell_volume [59.2630]
_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
[
Cu Cu0 1 0.0000 0.0000 0.5000 1
Ag Ag1 2 0.0000 0.5000 0.0000 1
Ir Ir2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001509067
|
CaYRu2Pb
|
data_[Ca1Y1Ru2Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Ru 2.2000 1.3000 0.6610
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9490]
_cell_length_b [4.9490]
_cell_length_c [5.7291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaYRu2Pb]
_chemical_formula_sum '[Ca1 Y1 Ru2 Pb1]'
_cell_volume [140.3167]
_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
Y Y1 1 0.0000 0.0000 0.0000 1
Ru Ru2 2 0.0000 0.5000 0.0000 1
Pb Pb3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004627395
|
K2In3PbBr6
|
data_[K4In6Pb2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7811]
_cell_length_b [13.6987]
_cell_length_c [8.7252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2In3PbBr6]
_chemical_formula_sum '[K4 In6 Pb2 Br12]'
_cell_volume [883.6499]
_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
[
K K0 4 0.0000 0.3356 0.0000 1
In In1 4 0.0000 0.1730 0.5000 1
In In2 2 0.0000 0.5000 0.5000 1
Pb Pb3 2 0.0000 0.0000 0.0000 1
Br Br4 8 0.2334 0.8424 0.2275 1
Br Br5 4 0.2324 0.0000 0.7610 1
]
|
ALEX_PBE
|
agm004246423
|
BaCa2Rh
|
data_[Ba2Ca4Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.6085]
_cell_length_b [5.0131]
_cell_length_c [15.8093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaCa2Rh]
_chemical_formula_sum '[Ba2 Ca4 Rh2]'
_cell_volume [285.9848]
_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 0.5000 0.1615 1
Ca Ca1 2 0.0000 0.0000 0.9950 1
Ca Ca2 2 0.0000 0.5000 0.8493 1
Rh Rh3 2 0.0000 0.0000 0.4942 1
]
|
ALEX_PBE
|
agm003606817
|
CoGeH
|
data_[Co4Ge4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.8791]
_cell_length_b [3.7658]
_cell_length_c [7.1257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoGeH]
_chemical_formula_sum '[Co4 Ge4 H4]'
_cell_volume [130.9252]
_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
[
Co Co0 4 0.1380 0.2500 0.7930 1
Ge Ge1 4 0.1470 0.2500 0.1321 1
H H2 4 0.0723 0.7500 0.3963 1
]
|
ALEX_PBE
|
agm005999750
|
Sr8ZnPd2
|
data_[Sr8Zn1Pd2]
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
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [9.6702]
_cell_length_b [9.6702]
_cell_length_c [6.4400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr8ZnPd2]
_chemical_formula_sum '[Sr8 Zn1 Pd2]'
_cell_volume [521.5402]
_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 6 0.1610 0.3220 0.7469 1
Sr Sr1 2 0.3333 0.6667 0.2481 1
Zn Zn2 1 0.0000 0.0000 0.0000 1
Pd Pd3 2 0.3333 0.6667 0.7499 1
]
|
ALEX_PBE
|
agm005466193
|
ZrSi5
|
data_[Zr1Si5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8868]
_cell_length_b [2.8868]
_cell_length_c [11.3480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrSi5]
_chemical_formula_sum '[Zr1 Si5]'
_cell_volume [94.5693]
_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
[
Zr Zr0 1 0.5000 0.5000 0.0000 1
Si Si1 2 0.0000 0.0000 0.1817 1
Si Si2 2 0.5000 0.5000 0.3516 1
Si Si3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002860177
|
KMn2N
|
data_[K8Mn16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.9831]
_cell_length_b [8.9831]
_cell_length_c [8.9831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [KMn2N]
_chemical_formula_sum '[K8 Mn16 N8]'
_cell_volume [724.8969]
_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
[
K K0 8 0.0000 0.0000 0.5000 1
Mn Mn1 16 0.1250 0.1250 0.1250 1
N N2 8 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001437290
|
Ti2TlAgHg
|
data_[Ti2Tl1Ag1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9891]
_cell_length_b [4.9891]
_cell_length_c [5.1056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ti2TlAgHg]
_chemical_formula_sum '[Ti2 Tl1 Ag1 Hg1]'
_cell_volume [127.0864]
_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
[
Ti Ti0 2 0.0000 0.5000 0.0000 1
Tl Tl1 1 0.0000 0.0000 0.5000 1
Ag Ag2 1 0.0000 0.0000 0.0000 1
Hg Hg3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004683971
|
K3Pm3RhO8
|
data_[K9Pm9Rh3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pm 1.1300 1.8500 1.1100
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.9698]
_cell_length_b [6.9698]
_cell_length_c [18.8756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K3Pm3RhO8]
_chemical_formula_sum '[K9 Pm9 Rh3 O24]'
_cell_volume [794.0827]
_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
Pm Pm1 9 0.0000 0.5000 0.0000 1
Rh Rh2 3 -0.0000 -0.0000 0.0000 1
O O3 18 0.0333 0.5167 0.7252 1
O O4 6 0.0000 0.0000 0.2701 1
]
|
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