ids
stringlengths 4
10
| material_id
stringlengths 4
10
| pretty_formula
stringlengths 1
17
| cif
stringlengths 689
1.73k
| cif.conv
stringlengths 696
5.07k
| pos
listlengths 1
20
| cell
listlengths 3
3
| atomic_numbers
listlengths 1
20
| pbc
listlengths 3
3
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
11.8
| e_above_hull
float64 0
0.08
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| elements
listlengths 1
7
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-10963
|
mp-10963
|
Ag2SnHgSe4
|
# generated using pymatgen
data_Ag2SnHgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17152800
_cell_length_b 7.57492000
_cell_length_c 8.62467000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2SnHgSe4
_chemical_formula_sum 'Ag4 Sn2 Hg2 Se8'
_cell_volume 468.52442448
_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
Ag Ag0 1 0.49168900 0.82560000 0.74718000 1
Ag Ag1 1 0.99168900 0.17440000 0.24718000 1
Ag Ag2 1 0.99168900 0.17440000 0.75282000 1
Ag Ag3 1 0.49168900 0.82560000 0.25282000 1
Sn Sn4 1 0.47885300 0.33248200 0.50000000 1
Sn Sn5 1 0.97885300 0.66751800 0.00000000 1
Hg Hg6 1 0.97648900 0.65030000 0.50000000 1
Hg Hg7 1 0.47648900 0.34970000 0.00000000 1
Se Se8 1 0.35952300 0.65480900 0.50000000 1
Se Se9 1 0.85952300 0.34519100 0.00000000 1
Se Se10 1 0.84179500 0.31853600 0.50000000 1
Se Se11 1 0.34179500 0.68146400 0.00000000 1
Se Se12 1 0.86248200 0.83900400 0.75657600 1
Se Se13 1 0.86248200 0.83900400 0.24342400 1
Se Se14 1 0.36248200 0.16099600 0.25657600 1
Se Se15 1 0.36248200 0.16099600 0.74342400 1
|
# generated using pymatgen
data_Ag2SnHgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17152800
_cell_length_b 7.57492000
_cell_length_c 8.62467000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2SnHgSe4
_chemical_formula_sum 'Ag4 Sn2 Hg2 Se8'
_cell_volume 468.52442448
_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
Ag Ag0 1 0.49168900 0.82560000 0.25282000 1.0
Ag Ag1 1 0.99168900 0.17440000 0.75282000 1.0
Ag Ag2 1 0.99168900 0.17440000 0.24718000 1.0
Ag Ag3 1 0.49168900 0.82560000 0.74718000 1.0
Sn Sn4 1 0.47885300 0.33248200 0.50000000 1.0
Sn Sn5 1 0.97885300 0.66751800 0.00000000 1.0
Hg Hg6 1 0.97648900 0.65030000 0.50000000 1.0
Hg Hg7 1 0.47648900 0.34970000 0.00000000 1.0
Se Se8 1 0.35952300 0.65480900 0.50000000 1.0
Se Se9 1 0.85952300 0.34519100 0.00000000 1.0
Se Se10 1 0.84179500 0.31853600 0.50000000 1.0
Se Se11 1 0.34179500 0.68146400 0.00000000 1.0
Se Se12 1 0.86248200 0.83900400 0.24342400 1.0
Se Se13 1 0.86248200 0.83900400 0.75657600 1.0
Se Se14 1 0.36248200 0.16099600 0.74342400 1.0
Se Se15 1 0.36248200 0.16099600 0.25657600 1.0
|
[
[
3.5261614307919995,
6.253853952,
6.4441809306
],
[
7.111925430792001,
1.3210660479999998,
2.131845930600001
],
[
7.111925430792001,
1.3210660479999998,
6.492824069400001
],
[
3.5261614307919995,
6.253853952,
2.1804890694000005
],
[
3.434107697384,
2.51852455144,
4.312335
],
[
7.0198716973840005,
5.056395448559999,
7.394580952964331e-16
],
[
7.0029182051920005,
4.925970476,
4.312335000000001
],
[
3.4171542051920003,
2.648949524,
3.714417257625403e-16
],
[
2.5783292611439994,
4.960125790279999,
4.312335000000001
],
[
6.164093261144001,
2.61479420972,
5.3755182206342e-16
],
[
6.03695641276,
2.41288471712,
4.312335000000001
],
[
2.4511924127599998,
5.16203528288,
4.661757464322753e-16
],
[
6.185313812496,
6.355388179679999,
6.525218329920001
],
[
6.185313812496,
6.355388179679999,
2.099451670080001
],
[
2.5995498124960004,
1.2195318203199998,
2.2128833299200004
],
[
2.5995498124960004,
1.2195318203199998,
6.41178667008
]
] |
[
[
7.171528,
0,
4.39129440509781e-16
],
[
-4.638300765898634e-16,
7.57492,
4.638300765898634e-16
],
[
0,
0,
8.62467
]
] |
[
47,
47,
47,
47,
50,
50,
80,
80,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.478231
| 0.039
| 0
| 31
| 31
|
[
"Ag",
"Hg",
"Se",
"Sn"
] |
mp-1228105
|
mp-1228105
|
Ce(CdAs)3
|
# generated using pymatgen
data_Ce(CdAs)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50600133
_cell_length_b 4.50162246
_cell_length_c 21.67791500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.09965341
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(CdAs)3
_chemical_formula_sum 'Ce2 Cd6 As6'
_cell_volume 381.19198227
_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
Ce Ce0 1 0.99882500 0.99994000 0.50009000 1
Ce Ce1 1 0.99882500 0.99994000 0.99991000 1
Cd Cd2 1 0.33351300 0.33434400 0.12478000 1
Cd Cd3 1 0.66641100 0.66675200 0.87507400 1
Cd Cd4 1 0.66641100 0.66675200 0.62492600 1
Cd Cd5 1 0.33351300 0.33434400 0.37522000 1
Cd Cd6 1 0.26884900 0.36517900 0.75000000 1
Cd Cd7 1 0.63603100 0.63603500 0.25000000 1
As As8 1 0.33282200 0.33372100 0.57604000 1
As As9 1 0.66542700 0.66696000 0.42414700 1
As As10 1 0.66542700 0.66696000 0.07585300 1
As As11 1 0.33282200 0.33372100 0.92396000 1
As As12 1 0.59907700 0.69947600 0.75000000 1
As As13 1 0.30154600 0.29787700 0.25000000 1
|
# generated using pymatgen
data_Ce(CdAs)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50600133
_cell_length_b 7.80487724
_cell_length_c 21.67791500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(CdAs)3
_chemical_formula_sum 'Ce4 Cd12 As12'
_cell_volume 762.38597973
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00123500 0.00000000 0.50000000 1.0
Ce Ce1 1 0.00123500 0.00000000 0.00000000 1.0
Ce Ce2 1 0.50123500 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50123500 0.50000000 0.00000000 1.0
Cd Cd4 1 0.99934500 0.66720200 0.12469000 1.0
Cd Cd5 1 0.49934500 0.83279800 0.87531000 1.0
Cd Cd6 1 0.49934500 0.83279800 0.62469000 1.0
Cd Cd7 1 0.99934500 0.66720200 0.37531000 1.0
Cd Cd8 1 0.04859150 0.68261950 0.75000000 1.0
Cd Cd9 1 0.54859150 0.81738050 0.25000000 1.0
Cd Cd10 1 0.49934500 0.16720200 0.12469000 1.0
Cd Cd11 1 0.99934500 0.33279800 0.87531000 1.0
Cd Cd12 1 0.99934500 0.33279800 0.62469000 1.0
Cd Cd13 1 0.49934500 0.16720200 0.37531000 1.0
Cd Cd14 1 0.54859150 0.18261950 0.75000000 1.0
Cd Cd15 1 0.04859150 0.31738050 0.25000000 1.0
As As16 1 0.00034750 0.66689050 0.57595000 1.0
As As17 1 0.50034750 0.83310950 0.42405000 1.0
As As18 1 0.50034750 0.83310950 0.07595000 1.0
As As19 1 0.00034750 0.66689050 0.92405000 1.0
As As20 1 0.55121500 0.84976800 0.75000000 1.0
As As21 1 0.05121500 0.65023200 0.25000000 1.0
As As22 1 0.50034750 0.16689050 0.57595000 1.0
As As23 1 0.00034750 0.33310950 0.42405000 1.0
As As24 1 0.00034750 0.33310950 0.07595000 1.0
As As25 1 0.50034750 0.16689050 0.92405000 1.0
As As26 1 0.05121500 0.34976800 0.75000000 1.0
As As27 1 0.55121500 0.15023200 0.25000000 1.0
|
[
[
4.498713065846417,
0.004589813571437393,
10.840908512350003
],
[
4.498713065846417,
0.004589813571437393,
21.675963987649997
],
[
0.008020663741305728,
2.6034477257754958,
2.7049702337000006
],
[
2.2521548148659916,
1.3030734633889662,
18.96977979071
],
[
2.2521548148659916,
1.3030734633889662,
13.547092709289998
],
[
0.008020663741305728,
2.6034477257754958,
8.1339872663
],
[
0.0015792657744733707,
2.8560398149528496,
16.25843625
],
[
2.0456386165147094,
1.4217445581125836,
5.41947875
],
[
0.00366402180580236,
2.6061469267779325,
12.4873461566
],
[
2.2508808816507884,
1.3069171881160249,
9.194622613505
],
[
2.2508808816507884,
1.3069171881160249,
1.6443348864950003
],
[
0.00366402180580236,
2.6061469267779325,
20.0295263434
],
[
2.248219600898887,
1.5660951714903506,
16.25843625
],
[
-0.22794459910059012,
2.728317998488791,
5.41947875
]
] |
[
[
4.50162246,
0,
2.756448768304417e-16
],
[
-2.246210047645242,
3.9062243161164374,
2.759130052869108e-16
],
[
0,
0,
21.677915
]
] |
[
58,
58,
48,
48,
48,
48,
48,
48,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.46963
| 0
| 0.004802
| 40
| 40
|
[
"As",
"Cd",
"Ce"
] |
mp-975906
|
mp-975906
|
LiAl3
|
# generated using pymatgen
data_LiAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97579348
_cell_length_b 4.97579348
_cell_length_c 4.97579348
_cell_angle_alpha 132.62107882
_cell_angle_beta 132.62107882
_cell_angle_gamma 69.24985159
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl3
_chemical_formula_sum 'Li1 Al3'
_cell_volume 65.45813345
_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 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.75000000 0.25000000 0.50000000 1
Al Al2 1 0.25000000 0.75000000 0.50000000 1
Al Al3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_LiAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99834200
_cell_length_b 3.99834200
_cell_length_c 8.18905400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl3
_chemical_formula_sum 'Li2 Al6'
_cell_volume 130.91626710
_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 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.00000000 0.75000000 1.0
Al Al3 1 0.00000000 0.50000000 0.75000000 1.0
Al Al4 1 0.50000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.25000000 1.0
Al Al6 1 0.50000000 0.00000000 0.25000000 1.0
Al Al7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.5698632389998814,
0.8982367272593272,
0.8814455445526732
],
[
0.38673417549540884,
2.6947101817779813,
0.881445544837002
],
[
1.4782987072476452,
1.7964734545186545,
-1.6064511953051626
]
] |
[
[
3.6614277707521183,
0,
-1.6064511955894918
],
[
-0.7048303562568276,
3.592946909037308,
-1.6064511950208331
],
[
0,
0,
4.97579348
]
] |
[
3,
13,
13,
13
] |
[
1,
1,
1
] | -0.080193
| 0
| 0.021444
| 139
| 139
|
[
"Li",
"Al"
] |
mp-11851
|
mp-11851
|
ErCoSn
|
# generated using pymatgen
data_ErCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56228900
_cell_length_b 7.18720000
_cell_length_c 7.32130400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCoSn
_chemical_formula_sum 'Er4 Co4 Sn4'
_cell_volume 240.06616949
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.47835700 0.70215000 1
Er Er1 1 0.25000000 0.97835700 0.79785000 1
Er Er2 1 0.75000000 0.02164300 0.20215000 1
Er Er3 1 0.75000000 0.52164300 0.29785000 1
Co Co4 1 0.75000000 0.84084500 0.55913600 1
Co Co5 1 0.25000000 0.15915500 0.44086400 1
Co Co6 1 0.75000000 0.34084500 0.94086400 1
Co Co7 1 0.25000000 0.65915500 0.05913600 1
Sn Sn8 1 0.75000000 0.70363900 0.89277900 1
Sn Sn9 1 0.25000000 0.79636100 0.39277900 1
Sn Sn10 1 0.25000000 0.29636100 0.10722100 1
Sn Sn11 1 0.75000000 0.20363900 0.60722100 1
|
# generated using pymatgen
data_ErCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56228900
_cell_length_b 7.18720000
_cell_length_c 7.32130400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCoSn
_chemical_formula_sum 'Er4 Co4 Sn4'
_cell_volume 240.06616949
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.47835700 0.29785000 1.0
Er Er1 1 0.25000000 0.97835700 0.20215000 1.0
Er Er2 1 0.75000000 0.02164300 0.79785000 1.0
Er Er3 1 0.75000000 0.52164300 0.70215000 1.0
Co Co4 1 0.75000000 0.84084500 0.44086400 1.0
Co Co5 1 0.25000000 0.15915500 0.55913600 1.0
Co Co6 1 0.75000000 0.34084500 0.05913600 1.0
Co Co7 1 0.25000000 0.65915500 0.94086400 1.0
Sn Sn8 1 0.75000000 0.70363900 0.10722100 1.0
Sn Sn9 1 0.25000000 0.79636100 0.60722100 1.0
Sn Sn10 1 0.25000000 0.29636100 0.89277900 1.0
Sn Sn11 1 0.75000000 0.20363900 0.39277900 1.0
|
[
[
1.1405722499999997,
3.4380474303999997,
5.140653603600001
],
[
1.1405722499999995,
7.0316474304,
5.8413023964
],
[
3.42171675,
0.1555525696,
1.4800016036
],
[
3.4217167499999994,
3.7491525695999997,
2.1806503964000004
],
[
3.4217167499999994,
6.043321184,
4.093604633344
],
[
1.14057225,
1.143878816,
3.2276993666559997
],
[
3.42171675,
2.449721184,
6.888351366656
],
[
1.1405722499999997,
4.737478816,
0.43295263334400036
],
[
3.4217167499999994,
5.0571942208,
6.5363064638160004
],
[
1.1405722499999995,
5.7236057792,
2.875654463816
],
[
1.1405722499999997,
2.1300057792,
0.7849975361840001
],
[
3.42171675,
1.4635942208,
4.445649536184
]
] |
[
[
4.562289,
0,
2.7935963103175895e-16
],
[
-4.4008907374159285e-16,
7.1872,
4.4008907374159285e-16
],
[
0,
0,
7.321304
]
] |
[
68,
68,
68,
68,
27,
27,
27,
27,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.49159
| 0
| 0
| 62
| 62
|
[
"Co",
"Er",
"Sn"
] |
mp-1226535
|
mp-1226535
|
CeU2O6
|
# generated using pymatgen
data_CeU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85064578
_cell_length_b 3.85064578
_cell_length_c 9.39096400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999618
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeU2O6
_chemical_formula_sum 'Ce1 U2 O6'
_cell_volume 120.58907482
_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 0.00000000 0.00000000 0.00000000 1
U U1 1 0.33333300 0.66666700 0.66630900 1
U U2 1 0.66666700 0.33333300 0.33369100 1
O O3 1 0.00000000 0.00000000 0.26258700 1
O O4 1 0.33333300 0.66666700 0.90517400 1
O O5 1 0.66666700 0.33333300 0.58175900 1
O O6 1 0.66666700 0.33333300 0.09482600 1
O O7 1 0.00000000 0.00000000 0.73741300 1
O O8 1 0.33333300 0.66666700 0.41824100 1
|
# generated using pymatgen
data_CeU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85064578
_cell_length_b 3.85064578
_cell_length_c 9.39096400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeU2O6
_chemical_formula_sum 'Ce1 U2 O6'
_cell_volume 120.58907033
_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 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.33333333 0.66666667 0.66630900 1.0
U U2 1 0.66666667 0.33333333 0.33369100 1.0
O O3 1 0.00000000 0.00000000 0.26258700 1.0
O O4 1 0.33333333 0.66666667 0.90517400 1.0
O O5 1 0.66666667 0.33333333 0.58175900 1.0
O O6 1 0.66666667 0.33333333 0.09482600 1.0
O O7 1 0.00000000 0.00000000 0.73741300 1.0
O O8 1 0.33333333 0.66666667 0.41824100 1.0
|
[
[
0,
0,
0
],
[
1.9253230011667557,
1.1115856674243954,
3.1336801681240005
],
[
3.7560154977602375e-16,
2.223171334848791,
6.257283831876001
],
[
0,
0,
6.925018936132
],
[
1.9253230011667557,
1.1115856674243954,
0.8905075522640005
],
[
3.7560154977602375e-16,
2.223171334848791,
3.9276861743240006
],
[
3.7560154977602375e-16,
2.223171334848791,
8.500456447736001
],
[
0,
0,
2.4659450638680003
],
[
1.9253230011667557,
1.1115856674243954,
5.463277825676001
]
] |
[
[
3.8506460023335114,
0,
1.09079923536466e-15
],
[
-1.925323001166756,
3.3347570022731863,
2.3578405145636317e-16
],
[
0,
0,
9.390964
]
] |
[
58,
92,
92,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.858412
| 0
| 0.001792
| 164
| 164
|
[
"Ce",
"O",
"U"
] |
mp-1226527
|
mp-1226527
|
CeUN2
|
# generated using pymatgen
data_CeUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05553634
_cell_length_b 6.05553634
_cell_length_c 6.05553576
_cell_angle_alpha 33.59023855
_cell_angle_beta 33.59023855
_cell_angle_gamma 33.59024405
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeUN2
_chemical_formula_sum 'Ce1 U1 N2'
_cell_volume 60.54336856
_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 0.00000000 0.00000000 0.00000000 1
U U1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.23986500 0.23986500 0.23986500 1
N N3 1 0.76013500 0.76013500 0.76013500 1
|
# generated using pymatgen
data_CeUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49949764
_cell_length_b 3.49949764
_cell_length_c 17.12560112
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeUN2
_chemical_formula_sum 'Ce3 U3 N6'
_cell_volume 181.63011793
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.66666667 0.33333333 0.33333333 1.0
Ce Ce2 1 0.33333333 0.66666667 0.66666667 1.0
U U3 1 0.33333333 0.66666667 0.16666667 1.0
U U4 1 1.00000000 1.00000000 0.50000000 1.0
U U5 1 0.66666667 0.33333333 0.83333333 1.0
N N6 1 0.00000000 0.00000000 0.23986500 1.0
N N7 1 0.66666667 0.33333333 0.09346833 1.0
N N8 1 0.66666667 0.33333333 0.57319833 1.0
N N9 1 0.33333333 0.66666667 0.42680167 1.0
N N10 1 0.33333333 0.66666667 0.90653167 1.0
N N11 1 0.00000000 0.00000000 0.76013500 1.0
|
[
[
0,
0,
0
],
[
2.436367307540258,
1.4921423585407225,
4.038947949644867
],
[
1.1687984884462879,
0.7158254536627409,
2.1830959195935318
],
[
3.7039361266342277,
2.2684592634187046,
5.8947999796962
]
] |
[
[
3.3502232812519224,
0,
1.0111800696448674
],
[
1.522511333828593,
2.984284717081445,
1.0111800696448674
],
[
0,
0,
6.05553576
]
] |
[
58,
92,
7,
7
] |
[
1,
1,
1
] | -1.610851
| 0
| 0
| 166
| 166
|
[
"Ce",
"N",
"U"
] |
mp-862683
|
mp-862683
|
Ac2GaCu
|
# generated using pymatgen
data_Ac2GaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41845320
_cell_length_b 5.41845320
_cell_length_c 5.41845320
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2GaCu
_chemical_formula_sum 'Ac2 Ga1 Cu1'
_cell_volume 112.48923976
_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
Ac Ac0 1 0.75000000 0.75000000 0.75000000 1
Ac Ac1 1 0.25000000 0.25000000 0.25000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ac2GaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66285000
_cell_length_b 7.66285000
_cell_length_c 7.66285000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2GaCu
_chemical_formula_sum 'Ac8 Ga4 Cu4'
_cell_volume 449.95695950
_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 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac1 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac2 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac3 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac4 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac5 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac6 1 0.25000000 0.75000000 0.25000000 1.0
Ac Ac7 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.5641727068056936,
1.1060371279292225,
2.7092265999999983
],
[
4.692518120417082,
3.318111383787672,
8.127679799999997
],
[
0,
0,
0
],
[
3.128345413611388,
2.2120742558584476,
5.418453199999997
]
] |
[
[
4.692518120417083,
0,
2.709226599999999
],
[
1.5641727068056934,
4.424148511716896,
2.709226599999999
],
[
0,
0,
5.418453199999999
]
] |
[
89,
89,
31,
29
] |
[
1,
1,
1
] | -0.257895
| 0
| 0
| 225
| 225
|
[
"Ac",
"Cu",
"Ga"
] |
mp-999130
|
mp-999130
|
TbNi
|
# generated using pymatgen
data_TbNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43752357
_cell_length_b 5.43752357
_cell_length_c 4.26890500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.20329073
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNi
_chemical_formula_sum 'Tb2 Ni2'
_cell_volume 80.78733153
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.86118600 0.13881400 0.75000000 1
Tb Tb1 1 0.13881400 0.86118600 0.25000000 1
Ni Ni2 1 0.57272900 0.42727100 0.75000000 1
Ni Ni3 1 0.42727100 0.57272900 0.25000000 1
|
# generated using pymatgen
data_TbNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70135000
_cell_length_b 10.22578400
_cell_length_c 4.26890500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNi
_chemical_formula_sum 'Tb4 Ni4'
_cell_volume 161.57466317
_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 1 0.50000000 0.63881400 0.75000000 1.0
Tb Tb1 1 0.00000000 0.86118600 0.25000000 1.0
Tb Tb2 1 0.00000000 0.13881400 0.75000000 1.0
Tb Tb3 1 0.50000000 0.36118600 0.25000000 1.0
Ni Ni4 1 0.50000000 0.92727100 0.75000000 1.0
Ni Ni5 1 0.00000000 0.57272900 0.25000000 1.0
Ni Ni6 1 0.00000000 0.42727100 0.75000000 1.0
Ni Ni7 1 0.50000000 0.07272900 0.25000000 1.0
|
[
[
2.9972473297187565,
3.20167875,
2.84302373956049
],
[
0.48312430860183503,
1.0672262499999998,
1.3347359272321306
],
[
1.9933097680437146,
3.20167875,
0.06942798292500105
],
[
1.4870618702768776,
1.0672262499999998,
4.108331683867619
]
] |
[
[
3.4803716383205914,
0,
-1.25976390320738
],
[
6.864922819817842e-16,
4.268905,
2.613950422057066e-16
],
[
0,
0,
5.43752357
]
] |
[
65,
65,
28,
28
] |
[
1,
1,
1
] | -0.434374
| 0
| 0.002519
| 63
| 63
|
[
"Tb",
"Ni"
] |
mp-1221688
|
mp-1221688
|
MnFe4CuO8
|
# generated using pymatgen
data_MnFe4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08264708
_cell_length_b 6.08264708
_cell_length_c 6.08264708
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe4CuO8
_chemical_formula_sum 'Mn1 Fe4 Cu1 O8'
_cell_volume 159.13395629
_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 1 0.25000000 0.12500000 0.12500000 1
Fe Fe1 1 0.50023600 0.00035400 0.49988200 1
Fe Fe2 1 0.50023600 0.49988200 0.49988200 1
Fe Fe3 1 0.99976400 0.49988200 0.00035400 1
Fe Fe4 1 0.99976400 0.49988200 0.49988200 1
Cu Cu5 1 0.75000000 0.87500000 0.87500000 1
O O6 1 0.97335700 0.71003600 0.26332100 1
O O7 1 0.97335700 0.26332100 0.26332100 1
O O8 1 0.52664300 0.26332100 0.71003600 1
O O9 1 0.52664300 0.26332100 0.26332100 1
O O10 1 0.02111100 0.28166600 0.73944500 1
O O11 1 0.02111100 0.73944500 0.73944500 1
O O12 1 0.47888900 0.73944500 0.28166600 1
O O13 1 0.47888900 0.73944500 0.73944500 1
|
# generated using pymatgen
data_MnFe4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60216200
_cell_length_b 8.60216200
_cell_length_c 8.60216200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe4CuO8
_chemical_formula_sum 'Mn4 Fe16 Cu4 O32'
_cell_volume 636.53582420
_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
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe4 1 0.62511800 0.12511800 0.12511800 1.0
Fe Fe5 1 0.62511800 0.37488200 0.37488200 1.0
Fe Fe6 1 0.87488200 0.37488200 0.12511800 1.0
Fe Fe7 1 0.87488200 0.12511800 0.37488200 1.0
Fe Fe8 1 0.62511800 0.62511800 0.62511800 1.0
Fe Fe9 1 0.62511800 0.87488200 0.87488200 1.0
Fe Fe10 1 0.87488200 0.87488200 0.62511800 1.0
Fe Fe11 1 0.87488200 0.62511800 0.87488200 1.0
Fe Fe12 1 0.12511800 0.12511800 0.62511800 1.0
Fe Fe13 1 0.12511800 0.37488200 0.87488200 1.0
Fe Fe14 1 0.37488200 0.37488200 0.62511800 1.0
Fe Fe15 1 0.37488200 0.12511800 0.87488200 1.0
Fe Fe16 1 0.12511800 0.62511800 0.12511800 1.0
Fe Fe17 1 0.12511800 0.87488200 0.37488200 1.0
Fe Fe18 1 0.37488200 0.87488200 0.12511800 1.0
Fe Fe19 1 0.37488200 0.62511800 0.37488200 1.0
Cu Cu20 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu21 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu22 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu23 1 0.25000000 0.25000000 0.25000000 1.0
O O24 1 0.86167867 0.36167867 0.36167867 1.0
O O25 1 0.86167867 0.13832133 0.13832133 1.0
O O26 1 0.63832133 0.13832133 0.36167867 1.0
O O27 1 0.63832133 0.36167867 0.13832133 1.0
O O28 1 0.38555533 0.88555533 0.88555533 1.0
O O29 1 0.38555533 0.11444467 0.11444467 1.0
O O30 1 0.61444467 0.11444467 0.88555533 1.0
O O31 1 0.61444467 0.88555533 0.11444467 1.0
O O32 1 0.86167867 0.86167867 0.86167867 1.0
O O33 1 0.86167867 0.63832133 0.63832133 1.0
O O34 1 0.63832133 0.63832133 0.86167867 1.0
O O35 1 0.63832133 0.86167867 0.63832133 1.0
O O36 1 0.38555533 0.38555533 0.38555533 1.0
O O37 1 0.38555533 0.61444467 0.61444467 1.0
O O38 1 0.61444467 0.61444467 0.38555533 1.0
O O39 1 0.61444467 0.38555533 0.61444467 1.0
O O40 1 0.36167867 0.36167867 0.86167867 1.0
O O41 1 0.36167867 0.13832133 0.63832133 1.0
O O42 1 0.13832133 0.13832133 0.86167867 1.0
O O43 1 0.13832133 0.36167867 0.63832133 1.0
O O44 1 0.88555533 0.88555533 0.38555533 1.0
O O45 1 0.88555533 0.11444467 0.61444467 1.0
O O46 1 0.11444467 0.11444467 0.38555533 1.0
O O47 1 0.11444467 0.88555533 0.61444467 1.0
O O48 1 0.36167867 0.86167867 0.36167867 1.0
O O49 1 0.36167867 0.63832133 0.13832133 1.0
O O50 1 0.13832133 0.63832133 0.36167867 1.0
O O51 1 0.13832133 0.86167867 0.13832133 1.0
O O52 1 0.88555533 0.38555533 0.88555533 1.0
O O53 1 0.88555533 0.61444467 0.11444467 1.0
O O54 1 0.11444467 0.61444467 0.88555533 1.0
O O55 1 0.11444467 0.38555533 0.11444467 1.0
|
[
[
3.5118179290234908,
4.345652975833764,
9.123970620000003
],
[
0.8787832712871221,
2.483816314249178,
4.563420814710882
],
[
0.8787832712871221,
2.483816314249178,
7.601873345289122
],
[
1.7559089645117445,
4.964702416777507,
6.082647080000003
],
[
3.5101603509609927,
2.483816314249178,
6.082647080000003
],
[
3.511817929023492,
0.620807567976252,
3.0413235400000014
],
[
2.540296325775681,
3.658687186953418,
7.441251925171103
],
[
2.5402963257756803,
3.6586871869534194,
4.724042234828903
],
[
1.7559107204207094,
1.4400947651253275,
6.082644038676461
],
[
5.454855867792219,
3.658687186953418,
9.123967578676464
],
[
4.463912155487944,
1.2940361269924188,
4.690393031182342
],
[
4.463912155487945,
1.2940361269924192,
7.474901128817662
],
[
5.267725137626273,
3.5675774682772246,
6.082650121323542
],
[
1.6076347438214804,
1.2940361269924188,
3.041326581323541
]
] |
[
[
5.267726893535238,
0,
3.041323540000002
],
[
1.7559089645117443,
4.966460543810016,
3.0413235400000023
],
[
0,
0,
6.08264708
]
] |
[
25,
26,
26,
26,
26,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.589036
| 0
| 0.073386
| 216
| 216
|
[
"Cu",
"Fe",
"Mn",
"O"
] |
mp-20775
|
mp-20775
|
CeDyS3
|
# generated using pymatgen
data_CeDyS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98318300
_cell_length_b 7.38631200
_cell_length_c 15.29016300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeDyS3
_chemical_formula_sum 'Ce4 Dy4 S12'
_cell_volume 449.85238089
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75000000 0.35959700 0.29699000 1
Ce Ce1 1 0.25000000 0.64040300 0.70301000 1
Ce Ce2 1 0.75000000 0.85959700 0.20301000 1
Ce Ce3 1 0.25000000 0.14040300 0.79699000 1
Dy Dy4 1 0.75000000 0.73344200 0.95632000 1
Dy Dy5 1 0.25000000 0.26655800 0.04368000 1
Dy Dy6 1 0.75000000 0.23344200 0.54368000 1
Dy Dy7 1 0.25000000 0.76655800 0.45632000 1
S S8 1 0.25000000 0.37433600 0.43614600 1
S S9 1 0.75000000 0.62566400 0.56385400 1
S S10 1 0.25000000 0.87433600 0.06385400 1
S S11 1 0.75000000 0.12566400 0.93614600 1
S S12 1 0.25000000 0.14873500 0.21760200 1
S S13 1 0.75000000 0.85126500 0.78239800 1
S S14 1 0.25000000 0.64873500 0.28239800 1
S S15 1 0.75000000 0.35126500 0.71760200 1
S S16 1 0.75000000 0.48892100 0.10553800 1
S S17 1 0.25000000 0.51107900 0.89446200 1
S S18 1 0.75000000 0.98892100 0.39446200 1
S S19 1 0.25000000 0.01107900 0.60553800 1
|
# generated using pymatgen
data_CeDyS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98318300
_cell_length_b 7.38631200
_cell_length_c 15.29016300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeDyS3
_chemical_formula_sum 'Ce4 Dy4 S12'
_cell_volume 449.85238089
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75000000 0.85959700 0.79699000 1.0
Ce Ce1 1 0.25000000 0.14040300 0.20301000 1.0
Ce Ce2 1 0.75000000 0.35959700 0.70301000 1.0
Ce Ce3 1 0.25000000 0.64040300 0.29699000 1.0
Dy Dy4 1 0.75000000 0.23344200 0.45632000 1.0
Dy Dy5 1 0.25000000 0.76655800 0.54368000 1.0
Dy Dy6 1 0.75000000 0.73344200 0.04368000 1.0
Dy Dy7 1 0.25000000 0.26655800 0.95632000 1.0
S S8 1 0.25000000 0.87433600 0.93614600 1.0
S S9 1 0.75000000 0.12566400 0.06385400 1.0
S S10 1 0.25000000 0.37433600 0.56385400 1.0
S S11 1 0.75000000 0.62566400 0.43614600 1.0
S S12 1 0.25000000 0.64873500 0.71760200 1.0
S S13 1 0.75000000 0.35126500 0.28239800 1.0
S S14 1 0.25000000 0.14873500 0.78239800 1.0
S S15 1 0.75000000 0.85126500 0.21760200 1.0
S S16 1 0.75000000 0.98892100 0.60553800 1.0
S S17 1 0.25000000 0.01107900 0.39446200 1.0
S S18 1 0.75000000 0.48892100 0.89446200 1.0
S S19 1 0.25000000 0.51107900 0.10553800 1.0
|
[
[
2.98738725,
2.6560956362640002,
4.54102550937
],
[
0.9957957499999996,
4.730216363736,
10.74913749063
],
[
2.9873872499999994,
6.349251636264,
3.1040559906300005
],
[
0.9957957499999999,
1.037060363736,
12.18610700937
],
[
2.9873872499999994,
5.4174314459040005,
14.622288680159999
],
[
0.9957957499999999,
1.9688805540960002,
0.6678743198400001
],
[
2.98738725,
1.7242754459040002,
8.31295581984
],
[
0.9957957499999996,
5.662036554096,
6.977207180160001
],
[
0.9957957499999998,
2.764962488832,
6.668743431798
],
[
2.9873872499999994,
4.621349511168,
8.621419568202
],
[
0.9957957499999995,
6.4581184888320005,
0.9763380682020003
],
[
2.98738725,
0.928193511168,
14.313824931798
],
[
0.9957957499999999,
1.09860311532,
3.327170049126
],
[
2.9873872499999994,
6.287708884680001,
11.962992950874002
],
[
0.9957957499999996,
4.79175911532,
4.317911450874
],
[
2.98738725,
2.59455288468,
10.972251549126
],
[
2.98738725,
3.611323049352,
1.6136932226940004
],
[
0.9957957499999998,
3.774988950648,
13.676469777306
],
[
2.9873872499999994,
7.304479049352,
6.031388277306
],
[
0.99579575,
0.081832950648,
9.258774722694
]
] |
[
[
3.983183,
0,
2.4389961556840756e-16
],
[
-4.522811674151843e-16,
7.386312,
4.522811674151843e-16
],
[
0,
0,
15.290163
]
] |
[
58,
58,
58,
58,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.354082
| 0
| 0
| 62
| 62
|
[
"Ce",
"Dy",
"S"
] |
mp-1018026
|
mp-1018026
|
LiAg
|
# generated using pymatgen
data_LiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02854457
_cell_length_b 5.02854457
_cell_length_c 5.02854457
_cell_angle_alpha 133.09683111
_cell_angle_beta 133.09683111
_cell_angle_gamma 68.50212134
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAg
_chemical_formula_sum 'Li2 Ag2'
_cell_volume 66.58568090
_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 1 0.25000000 0.75000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Ag Ag2 1 0.75000000 0.25000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00246000
_cell_length_b 4.00246000
_cell_length_c 8.31298201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAg
_chemical_formula_sum 'Li4 Ag4'
_cell_volume 133.17136208
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.75000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Li Li2 1 0.50000000 0.00000000 0.25000000 1.0
Li Li3 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag4 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag6 1 0.00000000 0.50000000 0.25000000 1.0
Ag Ag7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0.3997094798190256,
2.704678408932862,
0.9213972640890844
],
[
1.4904208450827008,
1.803118939288575,
-1.5928750208186202
],
[
2.581132210346376,
0.9015594696442872,
0.9213972642736751
],
[
0,
0,
0
]
] |
[
[
3.6718435756100516,
0,
-1.5928750206340294
],
[
-0.6910018854446496,
3.60623787857715,
-1.5928750210032112
],
[
0,
0,
5.02854457
]
] |
[
3,
3,
47,
47
] |
[
1,
1,
1
] | -0.220701
| 0
| 0.001062
| 141
| 141
|
[
"Li",
"Ag"
] |
mp-1223920
|
mp-1223920
|
K3MgCu2F9
|
# generated using pymatgen
data_K3MgCu2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06530300
_cell_length_b 4.06530300
_cell_length_c 12.23052800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3MgCu2F9
_chemical_formula_sum 'K3 Mg1 Cu2 F9'
_cell_volume 202.13012622
_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 0.00000000 0.00000000 0.83243300 1
K K1 1 0.00000000 0.00000000 0.16756700 1
K K2 1 0.00000000 0.00000000 0.50000000 1
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1
Cu Cu4 1 0.50000000 0.50000000 0.33338600 1
Cu Cu5 1 0.50000000 0.50000000 0.66661400 1
F F6 1 0.50000000 0.00000000 0.00000000 1
F F7 1 0.50000000 0.00000000 0.33359700 1
F F8 1 0.50000000 0.00000000 0.66640300 1
F F9 1 0.50000000 0.50000000 0.83498200 1
F F10 1 0.50000000 0.50000000 0.16501800 1
F F11 1 0.50000000 0.50000000 0.50000000 1
F F12 1 0.00000000 0.50000000 0.00000000 1
F F13 1 0.00000000 0.50000000 0.33359700 1
F F14 1 0.00000000 0.50000000 0.66640300 1
|
# generated using pymatgen
data_K3MgCu2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06530300
_cell_length_b 4.06530300
_cell_length_c 12.23052800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3MgCu2F9
_chemical_formula_sum 'K3 Mg1 Cu2 F9'
_cell_volume 202.13012622
_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 0.00000000 0.00000000 0.83243300 1.0
K K1 1 0.00000000 0.00000000 0.16756700 1.0
K K2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.33338600 1.0
Cu Cu5 1 0.50000000 0.50000000 0.66661400 1.0
F F6 1 0.50000000 0.00000000 0.00000000 1.0
F F7 1 0.50000000 0.00000000 0.33359700 1.0
F F8 1 0.50000000 0.00000000 0.66640300 1.0
F F9 1 0.50000000 0.50000000 0.83498200 1.0
F F10 1 0.50000000 0.50000000 0.16501800 1.0
F F11 1 0.50000000 0.50000000 0.50000000 1.0
F F12 1 0.00000000 0.50000000 0.00000000 1.0
F F13 1 0.00000000 0.50000000 0.33359700 1.0
F F14 1 0.00000000 0.50000000 0.66640300 1.0
|
[
[
0,
0,
10.181095114624
],
[
0,
0,
2.049432885376
],
[
0,
0,
6.115264
],
[
2.0326515,
2.0326515,
2.489280153257066e-16
],
[
2.0326515,
2.0326515,
4.077486807808
],
[
2.0326515,
2.0326515,
8.153685333333334
],
[
2.0326515,
0,
1.244640076628533e-16
],
[
2.0326515,
0,
4.080067449216
],
[
2.0326515,
0,
8.150460550783999
],
[
2.0326515,
2.0326515,
10.212270730496
],
[
2.0326515,
2.0326515,
2.018257269504
],
[
2.0326515,
2.0326515,
6.115264
],
[
-1.244640076628533e-16,
2.0326515,
1.244640076628533e-16
],
[
-1.244640076628533e-16,
2.0326515,
4.080067449216
],
[
-1.244640076628533e-16,
2.0326515,
8.150460550783999
]
] |
[
[
4.065303,
0,
2.489280153257066e-16
],
[
-2.489280153257066e-16,
4.065303,
2.489280153257066e-16
],
[
0,
0,
12.230528
]
] |
[
19,
19,
19,
12,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.751441
| 0
| 0.004424
| 123
| 123
|
[
"Cu",
"F",
"K",
"Mg"
] |
mp-1208118
|
mp-1208118
|
TmNiPb
|
# generated using pymatgen
data_TmNiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38843200
_cell_length_b 7.10266900
_cell_length_c 8.05688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNiPb
_chemical_formula_sum 'Tm4 Ni4 Pb4'
_cell_volume 251.12975212
_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
Tm Tm0 1 0.25000000 0.51259700 0.18806600 1
Tm Tm1 1 0.75000000 0.48740300 0.81193400 1
Tm Tm2 1 0.75000000 0.98740300 0.68806600 1
Tm Tm3 1 0.25000000 0.01259700 0.31193400 1
Ni Ni4 1 0.25000000 0.76646600 0.89520400 1
Ni Ni5 1 0.75000000 0.23353400 0.10479600 1
Ni Ni6 1 0.75000000 0.73353400 0.39520400 1
Ni Ni7 1 0.25000000 0.26646600 0.60479600 1
Pb Pb8 1 0.25000000 0.67324800 0.57493000 1
Pb Pb9 1 0.75000000 0.32675200 0.42507000 1
Pb Pb10 1 0.75000000 0.82675200 0.07493000 1
Pb Pb11 1 0.25000000 0.17324800 0.92507000 1
|
# generated using pymatgen
data_TmNiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38843200
_cell_length_b 7.10266900
_cell_length_c 8.05688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNiPb
_chemical_formula_sum 'Tm4 Ni4 Pb4'
_cell_volume 251.12975212
_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
Tm Tm0 1 0.25000000 0.51259700 0.81193400 1.0
Tm Tm1 1 0.75000000 0.48740300 0.18806600 1.0
Tm Tm2 1 0.75000000 0.98740300 0.31193400 1.0
Tm Tm3 1 0.25000000 0.01259700 0.68806600 1.0
Ni Ni4 1 0.25000000 0.76646600 0.10479600 1.0
Ni Ni5 1 0.75000000 0.23353400 0.89520400 1.0
Ni Ni6 1 0.75000000 0.73353400 0.60479600 1.0
Ni Ni7 1 0.25000000 0.26646600 0.39520400 1.0
Pb Pb8 1 0.25000000 0.67324800 0.42507000 1.0
Pb Pb9 1 0.75000000 0.32675200 0.57493000 1.0
Pb Pb10 1 0.75000000 0.82675200 0.92507000 1.0
Pb Pb11 1 0.25000000 0.17324800 0.07493000 1.0
|
[
[
1.0971079999999998,
3.640806821393,
1.5152263224760005
],
[
3.291324,
3.461862178607,
6.5416596775240015
],
[
3.2913239999999995,
7.013196678607,
5.543669322476001
],
[
1.097108,
0.089472321393,
2.513216677524
],
[
1.0971079999999995,
5.443954297754,
7.212556574744001
],
[
3.291324,
1.6587147022459998,
0.8443294252560003
],
[
3.2913239999999995,
5.210049202246,
3.184113574744001
],
[
1.0971079999999998,
1.8926197977539998,
4.8727724252560005
],
[
1.0971079999999998,
4.781857698912,
4.632145467980001
],
[
3.291324,
2.320811301088,
3.4247405320200004
],
[
3.2913239999999995,
5.872145801088,
0.6037024679800006
],
[
1.097108,
1.230523198912,
7.45318353202
]
] |
[
[
4.388432,
0,
2.687139601037909e-16
],
[
-4.349130428126566e-16,
7.102669,
4.349130428126566e-16
],
[
0,
0,
8.056886
]
] |
[
69,
69,
69,
69,
28,
28,
28,
28,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.390207
| 0
| 0.053704
| 62
| 62
|
[
"Ni",
"Pb",
"Tm"
] |
mp-1182477
|
mp-1182477
|
AsN(OF3)2
|
# generated using pymatgen
data_AsN(OF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26434686
_cell_length_b 5.26434686
_cell_length_c 5.32905519
_cell_angle_alpha 85.78841530
_cell_angle_beta 85.78841530
_cell_angle_gamma 91.75762745
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsN(OF3)2
_chemical_formula_sum 'As1 N1 O2 F6'
_cell_volume 146.79283028
_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
As As0 1 0.00000000 0.00000000 0.00000000 1
N N1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.60487900 0.60487900 0.64309400 1
O O3 1 0.39512100 0.39512100 0.35690600 1
F F4 1 0.23052100 0.23052100 0.85710900 1
F F5 1 0.77942900 0.10690600 0.78580500 1
F F6 1 0.10690600 0.77942900 0.78580500 1
F F7 1 0.89309400 0.22057100 0.21419500 1
F F8 1 0.22057100 0.89309400 0.21419500 1
F F9 1 0.76947900 0.76947900 0.14289100 1
|
# generated using pymatgen
data_AsN(OF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32984800
_cell_length_b 7.55822200
_cell_length_c 5.32905519
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.05539794
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsN(OF3)2
_chemical_formula_sum 'As2 N2 O4 F12'
_cell_volume 293.58566063
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.00000000 0.00000000 0.00000000 1.0
As As1 1 0.50000000 0.50000000 0.00000000 1.0
N N2 1 0.50000000 0.00000000 0.50000000 1.0
N N3 1 0.00000000 0.50000000 0.50000000 1.0
O O4 1 0.60487900 0.00000000 0.35690600 1.0
O O5 1 0.39512100 0.00000000 0.64309400 1.0
O O6 1 0.10487900 0.50000000 0.35690600 1.0
O O7 1 0.89512100 0.50000000 0.64309400 1.0
F F8 1 0.23052100 0.00000000 0.14289100 1.0
F F9 1 0.44316750 0.66373850 0.21419500 1.0
F F10 1 0.44316750 0.33626150 0.21419500 1.0
F F11 1 0.55683250 0.66373850 0.78580500 1.0
F F12 1 0.55683250 0.33626150 0.78580500 1.0
F F13 1 0.76947900 0.00000000 0.85710900 1.0
F F14 1 0.73052100 0.50000000 0.14289100 1.0
F F15 1 0.94316750 0.16373850 0.21419500 1.0
F F16 1 0.94316750 0.83626150 0.21419500 1.0
F F17 1 0.05683250 0.16373850 0.78580500 1.0
F F18 1 0.05683250 0.83626150 0.78580500 1.0
F F19 1 0.26947900 0.50000000 0.85710900 1.0
|
[
[
0,
0,
0
],
[
2.5298793036731726,
2.6233393148994906,
2.27791478390248
],
[
1.9992168806932955,
2.0730729068848035,
3.121565737290534
],
[
3.06054172665305,
3.1736057229141776,
1.4342638305144264
],
[
3.893377993422259,
4.037209025379091,
3.9726002863046923
],
[
0.9880060187278841,
4.685777204201692,
3.7570410573070303
],
[
4.646870050722485,
1.157265152053391,
3.7570410573070303
],
[
0.4128885566238609,
4.08941347774559,
0.7987885104979298
],
[
4.071752588618462,
0.5609014255972891,
0.7987885104979296
],
[
1.1663806139240867,
1.2094696044198903,
0.5832292815002672
]
] |
[
[
5.250131274233734,
0,
-0.38661281109752
],
[
-0.19037266688738844,
5.246678629798981,
-0.38661281109752
],
[
0,
0,
5.32905519
]
] |
[
33,
7,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.892714
| 2.7498
| 0
| 12
| 12
|
[
"As",
"F",
"N",
"O"
] |
mp-1209304
|
mp-1209304
|
Rb3TbV2O8
|
# generated using pymatgen
data_Rb3TbV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09396295
_cell_length_b 6.09396295
_cell_length_c 7.89025900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001033
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3TbV2O8
_chemical_formula_sum 'Rb3 Tb1 V2 O8'
_cell_volume 253.75900626
_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
Rb Rb0 1 0.66666700 0.33333300 0.31301000 1
Rb Rb1 1 0.33333300 0.66666700 0.68699000 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Tb Tb3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.66666700 0.33333300 0.74945500 1
V V5 1 0.33333300 0.66666700 0.25054500 1
O O6 1 0.66666700 0.33333300 0.96246300 1
O O7 1 0.33333300 0.66666700 0.03753700 1
O O8 1 0.82412900 0.64825800 0.67129700 1
O O9 1 0.17587100 0.35174200 0.32870300 1
O O10 1 0.82412900 0.17587100 0.67129700 1
O O11 1 0.17587100 0.82412900 0.32870300 1
O O12 1 0.35174200 0.17587100 0.67129700 1
O O13 1 0.64825800 0.82412900 0.32870300 1
|
# generated using pymatgen
data_Rb3TbV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09396295
_cell_length_b 6.09396295
_cell_length_c 7.89025900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3TbV2O8
_chemical_formula_sum 'Rb3 Tb1 V2 O8'
_cell_volume 253.75903257
_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
Rb Rb0 1 0.66666667 0.33333333 0.31301000 1.0
Rb Rb1 1 0.33333333 0.66666667 0.68699000 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.66666667 0.33333333 0.74945500 1.0
V V5 1 0.33333333 0.66666667 0.25054500 1.0
O O6 1 0.66666667 0.33333333 0.96246300 1.0
O O7 1 0.33333333 0.66666667 0.03753700 1.0
O O8 1 0.82412900 0.64825800 0.67129700 1.0
O O9 1 0.17587100 0.35174200 0.32870300 1.0
O O10 1 0.82412900 0.17587100 0.67129700 1.0
O O11 1 0.17587100 0.82412900 0.32870300 1.0
O O12 1 0.35174200 0.17587100 0.67129700 1.0
O O13 1 0.64825800 0.82412900 0.32870300 1.0
|
[
[
2.185673124524954e-16,
3.518351332730073,
5.420529030410001
],
[
3.0469809992507138,
1.7591756663650364,
2.469729969590001
],
[
0,
0,
0
],
[
0,
0,
3.9451295
],
[
2.185673124524954e-16,
3.518351332730073,
1.976864941155001
],
[
3.0469809992507138,
1.7591756663650364,
5.913394058845001
],
[
2.185673124524954e-16,
3.518351332730073,
0.2961766520830003
],
[
3.0469809992507138,
1.7591756663650364,
7.594082347917001
],
[
-1.4393542132930475,
4.349363048237253,
2.593551804077
],
[
4.486335212543759,
0.9281639508578559,
5.296707195923001
],
[
-6.345585331325028e-16,
1.8563279017157106,
2.5935518040769994
],
[
3.0469809992507124,
3.421199097379397,
5.296707195923001
],
[
1.4393542132930468,
4.349363048237253,
2.5935518040770003
],
[
1.6076267859576656,
0.9281639508578556,
5.296707195923001
]
] |
[
[
6.093961998501426,
0,
1.7262789371649224e-15
],
[
-3.046980999250713,
5.277526999095109,
3.731476110420031e-16
],
[
0,
0,
7.890259
]
] |
[
37,
37,
37,
65,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.714017
| 3.3869
| 0
| 164
| 164
|
[
"O",
"Rb",
"Tb",
"V"
] |
mp-1185442
|
mp-1185442
|
Lu2CuPd
|
# generated using pymatgen
data_Lu2CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81681988
_cell_length_b 4.81681988
_cell_length_c 4.81681988
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2CuPd
_chemical_formula_sum 'Lu2 Cu1 Pd1'
_cell_volume 79.02531246
_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
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Lu2CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81201200
_cell_length_b 6.81201200
_cell_length_c 6.81201200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2CuPd
_chemical_formula_sum 'Lu8 Cu4 Pd4'
_cell_volume 316.10125010
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.171488381533912,
2.949687722223525,
7.22522982
],
[
1.3904961271779708,
0.9832292407411759,
2.408409940000001
],
[
2.780992254355942,
1.96645848148235,
4.816819880000001
],
[
0,
0,
0
]
] |
[
[
4.171488381533912,
0,
2.40840994
],
[
1.3904961271779697,
3.9329169629647,
2.4084099400000003
],
[
0,
0,
4.81681988
]
] |
[
71,
71,
29,
46
] |
[
1,
1,
1
] | -0.642409
| 0
| 0
| 225
| 225
|
[
"Cu",
"Lu",
"Pd"
] |
mp-1105927
|
mp-1105927
|
Sm(FeP3)4
|
# generated using pymatgen
data_Sm(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75129502
_cell_length_b 6.75129502
_cell_length_c 6.75129502
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(FeP3)4
_chemical_formula_sum 'Sm1 Fe4 P12'
_cell_volume 236.88598613
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.50000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
P P5 1 0.35293400 0.20206600 0.84913200 1
P P6 1 0.64706600 0.79793400 0.15086800 1
P P7 1 0.64706600 0.49619800 0.84913200 1
P P8 1 0.35293400 0.50380200 0.15086800 1
P P9 1 0.20206600 0.84913200 0.35293400 1
P P10 1 0.79793400 0.15086800 0.64706600 1
P P11 1 0.49619800 0.84913200 0.64706600 1
P P12 1 0.50380200 0.15086800 0.35293400 1
P P13 1 0.84913200 0.35293400 0.20206600 1
P P14 1 0.15086800 0.64706600 0.79793400 1
P P15 1 0.84913200 0.64706600 0.49619800 1
P P16 1 0.15086800 0.35293400 0.50380200 1
|
# generated using pymatgen
data_Sm(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79572399
_cell_length_b 7.79572399
_cell_length_c 7.79572399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(FeP3)4
_chemical_formula_sum 'Sm2 Fe8 P24'
_cell_volume 473.77197130
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe3 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
P P10 1 0.50000000 0.85293400 0.34913200 1.0
P P11 1 0.00000000 0.64706600 0.15086800 1.0
P P12 1 0.50000000 0.14706600 0.34913200 1.0
P P13 1 0.00000000 0.35293400 0.15086800 1.0
P P14 1 0.85293400 0.34913200 0.50000000 1.0
P P15 1 0.64706600 0.15086800 0.00000000 1.0
P P16 1 0.14706600 0.34913200 0.50000000 1.0
P P17 1 0.35293400 0.15086800 0.00000000 1.0
P P18 1 0.34913200 0.50000000 0.85293400 1.0
P P19 1 0.15086800 0.00000000 0.64706600 1.0
P P20 1 0.34913200 0.50000000 0.14706600 1.0
P P21 1 0.15086800 0.00000000 0.35293400 1.0
P P22 1 0.00000000 0.35293400 0.84913200 1.0
P P23 1 0.50000000 0.14706600 0.65086800 1.0
P P24 1 0.00000000 0.64706600 0.84913200 1.0
P P25 1 0.50000000 0.85293400 0.65086800 1.0
P P26 1 0.35293400 0.84913200 0.00000000 1.0
P P27 1 0.14706600 0.65086800 0.50000000 1.0
P P28 1 0.64706600 0.84913200 0.00000000 1.0
P P29 1 0.85293400 0.65086800 0.50000000 1.0
P P30 1 0.84913200 0.00000000 0.35293400 1.0
P P31 1 0.65086800 0.50000000 0.14706600 1.0
P P32 1 0.84913200 0.00000000 0.64706600 1.0
P P33 1 0.65086800 0.50000000 0.85293400 1.0
|
[
[
0,
0,
0
],
[
1.5912954971196585,
2.7562046502558157,
1.1252158364172238
],
[
4.334457753479339e-17,
7.507501050622775e-17,
3.37564751
],
[
4.773886491358976,
2.7562046502558157,
-3.375647510748329
],
[
3.1825909942393174,
4.2195062890420956e-16,
-1.1252158371655525
],
[
-0.16294229372306443,
1.9455166640667725,
2.267543955802902
],
[
3.3455332879623825,
3.5668926364448597,
-0.01711228296845429
],
[
-1.0990441480406636,
3.5668926364448597,
3.5913918938314
],
[
4.281635142279981,
1.9455166640667723,
-1.3409602209969524
],
[
2.539497562397355,
2.7352464700952708,
3.159903125942802
],
[
0.6430934318419611,
2.7771628304163616,
-0.9094714531083553
],
[
1.6033957080797563,
1.1138704977171836,
4.4837510639713
],
[
1.5791952861595608,
4.398538802794448,
-2.2333193911368534
],
[
4.5988439866758135,
0.8316461663495889,
2.233319390168417
],
[
-1.4162529924364973,
4.680763134162043,
0.017112282666030793
],
[
2.726640278040616,
0.8316461663495893,
0.9094714525801334
],
[
0.45595071619870065,
4.680763134162043,
1.3409602202543147
]
] |
[
[
6.365181988478636,
0,
-2.250431674331105
],
[
-3.1825909942393187,
5.5124093005116315,
-2.2504316728344476
],
[
0,
0,
6.75129502
]
] |
[
62,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.595085
| 0
| 0
| 204
| 204
|
[
"Fe",
"P",
"Sm"
] |
mp-30818
|
mp-30818
|
Li2AlPt
|
# generated using pymatgen
data_Li2AlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28047656
_cell_length_b 4.28047656
_cell_length_c 4.28047656
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlPt
_chemical_formula_sum 'Li2 Al1 Pt1'
_cell_volume 55.45763828
_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_Li2AlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05350800
_cell_length_b 6.05350800
_cell_length_c 6.05350800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlPt
_chemical_formula_sum 'Li8 Al4 Pt4'
_cell_volume 221.83055361
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.50000000 0.00000000 0.00000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 1.0
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.00000000 0.50000000 0.50000000 1.0
Al Al10 1 0.50000000 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt12 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt13 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
3.707001441263826,
2.621245856985956,
6.42071484
],
[
2.4713342941758834,
1.7474972379906377,
4.28047656
],
[
0,
0,
0
],
[
1.2356671470879421,
0.8737486189953186,
2.140238280000001
]
] |
[
[
3.7070014412638255,
0,
2.1402382799999997
],
[
1.2356671470879428,
3.4949944759812746,
2.1402382799999997
],
[
0,
0,
4.28047656
]
] |
[
3,
3,
13,
78
] |
[
1,
1,
1
] | -0.703323
| 0
| 0
| 216
| 216
|
[
"Li",
"Al",
"Pt"
] |
mp-1225166
|
mp-1225166
|
Fe4Te3S
|
# generated using pymatgen
data_Fe4Te3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68155100
_cell_length_b 3.68155100
_cell_length_c 12.82812400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe4Te3S
_chemical_formula_sum 'Fe4 Te3 S1'
_cell_volume 173.87005497
_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
Fe Fe0 1 0.50000000 0.00000000 0.00300400 1
Fe Fe1 1 0.50000000 0.00000000 0.48637300 1
Fe Fe2 1 0.00000000 0.50000000 0.00300400 1
Fe Fe3 1 0.00000000 0.50000000 0.48637300 1
Te Te4 1 0.50000000 0.50000000 0.86161400 1
Te Te5 1 0.00000000 0.00000000 0.14413400 1
Te Te6 1 0.00000000 0.00000000 0.61539200 1
S S7 1 0.50000000 0.50000000 0.40010600 1
|
# generated using pymatgen
data_Fe4Te3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68155100
_cell_length_b 3.68155100
_cell_length_c 12.82812400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe4Te3S
_chemical_formula_sum 'Fe4 Te3 S1'
_cell_volume 173.87005497
_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
Fe Fe0 1 0.50000000 0.00000000 0.00300400 1.0
Fe Fe1 1 0.50000000 0.00000000 0.48637300 1.0
Fe Fe2 1 0.00000000 0.50000000 0.00300400 1.0
Fe Fe3 1 0.00000000 0.50000000 0.48637300 1.0
Te Te4 1 0.50000000 0.50000000 0.86161400 1.0
Te Te5 1 0.00000000 0.00000000 0.14413400 1.0
Te Te6 1 0.00000000 0.00000000 0.61539200 1.0
S S7 1 0.50000000 0.50000000 0.40010600 1.0
|
[
[
1.8407755,
0,
0.03853568449600012
],
[
1.8407755,
0,
6.239253154252
],
[
-1.1271499120119342e-16,
1.8407755,
0.03853568449600012
],
[
-1.1271499120119342e-16,
1.8407755,
6.239253154252
],
[
1.8407754999999997,
1.8407755,
11.052891232136
],
[
0,
0,
1.8489688246160003
],
[
0,
0,
7.894324884608001
],
[
1.8407754999999997,
1.8407755,
5.132609381144
]
] |
[
[
3.681551,
0,
2.2542998240238684e-16
],
[
-2.2542998240238684e-16,
3.681551,
2.2542998240238684e-16
],
[
0,
0,
12.828124
]
] |
[
26,
26,
26,
26,
52,
52,
52,
16
] |
[
1,
1,
1
] | -0.379379
| 0
| 0.069978
| 99
| 99
|
[
"Fe",
"S",
"Te"
] |
mp-2784
|
mp-2784
|
Na2Te
|
# generated using pymatgen
data_Na2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18352546
_cell_length_b 5.18352546
_cell_length_c 5.18352546
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Te
_chemical_formula_sum 'Na2 Te1'
_cell_volume 98.48287287
_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
Na Na0 1 0.75000000 0.75000000 0.75000000 1
Na Na1 1 0.25000000 0.25000000 0.25000000 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Na2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33061201
_cell_length_b 7.33061201
_cell_length_c 7.33061201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Te
_chemical_formula_sum 'Na8 Te4'
_cell_volume 393.93149253
_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 1 0.75000000 0.25000000 0.25000000 1.0
Na Na1 1 0.75000000 0.25000000 0.75000000 1.0
Na Na2 1 0.75000000 0.75000000 0.75000000 1.0
Na Na3 1 0.75000000 0.75000000 0.25000000 1.0
Na Na4 1 0.25000000 0.25000000 0.75000000 1.0
Na Na5 1 0.25000000 0.25000000 0.25000000 1.0
Na Na6 1 0.25000000 0.75000000 0.25000000 1.0
Na Na7 1 0.25000000 0.75000000 0.75000000 1.0
Te Te8 1 0.00000000 0.00000000 0.00000000 1.0
Te Te9 1 0.00000000 0.50000000 0.50000000 1.0
Te Te10 1 0.50000000 0.00000000 0.50000000 1.0
Te Te11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.4963549098411393,
1.0580827038104546,
2.591762729999999
],
[
4.489064729523417,
3.1742481114313637,
7.7752881899999995
],
[
0,
0,
0
]
] |
[
[
4.489064729523418,
0,
2.5917627300000006
],
[
1.4963549098411393,
4.232330815241818,
2.59176273
],
[
0,
0,
5.183525459999999
]
] |
[
11,
11,
52
] |
[
1,
1,
1
] | -1.069589
| 2.2825
| 0
| 225
| 225
|
[
"Na",
"Te"
] |
mp-8761
|
mp-8761
|
NdCoC2
|
# generated using pymatgen
data_NdCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79772498
_cell_length_b 3.79772498
_cell_length_c 7.40485963
_cell_angle_alpha 81.78517344
_cell_angle_beta 81.78517344
_cell_angle_gamma 90.02871833
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoC2
_chemical_formula_sum 'Nd2 Co2 C4'
_cell_volume 104.59391989
_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
Nd Nd0 1 0.06915800 0.92368900 0.45201400 1
Nd Nd1 1 0.92368900 0.06915800 0.95201400 1
Co Co2 1 0.62533600 0.48309000 0.25755800 1
Co Co3 1 0.48309000 0.62533600 0.75755800 1
C C4 1 0.40354900 0.55492500 0.02520200 1
C C5 1 0.55492500 0.40354900 0.52520100 1
C C6 1 0.50688800 0.14536500 0.67822700 1
C C7 1 0.14536500 0.50688800 0.17822700 1
|
# generated using pymatgen
data_NdCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36944800
_cell_length_b 5.37214000
_cell_length_c 7.40485963
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.66099600
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoC2
_chemical_formula_sum 'Nd4 Co4 C8'
_cell_volume 209.18784005
_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 1 0.49642350 0.42726550 0.54798600 1.0
Nd Nd1 1 0.49642350 0.57273450 0.04798600 1.0
Nd Nd2 1 0.99642350 0.92726550 0.54798600 1.0
Nd Nd3 1 0.99642350 0.07273450 0.04798600 1.0
Co Co4 1 0.55421300 0.92887700 0.74244200 1.0
Co Co5 1 0.55421300 0.07112300 0.24244200 1.0
Co Co6 1 0.05421300 0.42887700 0.74244200 1.0
Co Co7 1 0.05421300 0.57112300 0.24244200 1.0
C C8 1 0.47923700 0.07568800 0.97479800 1.0
C C9 1 0.47923700 0.92431200 0.47479800 1.0
C C10 1 0.32612650 0.81923850 0.32177300 1.0
C C11 1 0.32612650 0.18076150 0.82177300 1.0
C C12 1 0.97923700 0.57568800 0.97479800 1.0
C C13 1 0.97923700 0.42431200 0.47479800 1.0
C C14 1 0.82612650 0.31923850 0.32177300 1.0
C C15 1 0.82612650 0.68076150 0.82177300 1.0
|
[
[
3.4926845929358032,
0.28676915234264494,
2.800580585269932
],
[
0.21212335181782643,
3.4980117061096334,
6.503010400269932
],
[
1.3667829575075556,
1.9424963968161413,
1.4233787752051132
],
[
1.9128681367509857,
1.407950068709684,
5.1258085902051125
],
[
2.2061921521343635,
1.6725476075389218,
-0.3785544640834029
],
[
1.625056724121249,
2.241403568082228,
3.3238679460569673
],
[
1.7848938107886076,
3.21163337542892,
4.290836800435703
],
[
3.172787686578596,
1.8530658784446057,
0.5884069854357022
]
] |
[
[
3.758757622864642,
0,
-0.5426381448746002
],
[
-0.08026195760461703,
3.757900595492719,
-0.5426381448746002
],
[
0,
0,
7.40485963
]
] |
[
60,
60,
27,
27,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.268732
| 0
| 0
| 9
| 9
|
[
"C",
"Co",
"Nd"
] |
mp-1187305
|
mp-1187305
|
Tb3Sc
|
# generated using pymatgen
data_Tb3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93038200
_cell_length_b 4.93038200
_cell_length_c 4.93038200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Sc
_chemical_formula_sum 'Tb3 Sc1'
_cell_volume 119.85101257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.50000000 0.50000000 1
Tb Tb1 1 0.50000000 0.00000000 0.50000000 1
Tb Tb2 1 0.50000000 0.50000000 0.00000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tb3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93038200
_cell_length_b 4.93038200
_cell_length_c 4.93038200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Sc
_chemical_formula_sum 'Tb3 Sc1'
_cell_volume 119.85101257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb1 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.5094941337184313e-16,
2.465191,
2.465191
],
[
2.465191,
0,
2.465191
],
[
2.465191,
2.465191,
3.0189882674368626e-16
],
[
0,
0,
0
]
] |
[
[
4.930382,
0,
3.0189882674368626e-16
],
[
-3.0189882674368626e-16,
4.930382,
3.0189882674368626e-16
],
[
0,
0,
4.930382
]
] |
[
65,
65,
65,
21
] |
[
1,
1,
1
] | 0.038718
| 0
| 0.038718
| 221
| 221
|
[
"Sc",
"Tb"
] |
mp-10408
|
mp-10408
|
K2CN2
|
# generated using pymatgen
data_K2CN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09726656
_cell_length_b 4.09726656
_cell_length_c 5.91792972
_cell_angle_alpha 76.25820959
_cell_angle_beta 76.25820959
_cell_angle_gamma 89.51484818
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CN2
_chemical_formula_sum 'K2 C1 N2'
_cell_volume 93.62058104
_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 0.67526600 0.67526600 0.70809300 1
K K1 1 0.32473400 0.32473400 0.29190700 1
C C2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.84761000 0.84761000 0.20645300 1
N N4 1 0.15239000 0.15239000 0.79354700 1
|
# generated using pymatgen
data_K2CN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81889001
_cell_length_b 5.76982601
_cell_length_c 5.91792972
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.54386728
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CN2
_chemical_formula_sum 'K4 C2 N4'
_cell_volume 187.24116261
_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 1 0.82473400 0.50000000 0.70809300 1.0
K K1 1 0.17526600 0.50000000 0.29190700 1.0
K K2 1 0.32473400 0.00000000 0.70809300 1.0
K K3 1 0.67526600 0.00000000 0.29190700 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
C C5 1 0.50000000 0.50000000 0.00000000 1.0
N N6 1 0.65239000 0.50000000 0.20645300 1.0
N N7 1 0.34761000 0.50000000 0.79354700 1.0
N N8 1 0.15239000 0.00000000 0.20645300 1.0
N N9 1 0.84761000 0.00000000 0.79354700 1.0
|
[
[
2.5509436496044966,
2.684075779422509,
5.504906868607131
],
[
1.226743439045749,
1.2907664004332946,
2.3596072483315145
],
[
0,
0,
0
],
[
3.2020053532108346,
3.369115980067577,
2.871718745172325
],
[
0.5756817354394109,
0.6057261997882258,
4.99279537176632
]
] |
[
[
3.9799868793870394,
0,
0.9732921984693228
],
[
-0.20229979073679374,
3.9748421798558033,
0.9732921984693228
],
[
0,
0,
5.91792972
]
] |
[
19,
19,
6,
7,
7
] |
[
1,
1,
1
] | -0.617203
| 3.1433
| 0
| 12
| 12
|
[
"K",
"C",
"N"
] |
mp-1206134
|
mp-1206134
|
Ba2CdOsO6
|
# generated using pymatgen
data_Ba2CdOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97198487
_cell_length_b 5.97198487
_cell_length_c 5.97198487
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CdOsO6
_chemical_formula_sum 'Ba2 Cd1 Os1 O6'
_cell_volume 150.60559246
_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 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76966400 0.23033600 0.23033600 1
O O5 1 0.23033600 0.76966400 0.76966400 1
O O6 1 0.23033600 0.76966400 0.23033600 1
O O7 1 0.76966400 0.23033600 0.76966400 1
O O8 1 0.23033600 0.23033600 0.76966400 1
O O9 1 0.76966400 0.76966400 0.23033600 1
|
# generated using pymatgen
data_Ba2CdOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44566200
_cell_length_b 8.44566200
_cell_length_c 8.44566200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CdOsO6
_chemical_formula_sum 'Ba8 Cd4 Os4 O24'
_cell_volume 602.42236928
_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 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23033600 0.00000000 1.0
O O17 1 0.00000000 0.76966400 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.73033600 1.0
O O19 1 0.00000000 0.50000000 0.26966400 1.0
O O20 1 0.73033600 0.50000000 0.00000000 1.0
O O21 1 0.76966400 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.73033600 0.50000000 1.0
O O23 1 0.00000000 0.26966400 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.23033600 1.0
O O25 1 0.00000000 0.00000000 0.76966400 1.0
O O26 1 0.73033600 0.00000000 0.50000000 1.0
O O27 1 0.76966400 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.23033600 0.50000000 1.0
O O29 1 0.50000000 0.76966400 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.23033600 1.0
O O31 1 0.50000000 0.50000000 0.76966400 1.0
O O32 1 0.23033600 0.50000000 0.50000000 1.0
O O33 1 0.26966400 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.73033600 0.00000000 1.0
O O35 1 0.50000000 0.26966400 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.73033600 1.0
O O37 1 0.50000000 0.00000000 0.26966400 1.0
O O38 1 0.23033600 0.00000000 0.00000000 1.0
O O39 1 0.26966400 0.50000000 0.00000000 1.0
|
[
[
5.171890608436307,
3.657078920780332,
8.957977305
],
[
1.7239635361454355,
1.2190263069267768,
2.985992435
],
[
3.44792707229087,
2.438052613853554,
5.97198487
],
[
0,
0,
0
],
[
2.5181452662686263,
3.752962653977964,
4.36155554201632
],
[
4.377708878313117,
1.1231425737291445,
7.582414197983679
],
[
2.5181452662686263,
3.752962653977964,
7.582414197983679
],
[
4.377708878313117,
1.1231425737291445,
4.361555542016319
],
[
1.588363460246381,
1.1231425737291445,
5.97198487
],
[
5.307490684335362,
3.752962653977964,
5.97198487
]
] |
[
[
5.171890608436307,
0,
2.985992435
],
[
1.723963536145436,
4.876105227707109,
2.985992435
],
[
0,
0,
5.971984869999999
]
] |
[
56,
56,
48,
76,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.22686
| 0
| 0
| 225
| 225
|
[
"Ba",
"Cd",
"O",
"Os"
] |
mp-12559
|
mp-12559
|
MnAsPd2
|
# generated using pymatgen
data_MnAsPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45432583
_cell_length_b 4.45432583
_cell_length_c 4.45432583
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAsPd2
_chemical_formula_sum 'Mn1 As1 Pd2'
_cell_volume 62.49293883
_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 1 0.50000000 0.50000000 0.50000000 1
As As1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_MnAsPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29936800
_cell_length_b 6.29936800
_cell_length_c 6.29936800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAsPd2
_chemical_formula_sum 'Mn4 As4 Pd8'
_cell_volume 249.97175531
_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
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
As As5 1 0.00000000 0.50000000 0.50000000 1.0
As As6 1 0.50000000 0.00000000 0.50000000 1.0
As As7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.571706217008803,
1.8184709052665278,
4.454325829999999
],
[
0,
0,
0
],
[
1.2858531085044016,
0.9092354526332637,
2.2271629149999987
],
[
3.8575593255132046,
2.727706357899791,
6.681488745
]
] |
[
[
3.8575593255132046,
0,
2.2271629150000005
],
[
1.2858531085044016,
3.6369418105330547,
2.227162915
],
[
0,
0,
4.454325829999999
]
] |
[
25,
33,
46,
46
] |
[
1,
1,
1
] | -0.241132
| 0
| 0.064605
| 225
| 225
|
[
"Mn",
"As",
"Pd"
] |
mp-759844
|
mp-759844
|
Li6MnF8
|
# generated using pymatgen
data_Li6MnF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95988769
_cell_length_b 5.95988769
_cell_length_c 5.95988769
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6MnF8
_chemical_formula_sum 'Li6 Mn1 F8'
_cell_volume 149.69222009
_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 0.50000000 0.50000000 0.00000000 1
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Li Li3 1 0.50000000 0.00000000 0.50000000 1
Li Li4 1 0.00000000 0.50000000 0.00000000 1
Li Li5 1 0.00000000 0.50000000 0.50000000 1
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1
F F7 1 0.75333300 0.24666700 0.24666700 1
F F8 1 0.75333300 0.75333300 0.24666700 1
F F9 1 0.24666700 0.75333300 0.24666700 1
F F10 1 0.75333300 0.24666700 0.75333300 1
F F11 1 0.25000000 0.25000000 0.25000000 1
F F12 1 0.75000000 0.75000000 0.75000000 1
F F13 1 0.24666700 0.75333300 0.75333300 1
F F14 1 0.24666700 0.24666700 0.75333300 1
|
# generated using pymatgen
data_Li6MnF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42855400
_cell_length_b 8.42855400
_cell_length_c 8.42855400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6MnF8
_chemical_formula_sum 'Li24 Mn4 F32'
_cell_volume 598.76888064
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.00000000 0.75000000 1.0
Li Li2 1 0.00000000 0.25000000 0.25000000 1.0
Li Li3 1 0.75000000 0.25000000 0.00000000 1.0
Li Li4 1 0.75000000 0.75000000 0.00000000 1.0
Li Li5 1 0.75000000 0.00000000 0.25000000 1.0
Li Li6 1 0.00000000 0.75000000 0.25000000 1.0
Li Li7 1 0.75000000 0.50000000 0.25000000 1.0
Li Li8 1 0.00000000 0.75000000 0.75000000 1.0
Li Li9 1 0.75000000 0.75000000 0.50000000 1.0
Li Li10 1 0.75000000 0.25000000 0.50000000 1.0
Li Li11 1 0.75000000 0.50000000 0.75000000 1.0
Li Li12 1 0.50000000 0.25000000 0.25000000 1.0
Li Li13 1 0.25000000 0.00000000 0.25000000 1.0
Li Li14 1 0.50000000 0.25000000 0.75000000 1.0
Li Li15 1 0.25000000 0.25000000 0.50000000 1.0
Li Li16 1 0.25000000 0.75000000 0.50000000 1.0
Li Li17 1 0.25000000 0.00000000 0.75000000 1.0
Li Li18 1 0.50000000 0.75000000 0.75000000 1.0
Li Li19 1 0.25000000 0.50000000 0.75000000 1.0
Li Li20 1 0.50000000 0.75000000 0.25000000 1.0
Li Li21 1 0.25000000 0.75000000 0.00000000 1.0
Li Li22 1 0.25000000 0.25000000 0.00000000 1.0
Li Li23 1 0.25000000 0.50000000 0.25000000 1.0
Mn Mn24 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn25 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn26 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn27 1 0.50000000 0.50000000 0.00000000 1.0
F F28 1 0.00000000 0.24666700 0.00000000 1.0
F F29 1 0.75333300 0.00000000 0.00000000 1.0
F F30 1 0.00000000 0.50000000 0.74666700 1.0
F F31 1 0.00000000 0.50000000 0.25333300 1.0
F F32 1 0.75000000 0.25000000 0.75000000 1.0
F F33 1 0.75000000 0.25000000 0.25000000 1.0
F F34 1 0.00000000 0.75333300 0.00000000 1.0
F F35 1 0.74666700 0.50000000 0.00000000 1.0
F F36 1 0.00000000 0.74666700 0.50000000 1.0
F F37 1 0.75333300 0.50000000 0.50000000 1.0
F F38 1 0.00000000 0.00000000 0.24666700 1.0
F F39 1 0.00000000 0.00000000 0.75333300 1.0
F F40 1 0.75000000 0.75000000 0.25000000 1.0
F F41 1 0.75000000 0.75000000 0.75000000 1.0
F F42 1 0.00000000 0.25333300 0.50000000 1.0
F F43 1 0.74666700 0.00000000 0.50000000 1.0
F F44 1 0.50000000 0.24666700 0.50000000 1.0
F F45 1 0.25333300 0.00000000 0.50000000 1.0
F F46 1 0.50000000 0.50000000 0.24666700 1.0
F F47 1 0.50000000 0.50000000 0.75333300 1.0
F F48 1 0.25000000 0.25000000 0.25000000 1.0
F F49 1 0.25000000 0.25000000 0.75000000 1.0
F F50 1 0.50000000 0.75333300 0.50000000 1.0
F F51 1 0.24666700 0.50000000 0.50000000 1.0
F F52 1 0.50000000 0.74666700 0.00000000 1.0
F F53 1 0.25333300 0.50000000 0.00000000 1.0
F F54 1 0.50000000 0.00000000 0.74666700 1.0
F F55 1 0.50000000 0.00000000 0.25333300 1.0
F F56 1 0.25000000 0.75000000 0.75000000 1.0
F F57 1 0.25000000 0.75000000 0.25000000 1.0
F F58 1 0.50000000 0.25333300 0.00000000 1.0
F F59 1 0.24666700 0.00000000 0.00000000 1.0
|
[
[
1.146973605654324e-16,
3.2441312576006296e-16,
2.979943845
],
[
2.580707071621078,
1.6220656288003148e-16,
4.4699157675
],
[
3.440942762161437,
2.4331139607991217,
2.979943845
],
[
0.8602356905403594,
2.4331139607991217,
4.4699157675
],
[
2.5807070716210774,
1.6220656288003148e-16,
7.449859612500001
],
[
0.8602356905403594,
2.4331139607991217,
7.449859612500001
],
[
0,
0,
0
],
[
2.569238409394794,
3.6658900788613695,
4.45005146182923
],
[
5.184351467694724,
3.6658900788613695,
5.959887690000001
],
[
2.569238409394794,
3.6658900788613695,
7.4697239181707715
],
[
4.3126471149280805,
1.2003378427368738,
4.45005146182923
],
[
5.161414143242156,
3.649670941198683,
8.939831535000001
],
[
1.7204713810807188,
1.2165569803995613,
2.979943845
],
[
4.3126471149280805,
1.2003378427368738,
7.4697239181707715
],
[
1.6975340566281503,
1.2003378427368738,
5.95988769
]
] |
[
[
5.161414143242156,
0,
2.9799438450000006
],
[
1.7204713810807188,
4.866227921598243,
2.9799438450000006
],
[
0,
0,
5.95988769
]
] |
[
3,
3,
3,
3,
3,
3,
25,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.057411
| 4.5332
| 0.06901
| 225
| 225
|
[
"F",
"Li",
"Mn"
] |
mp-20343
|
mp-20343
|
NaAuO2
|
# generated using pymatgen
data_NaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97282382
_cell_length_b 5.97282382
_cell_length_c 5.98051300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.10892251
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAuO2
_chemical_formula_sum 'Na2 Au2 O4'
_cell_volume 128.07461803
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.28738100 0.71261900 0.25000000 1
Na Na1 1 0.71261900 0.28738100 0.75000000 1
Au Au2 1 0.99670000 0.00330000 0.75000000 1
Au Au3 1 0.00330000 0.99670000 0.25000000 1
O O4 1 0.87780100 0.12219900 0.49325700 1
O O5 1 0.12219900 0.87780100 0.50674300 1
O O6 1 0.87780100 0.12219900 0.00674300 1
O O7 1 0.12219900 0.87780100 0.99325700 1
|
# generated using pymatgen
data_NaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77964000
_cell_length_b 11.33193801
_cell_length_c 5.98051300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAuO2
_chemical_formula_sum 'Na4 Au4 O8'
_cell_volume 256.14923636
_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 1 0.50000000 0.21261900 0.75000000 1.0
Na Na1 1 0.00000000 0.28738100 0.25000000 1.0
Na Na2 1 0.00000000 0.71261900 0.75000000 1.0
Na Na3 1 0.50000000 0.78738100 0.25000000 1.0
Au Au4 1 0.00000000 0.00330000 0.25000000 1.0
Au Au5 1 0.50000000 0.49670000 0.75000000 1.0
Au Au6 1 0.50000000 0.50330000 0.25000000 1.0
Au Au7 1 0.00000000 0.99670000 0.75000000 1.0
O O8 1 0.00000000 0.12219900 0.50674300 1.0
O O9 1 0.50000000 0.37780100 0.49325700 1.0
O O10 1 0.00000000 0.12219900 0.99325700 1.0
O O11 1 0.50000000 0.37780100 0.00674300 1.0
O O12 1 0.50000000 0.62219900 0.50674300 1.0
O O13 1 0.00000000 0.87780100 0.49325700 1.0
O O14 1 0.50000000 0.62219900 0.99325700 1.0
O O15 1 0.00000000 0.87780100 0.00674300 1.0
|
[
[
1.8898200011136639,
2.4093853270925965,
4.4853847500000015
],
[
-7.77976055109072e-16,
3.2565836763656946,
1.4951282500000005
],
[
-4.267092787577568e-16,
0.03739539542282563,
1.49512825
],
[
1.8898200011136632,
5.628573608035466,
4.4853847500000015
],
[
-2.988759315630891e-16,
1.3847514925071998,
3.030583099159
],
[
1.8898200011136632,
4.281217510951091,
2.949929900841001
],
[
-2.988759315630891e-16,
1.3847514925071998,
5.940186400841
],
[
1.8898200011136632,
4.281217510951091,
0.040326599159001546
]
] |
[
[
3.7796400022273287,
0,
1.0706848725862613e-15
],
[
-1.8898200011136654,
5.66596900345829,
3.6572997865170333e-16
],
[
0,
0,
5.980513
]
] |
[
11,
11,
79,
79,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.086143
| 1.1842
| 0.026323
| 63
| 63
|
[
"Na",
"Au",
"O"
] |
mp-504687
|
mp-504687
|
USnTe
|
# generated using pymatgen
data_USnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28136200
_cell_length_b 4.28136200
_cell_length_c 9.02997300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USnTe
_chemical_formula_sum 'U2 Sn2 Te2'
_cell_volume 165.51995208
_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 1 0.50000000 0.00000000 0.28202100 1
U U1 1 0.00000000 0.50000000 0.71797900 1
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.50000000 0.00000000 0.63729400 1
Te Te5 1 0.00000000 0.50000000 0.36270600 1
|
# generated using pymatgen
data_USnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28136200
_cell_length_b 4.28136200
_cell_length_c 9.02997300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USnTe
_chemical_formula_sum 'U2 Sn2 Te2'
_cell_volume 165.51995208
_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 1 0.50000000 0.00000000 0.28202100 1.0
U U1 1 0.00000000 0.50000000 0.71797900 1.0
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
Te Te4 1 0.50000000 0.00000000 0.63729400 1.0
Te Te5 1 0.00000000 0.50000000 0.36270600 1.0
|
[
[
2.140681,
0,
2.5466420154330005
],
[
-1.3107890673227776e-16,
2.140681,
6.483330984567001
],
[
2.140681,
2.140681,
2.621578134645555e-16
],
[
0,
0,
0
],
[
2.140681,
0,
5.754747613062
],
[
-1.3107890673227776e-16,
2.140681,
3.2752253869379997
]
] |
[
[
4.281362,
0,
2.621578134645555e-16
],
[
-2.621578134645555e-16,
4.281362,
2.621578134645555e-16
],
[
0,
0,
9.029973
]
] |
[
92,
92,
50,
50,
52,
52
] |
[
1,
1,
1
] | -0.570339
| 0
| 0
| 129
| 129
|
[
"U",
"Sn",
"Te"
] |
mp-556584
|
mp-556584
|
Pm2O3
|
# generated using pymatgen
data_Pm2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46748729
_cell_length_b 7.46748729
_cell_length_c 8.97328184
_cell_angle_alpha 80.02914984
_cell_angle_beta 80.02914984
_cell_angle_gamma 28.33184862
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2O3
_chemical_formula_sum 'Pm6 O9'
_cell_volume 233.65219507
_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
Pm Pm0 1 0.03222100 0.03222100 0.18657700 1
Pm Pm1 1 0.63381300 0.63381300 0.51061000 1
Pm Pm2 1 0.96777900 0.96777900 0.81342300 1
Pm Pm3 1 0.30755500 0.30755500 0.13903300 1
Pm Pm4 1 0.36618700 0.36618700 0.48939000 1
Pm Pm5 1 0.69244500 0.69244500 0.86096700 1
O O6 1 0.87066900 0.87066900 0.28531800 1
O O7 1 0.47342000 0.47342000 0.65648000 1
O O8 1 0.79794200 0.79794200 0.62601500 1
O O9 1 0.20205800 0.20205800 0.37398500 1
O O10 1 0.50000000 0.50000000 0.00000000 1
O O11 1 0.12933100 0.12933100 0.71468200 1
O O12 1 0.17486900 0.17486900 0.02672900 1
O O13 1 0.82513100 0.82513100 0.97327100 1
O O14 1 0.52658000 0.52658000 0.34352000 1
|
# generated using pymatgen
data_Pm2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.48081800
_cell_length_b 3.65504800
_cell_length_c 8.97328184
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.28691262
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2O3
_chemical_formula_sum 'Pm12 O18'
_cell_volume 467.30438973
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.53222100 0.50000000 0.81342300 1.0
Pm Pm1 1 0.63381300 0.00000000 0.48939000 1.0
Pm Pm2 1 0.96777900 0.00000000 0.18657700 1.0
Pm Pm3 1 0.80755500 0.50000000 0.86096700 1.0
Pm Pm4 1 0.86618700 0.50000000 0.51061000 1.0
Pm Pm5 1 0.69244500 0.00000000 0.13903300 1.0
Pm Pm6 1 0.03222100 0.00000000 0.81342300 1.0
Pm Pm7 1 0.13381300 0.50000000 0.48939000 1.0
Pm Pm8 1 0.46777900 0.50000000 0.18657700 1.0
Pm Pm9 1 0.30755500 0.00000000 0.86096700 1.0
Pm Pm10 1 0.36618700 0.00000000 0.51061000 1.0
Pm Pm11 1 0.19244500 0.50000000 0.13903300 1.0
O O12 1 0.87066900 0.00000000 0.71468200 1.0
O O13 1 0.97342000 0.50000000 0.34352000 1.0
O O14 1 0.79794200 0.00000000 0.37398500 1.0
O O15 1 0.70205800 0.50000000 0.62601500 1.0
O O16 1 0.00000000 0.50000000 0.00000000 1.0
O O17 1 0.62933100 0.50000000 0.28531800 1.0
O O18 1 0.67486900 0.50000000 0.97327100 1.0
O O19 1 0.82513100 0.00000000 0.02672900 1.0
O O20 1 0.52658000 0.00000000 0.65648000 1.0
O O21 1 0.37066900 0.50000000 0.71468200 1.0
O O22 1 0.47342000 0.00000000 0.34352000 1.0
O O23 1 0.29794200 0.50000000 0.37398500 1.0
O O24 1 0.20205800 0.00000000 0.62601500 1.0
O O25 1 0.50000000 0.00000000 0.00000000 1.0
O O26 1 0.12933100 0.00000000 0.28531800 1.0
O O27 1 0.17486900 0.00000000 0.97327100 1.0
O O28 1 0.32513100 0.50000000 0.02672900 1.0
O O29 1 0.02658000 0.50000000 0.65648000 1.0
|
[
[
1.8275239995924608,
6.6649391477353594,
0.4645558869890077
],
[
-2.1686950324814724e-15,
5.217451129041209,
3.634906939672249
],
[
-5.216075222957129e-16,
0.45908645809063664,
7.215752007117022
],
[
1.8275239995924624,
2.7419662154263684,
0.7499295520255895
],
[
1.8275239995924624,
1.906574476784788,
4.04540095443378
],
[
-1.988796356685321e-15,
4.382059390399629,
6.93037834208044
],
[
-4.796121384611179e-16,
1.8427147112541626,
2.225795601232294
],
[
1.8275239995924624,
0.37871320120570917,
5.822045567359477
],
[
-1.5743300626904486e-15,
2.8789327317239772,
5.094897571948712
],
[
1.8275239995924617,
4.245092874102019,
2.585410322157317
],
[
-1.814654204769791e-15,
7.124025605825997,
-1.2929739458939715
],
[
1.827523999592461,
5.281310894571835,
5.454512292873735
],
[
1.8275239995924615,
4.632483138495624,
-0.6009249737035458
],
[
-1.4461055817403009e-15,
2.491542467330372,
8.281232867809575
],
[
-2.0608892407772564e-15,
6.745312404620288,
1.858262326746552
]
] |
[
[
3.6550479991849256,
0,
2.2380714164658784e-16
],
[
-1.8275239995924646,
7.124025605825999,
-1.292973945893972
],
[
0,
0,
8.97328184
]
] |
[
61,
61,
61,
61,
61,
61,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.805339
| 3.7268
| 0.030762
| 12
| 12
|
[
"O",
"Pm"
] |
mp-1229079
|
mp-1229079
|
AgSbWO7
|
# generated using pymatgen
data_AgSbWO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38045411
_cell_length_b 7.38045411
_cell_length_c 7.38045411
_cell_angle_alpha 120.93272627
_cell_angle_beta 119.62805207
_cell_angle_gamma 89.51877902
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSbWO7
_chemical_formula_sum 'Ag2 Sb2 W2 O14'
_cell_volume 283.01017610
_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
Ag Ag0 1 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.50000000 0.00000000 0.00000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.00000000 0.50000000 1
W W4 1 0.00000000 0.00000000 0.50000000 1
W W5 1 0.00000000 0.50000000 0.00000000 1
O O6 1 0.41895200 0.66895200 0.75000000 1
O O7 1 0.58104800 0.33104800 0.25000000 1
O O8 1 0.32632000 0.07632000 0.25000000 1
O O9 1 0.94308200 0.69308200 0.25000000 1
O O10 1 0.31056600 0.68074500 0.24482500 1
O O11 1 0.93592100 0.06574100 0.25517500 1
O O12 1 0.31056600 0.06574100 0.62982100 1
O O13 1 0.93592100 0.68074500 0.87017900 1
O O14 1 0.67368000 0.92368000 0.75000000 1
O O15 1 0.05691800 0.30691800 0.75000000 1
O O16 1 0.68943400 0.31925500 0.75517500 1
O O17 1 0.06407900 0.93425900 0.74482500 1
O O18 1 0.68943400 0.93425900 0.37017900 1
O O19 1 0.06407900 0.31925500 0.12982100 1
|
# generated using pymatgen
data_AgSbWO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27616000
_cell_length_b 7.42190800
_cell_length_c 10.48127801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSbWO7
_chemical_formula_sum 'Ag4 Sb4 W4 O28'
_cell_volume 566.02035327
_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
Ag Ag0 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag1 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag2 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag3 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb6 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.00000000 0.50000000 1.0
W W8 1 0.25000000 0.25000000 0.25000000 1.0
W W9 1 0.75000000 0.25000000 0.25000000 1.0
W W10 1 0.75000000 0.75000000 0.75000000 1.0
W W11 1 0.25000000 0.75000000 0.75000000 1.0
O O12 1 0.50000000 0.75000000 0.16895200 1.0
O O13 1 0.50000000 0.25000000 0.83104800 1.0
O O14 1 0.00000000 0.75000000 0.07632000 1.0
O O15 1 0.50000000 0.25000000 0.19308200 1.0
O O16 1 0.19249800 0.56267700 0.87324300 1.0
O O17 1 0.30750200 0.43732300 0.37324300 1.0
O O18 1 0.80750200 0.56267700 0.87324300 1.0
O O19 1 0.69249800 0.43732300 0.37324300 1.0
O O20 1 0.00000000 0.25000000 0.92368000 1.0
O O21 1 0.50000000 0.75000000 0.80691800 1.0
O O22 1 0.80750200 0.43732300 0.12675700 1.0
O O23 1 0.69249800 0.56267700 0.62675700 1.0
O O24 1 0.19249800 0.43732300 0.12675700 1.0
O O25 1 0.30750200 0.56267700 0.62675700 1.0
O O26 1 0.00000000 0.25000000 0.66895200 1.0
O O27 1 0.00000000 0.75000000 0.33104800 1.0
O O28 1 0.50000000 0.25000000 0.57632000 1.0
O O29 1 0.00000000 0.75000000 0.69308200 1.0
O O30 1 0.69249800 0.06267700 0.37324300 1.0
O O31 1 0.80750200 0.93732300 0.87324300 1.0
O O32 1 0.30750200 0.06267700 0.37324300 1.0
O O33 1 0.19249800 0.93732300 0.87324300 1.0
O O34 1 0.50000000 0.75000000 0.42368000 1.0
O O35 1 0.00000000 0.25000000 0.30691800 1.0
O O36 1 0.30750200 0.93732300 0.62675700 1.0
O O37 1 0.19249800 0.06267700 0.12675700 1.0
O O38 1 0.69249800 0.93732300 0.62675700 1.0
O O39 1 0.80750200 0.06267700 0.12675700 1.0
|
[
[
2.1142424522698247,
6.0570938324073476,
7.338883798280741
],
[
5.27961382958786,
6.057093832407347,
9.132218721384584
],
[
0,
0,
0
],
[
7.387863980770984,
3.0285469162036738,
9.10122527298778
],
[
4.222492603452948,
3.0285469162036738,
3.617663294604492
],
[
1.0571212261349123,
3.0285469162036738,
9.204782482059537
],
[
4.406318149470874,
0.49091534092895045,
6.983424398699114
],
[
4.038667057435022,
5.5661784914783965,
7.632356301068758
],
[
0.850363916144048,
1.051996056812508,
5.879497670988348
],
[
5.565183527901884,
3.373304582956634,
4.9379396134129045
],
[
1.6087912419088926,
3.416685488984336,
7.382261557210767
],
[
4.710137211950769,
1.1474195130482532,
3.6057229115307097
],
[
5.502223358981095,
3.416685488984336,
9.58807785930788
],
[
0.8167050948785666,
1.1474195130482532,
1.399906609433597
],
[
7.5946212907618476,
5.00509777559484,
8.736283028779525
],
[
2.8798016790040126,
2.683789249450712,
9.677841086354968
],
[
6.836193964997004,
2.640408343423011,
7.233519142557105
],
[
3.7348479949551265,
4.909674319359094,
11.010057788237162
],
[
2.9427618479248014,
2.64040834342301,
5.027702840459992
],
[
7.628280112027331,
4.909674319359094,
13.215874090334275
]
] |
[
[
6.330742754636072,
0,
3.586669846207687
],
[
2.1142424522698247,
6.0570938324073476,
3.6486567430012973
],
[
0,
0,
7.380454110558888
]
] |
[
47,
47,
51,
51,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.509725
| 0
| 0.079148
| 74
| 74
|
[
"Ag",
"O",
"Sb",
"W"
] |
mp-1226807
|
mp-1226807
|
Ce2ThO6
|
# generated using pymatgen
data_Ce2ThO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76126619
_cell_length_b 6.76126619
_cell_length_c 6.76126619
_cell_angle_alpha 146.41805602
_cell_angle_beta 131.80179978
_cell_angle_gamma 60.02305519
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2ThO6
_chemical_formula_sum 'Ce2 Th1 O6'
_cell_volume 126.28149074
_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 0.66750600 0.66750600 0.00000000 1
Ce Ce1 1 0.33249400 0.33249400 0.00000000 1
Th Th2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.74575800 0.50000000 0.24575800 1
O O4 1 0.42043400 0.16832500 0.25210900 1
O O5 1 0.08378300 0.83167500 0.25210900 1
O O6 1 0.25424200 0.50000000 0.75424200 1
O O7 1 0.91621700 0.16832500 0.74789100 1
O O8 1 0.57956600 0.83167500 0.74789100 1
|
# generated using pymatgen
data_Ce2ThO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90640200
_cell_length_b 5.52146800
_cell_length_c 11.70949600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2ThO6
_chemical_formula_sum 'Ce4 Th2 O12'
_cell_volume 252.56298138
_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
Ce Ce0 1 0.00000000 0.00000000 0.33249400 1.0
Ce Ce1 1 0.50000000 0.50000000 0.16750600 1.0
Ce Ce2 1 0.50000000 0.50000000 0.83249400 1.0
Ce Ce3 1 0.00000000 0.00000000 0.66750600 1.0
Th Th4 1 0.00000000 0.00000000 0.00000000 1.0
Th Th5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.74575800 0.00000000 1.0
O O7 1 0.50000000 0.75210900 0.33167500 1.0
O O8 1 0.00000000 0.25210900 0.16832500 1.0
O O9 1 0.50000000 0.25424200 0.00000000 1.0
O O10 1 0.50000000 0.24789100 0.33167500 1.0
O O11 1 0.00000000 0.74789100 0.16832500 1.0
O O12 1 0.00000000 0.24575800 0.50000000 1.0
O O13 1 0.00000000 0.25210900 0.83167500 1.0
O O14 1 0.50000000 0.75210900 0.66832500 1.0
O O15 1 0.00000000 0.75424200 0.50000000 1.0
O O16 1 0.00000000 0.74789100 0.83167500 1.0
O O17 1 0.50000000 0.24789100 0.66832500 1.0
|
[
[
1.0172870879286962,
1.6605080512612216,
3.3713371608955964
],
[
2.042278161154583,
3.3335912445492952,
0.006939500691489751
],
[
0,
0,
0
],
[
1.6969686980107621,
1.2697097931654575,
-1.137432269958743
],
[
2.7160705073455644,
2.8944101524757184,
2.2399189628352287
],
[
0.006223548270841098,
4.575678674509625,
0.020618372729493448
],
[
1.3625965510725164,
3.72438950264506,
4.515708931545828
],
[
3.0533417008124384,
0.41842062130089286,
3.357658288857592
],
[
0.3434947417377146,
2.0996891433347993,
1.1383576987518578
]
] |
[
[
3.739852659743858,
0,
-1.1284851206308115
],
[
-0.6802874106605793,
4.994099295810518,
-2.254504407782102
],
[
0,
0,
6.76126619
]
] |
[
58,
58,
90,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -4.069349
| 1.9921
| 0.005557
| 71
| 71
|
[
"Ce",
"O",
"Th"
] |
mp-19313
|
mp-19313
|
Zn(FeO2)2
|
# generated using pymatgen
data_Zn(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03777886
_cell_length_b 6.03617826
_cell_length_c 6.03777883
_cell_angle_alpha 119.99128166
_cell_angle_beta 89.96882239
_cell_angle_gamma 60.00872244
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(FeO2)2
_chemical_formula_sum 'Zn2 Fe4 O8'
_cell_volume 155.59574325
_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 1 0.87500000 0.75000000 0.87500000 1
Zn Zn1 1 0.12500000 0.25000000 0.12500000 1
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1
Fe Fe3 1 0.50000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.00000000 0.50000000 1
Fe Fe5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.73941100 0.02113900 0.73941100 1
O O7 1 0.73941100 0.47886100 0.73941100 1
O O8 1 0.26054600 0.97886400 0.71827300 1
O O9 1 0.26058900 0.97886100 0.26058900 1
O O10 1 0.26058900 0.52113900 0.26058900 1
O O11 1 0.73945400 0.02113600 0.28172700 1
O O12 1 0.28172700 0.47886400 0.73945400 1
O O13 1 0.71827300 0.52113600 0.26054600 1
|
# generated using pymatgen
data_Zn(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53792985
_cell_length_b 8.53792985
_cell_length_c 8.53792985
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(FeO2)2
_chemical_formula_sum 'Zn8 Fe16 O32'
_cell_volume 622.38303523
_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
Zn Zn0 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn1 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn6 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn7 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe8 1 0.62500000 0.87500000 0.87500000 1.0
Fe Fe9 1 0.62500000 0.12500000 0.12500000 1.0
Fe Fe10 1 0.87500000 0.37500000 0.12500000 1.0
Fe Fe11 1 0.87500000 0.12500000 0.37500000 1.0
Fe Fe12 1 0.62500000 0.37500000 0.37500000 1.0
Fe Fe13 1 0.62500000 0.62500000 0.62500000 1.0
Fe Fe14 1 0.87500000 0.87500000 0.62500000 1.0
Fe Fe15 1 0.87500000 0.62500000 0.87500000 1.0
Fe Fe16 1 0.12500000 0.87500000 0.37500000 1.0
Fe Fe17 1 0.12500000 0.12500000 0.62500000 1.0
Fe Fe18 1 0.37500000 0.37500000 0.62500000 1.0
Fe Fe19 1 0.37500000 0.12500000 0.87500000 1.0
Fe Fe20 1 0.12500000 0.37500000 0.87500000 1.0
Fe Fe21 1 0.12500000 0.62500000 0.12500000 1.0
Fe Fe22 1 0.37500000 0.87500000 0.12500000 1.0
Fe Fe23 1 0.37500000 0.62500000 0.37500000 1.0
O O24 1 0.61442400 0.88557600 0.11442400 1.0
O O25 1 0.61442400 0.11442400 0.88557600 1.0
O O26 1 0.86442400 0.36442400 0.36442400 1.0
O O27 1 0.63557600 0.36442400 0.13557600 1.0
O O28 1 0.63557600 0.13557600 0.36442400 1.0
O O29 1 0.38557600 0.88557600 0.88557600 1.0
O O30 1 0.38557600 0.11442400 0.11442400 1.0
O O31 1 0.86442400 0.13557600 0.13557600 1.0
O O32 1 0.61442400 0.38557600 0.61442400 1.0
O O33 1 0.61442400 0.61442400 0.38557600 1.0
O O34 1 0.86442400 0.86442400 0.86442400 1.0
O O35 1 0.63557600 0.86442400 0.63557600 1.0
O O36 1 0.63557600 0.63557600 0.86442400 1.0
O O37 1 0.38557600 0.38557600 0.38557600 1.0
O O38 1 0.38557600 0.61442400 0.61442400 1.0
O O39 1 0.86442400 0.63557600 0.63557600 1.0
O O40 1 0.11442400 0.88557600 0.61442400 1.0
O O41 1 0.11442400 0.11442400 0.38557600 1.0
O O42 1 0.36442400 0.36442400 0.86442400 1.0
O O43 1 0.13557600 0.36442400 0.63557600 1.0
O O44 1 0.13557600 0.13557600 0.86442400 1.0
O O45 1 0.88557600 0.88557600 0.38557600 1.0
O O46 1 0.88557600 0.11442400 0.61442400 1.0
O O47 1 0.36442400 0.13557600 0.63557600 1.0
O O48 1 0.11442400 0.38557600 0.11442400 1.0
O O49 1 0.11442400 0.61442400 0.88557600 1.0
O O50 1 0.36442400 0.86442400 0.36442400 1.0
O O51 1 0.13557600 0.86442400 0.13557600 1.0
O O52 1 0.13557600 0.63557600 0.36442400 1.0
O O53 1 0.88557600 0.38557600 0.88557600 1.0
O O54 1 0.88557600 0.61442400 0.11442400 1.0
O O55 1 0.36442400 0.63557600 0.13557600 1.0
|
[
[
1.7428087433937178,
0.6161687792166518,
0.0008096219705819863
],
[
1.7437754074838656,
4.313181454516574,
0.0024758469919385906
],
[
0,
0,
3.018889415
],
[
-0.8706793736292486,
2.4646751168666134,
1.5102895652807289
],
[
1.7432920754387922,
2.4646751168666134,
-3.0172466805187392
],
[
-0.8706793736292486,
2.4646751168666134,
-1.5085998497192703
],
[
0.7980519923693397,
1.2845344480583067,
1.6380174753148846
],
[
3.6330504112847786,
1.2845344480583074,
0.0018055030903349558
],
[
2.688666397798038,
3.6450277477349693,
-4.398117579225935
],
[
2.688532158508244,
3.6448157856749197,
-1.634732006352364
],
[
-0.14646626040719385,
3.644815785674919,
0.0014799658721842846
],
[
0.797917753079547,
1.2843224859982567,
4.401403048188454
],
[
0.0008456098302581568,
3.5406191804342666,
3.0203522986572104
],
[
3.485738541047326,
1.3887310532989603,
-3.0170668296946896
]
] |
[
[
5.227942898136082,
0,
-3.017293661598938
],
[
-1.7413587472584977,
4.929350233733228,
-3.017199699438543
],
[
0,
0,
6.03777883
]
] |
[
30,
30,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.74503
| 1.6943
| 0
| 227
| 227
|
[
"Fe",
"O",
"Zn"
] |
mp-1244816
|
mp-1244816
|
Sr2YTlNi2O7
|
# generated using pymatgen
data_Sr2YTlNi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85770100
_cell_length_b 3.85766600
_cell_length_c 12.05840700
_cell_angle_alpha 90.00003386
_cell_angle_beta 90.00004396
_cell_angle_gamma 90.00579243
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YTlNi2O7
_chemical_formula_sum 'Sr2 Y1 Tl1 Ni2 O7'
_cell_volume 179.44986011
_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 0.50000000 0.50000000 0.78912300 1
Sr Sr1 1 0.50000000 0.50000100 0.21089200 1
Y Y2 1 0.49999900 0.49999800 0.49999700 1
Tl Tl3 1 0.00000000 0.00000300 0.00000700 1
Ni Ni4 1 0.99999800 0.00000000 0.64942700 1
Ni Ni5 1 0.00000100 0.00000000 0.35056600 1
O O6 1 0.49999900 0.99999900 0.62016000 1
O O7 1 0.99999900 0.49999800 0.62015400 1
O O8 1 0.50000000 0.99999900 0.37983000 1
O O9 1 0.99999900 0.50000000 0.37983700 1
O O10 1 0.00000500 0.99999900 0.81970400 1
O O11 1 0.00000000 0.00000400 0.18030000 1
O O12 1 0.50000000 0.50000100 0.00000400 1
|
# generated using pymatgen
data_Sr2YTlNi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85768350
_cell_length_b 3.85768350
_cell_length_c 12.05840700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YTlNi2O7
_chemical_formula_sum 'Sr2 Y1 Tl1 Ni2 O7'
_cell_volume 179.44986057
_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 0.50000000 0.50000000 0.78912300 1.0
Sr Sr1 1 0.50000000 0.50000000 0.21087700 1.0
Y Y2 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.00000000 0.00000000 0.64942700 1.0
Ni Ni5 1 0.00000000 0.00000000 0.35057300 1.0
O O6 1 0.50000000 0.00000000 0.62016000 1.0
O O7 1 0.00000000 0.50000000 0.62016000 1.0
O O8 1 0.50000000 0.00000000 0.37984000 1.0
O O9 1 0.00000000 0.50000000 0.37984000 1.0
O O10 1 0.00000000 0.00000000 0.81970400 1.0
O O11 1 0.00000000 0.00000000 0.18029600 1.0
O O12 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.929028000951352,
1.928850490142429,
9.515565967036261
],
[
1.9290241432853519,
1.9288504901424288,
2.54302122901698
],
[
1.9290357158933504,
1.9288466324414486,
6.029166984761781
],
[
3.8576544270013264,
3.725214549350248e-26,
0.00008668860119275744
],
[
0.0003900011233741013,
3.857693264882897,
7.8310521229864065
],
[
3.900019033779081e-10,
0.000003857700980284858,
4.227267508359041
],
[
0.0001988582276875892,
1.9288466324414486,
7.478140205220986
],
[
1.9292307168450393,
3.8576971225838776,
7.478067514756524
],
[
0.00019885861768949257,
1.928850490142429,
4.580143250908024
],
[
1.9292230015130392,
3.8576971225838776,
4.580227319732963
],
[
0.000003859616010055433,
0.00001928850490142431,
9.88432445151548
],
[
3.8580405712387043,
3.857700980284858,
2.1741301020414
],
[
1.9290241432853519,
1.9288504901424288,
0.00004789360097974542
]
] |
[
[
3.8576659999993264,
0,
0.0000022797590320345338
],
[
0.0003900019033779081,
3.857700980284858,
-0.0000029598085130256413
],
[
0,
0,
12.058407
]
] |
[
38,
38,
39,
81,
28,
28,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.241777
| 0
| 0.076097
| 123
| 123
|
[
"Ni",
"O",
"Sr",
"Tl",
"Y"
] |
mp-1215412
|
mp-1215412
|
Zr2(ZnGa)3
|
# generated using pymatgen
data_Zr2(ZnGa)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04267600
_cell_length_b 4.08240500
_cell_length_c 8.23494500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2(ZnGa)3
_chemical_formula_sum 'Zr2 Zn3 Ga3'
_cell_volume 135.90822058
_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 0.00000000 0.00000000 0.75438600 1
Zr Zr1 1 0.00000000 0.00000000 0.24561400 1
Zn Zn2 1 0.50000000 0.00000000 0.50000000 1
Zn Zn3 1 0.00000000 0.50000000 0.00000000 1
Zn Zn4 1 0.00000000 0.50000000 0.50000000 1
Ga Ga5 1 0.50000000 0.50000000 0.74327600 1
Ga Ga6 1 0.50000000 0.50000000 0.25672400 1
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr2(ZnGa)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04267600
_cell_length_b 4.08240500
_cell_length_c 8.23494500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2(ZnGa)3
_chemical_formula_sum 'Zr2 Zn3 Ga3'
_cell_volume 135.90822058
_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 0.00000000 0.00000000 0.75438600 1.0
Zr Zr1 1 0.00000000 0.00000000 0.24561400 1.0
Zn Zn2 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.74327600 1.0
Ga Ga6 1 0.50000000 0.50000000 0.25672400 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
6.21232721877
],
[
0,
0,
2.02261778123
],
[
2.021338,
0,
4.1174725
],
[
-1.2498760540182876e-16,
2.0412025,
1.2498760540182876e-16
],
[
-1.2498760540182876e-16,
2.0412025,
4.1174725
],
[
2.021338,
2.0412025,
6.120836979820001
],
[
2.021338,
2.0412025,
2.11410802018
],
[
2.021338,
0,
1.2377125558474564e-16
]
] |
[
[
4.042676,
0,
2.475425111694913e-16
],
[
-2.499752108036575e-16,
4.082405,
2.499752108036575e-16
],
[
0,
0,
8.234945
]
] |
[
40,
40,
30,
30,
30,
31,
31,
31
] |
[
1,
1,
1
] | -0.473563
| 0
| 0
| 47
| 47
|
[
"Ga",
"Zn",
"Zr"
] |
mp-1206164
|
mp-1206164
|
Tm3Ga5Ni
|
# generated using pymatgen
data_Tm3Ga5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82831453
_cell_length_b 6.82831453
_cell_length_c 4.17339000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000513
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ga5Ni
_chemical_formula_sum 'Tm3 Ga5 Ni1'
_cell_volume 168.51812390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.59114100 0.00000000 0.00000000 1
Tm Tm1 1 0.00000000 0.59114100 0.00000000 1
Tm Tm2 1 0.40885900 0.40885900 0.00000000 1
Ga Ga3 1 0.23490600 0.00000000 0.50000000 1
Ga Ga4 1 0.00000000 0.23490600 0.50000000 1
Ga Ga5 1 0.76509400 0.76509400 0.50000000 1
Ga Ga6 1 0.33333300 0.66666700 0.50000000 1
Ga Ga7 1 0.66666700 0.33333300 0.50000000 1
Ni Ni8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm3Ga5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82831453
_cell_length_b 6.82831453
_cell_length_c 4.17339000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ga5Ni
_chemical_formula_sum 'Tm3 Ga5 Ni1'
_cell_volume 168.51813265
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.59114100 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.59114100 0.00000000 1.0
Tm Tm2 1 0.40885900 0.40885900 0.00000000 1.0
Ga Ga3 1 0.23490600 0.00000000 0.50000000 1.0
Ga Ga4 1 0.00000000 0.23490600 0.50000000 1.0
Ga Ga5 1 0.76509400 0.76509400 0.50000000 1.0
Ga Ga6 1 0.33333333 0.66666667 0.50000000 1.0
Ga Ga7 1 0.66666667 0.33333333 0.50000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
4.173390000000001,
2.417785056220423,
1.3959091416879714
],
[
4.17339,
6.930877481601605e-16,
4.036496679578731
],
[
4.173390000000002,
3.4957084861020475,
-2.0182480267997303
],
[
2.086695000000002,
4.524378428269668,
2.6121516435999124
],
[
2.086695,
1.8898052854633738e-16,
1.6040120529841801
],
[
2.0866950000000006,
1.389115114052802,
6.0263086278828775
],
[
2.0866950000000015,
3.9423290282149805,
3.5297798072683977e-7
],
[
2.086695000000001,
1.9711645141074903,
3.4141574414889906
],
[
0,
0,
0
]
] |
[
[
4.17339,
0,
2.5554643525467865e-16
],
[
2.2640216277442457e-15,
5.91349354232247,
-3.4141567355330293
],
[
0,
0,
6.82831453
]
] |
[
69,
69,
69,
31,
31,
31,
31,
31,
28
] |
[
1,
1,
1
] | -0.665187
| 0
| 0
| 189
| 189
|
[
"Ga",
"Ni",
"Tm"
] |
mp-4784
|
mp-4784
|
CaPtO3
|
# generated using pymatgen
data_CaPtO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24947991
_cell_length_b 5.24947991
_cell_length_c 7.44393600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.62209847
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPtO3
_chemical_formula_sum 'Ca2 Pt2 O6'
_cell_volume 118.76509039
_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 1 0.74903300 0.25096700 0.75000000 1
Ca Ca1 1 0.25096700 0.74903300 0.25000000 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.37177500 0.62822500 0.54633400 1
O O5 1 0.62822500 0.37177500 0.45366600 1
O O6 1 0.62822500 0.37177500 0.04633400 1
O O7 1 0.37177500 0.62822500 0.95366600 1
O O8 1 0.08412400 0.91587600 0.75000000 1
O O9 1 0.91587600 0.08412400 0.25000000 1
|
# generated using pymatgen
data_CaPtO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19010200
_cell_length_b 10.00257000
_cell_length_c 7.44393600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPtO3
_chemical_formula_sum 'Ca4 Pt4 O12'
_cell_volume 237.53018063
_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 1 0.00000000 0.25096700 0.25000000 1.0
Ca Ca1 1 0.50000000 0.24903300 0.75000000 1.0
Ca Ca2 1 0.50000000 0.75096700 0.25000000 1.0
Ca Ca3 1 0.00000000 0.74903300 0.75000000 1.0
Pt Pt4 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt5 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt6 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.12822500 0.04633400 1.0
O O9 1 0.00000000 0.37177500 0.95366600 1.0
O O10 1 0.00000000 0.37177500 0.54633400 1.0
O O11 1 0.50000000 0.12822500 0.45366600 1.0
O O12 1 0.50000000 0.41587600 0.25000000 1.0
O O13 1 0.00000000 0.08412400 0.75000000 1.0
O O14 1 0.00000000 0.62822500 0.04633400 1.0
O O15 1 0.50000000 0.87177500 0.95366600 1.0
O O16 1 0.50000000 0.87177500 0.54633400 1.0
O O17 1 0.00000000 0.62822500 0.45366600 1.0
O O18 1 0.00000000 0.91587600 0.25000000 1.0
O O19 1 0.50000000 0.58412400 0.75000000 1.0
|
[
[
-1.7399591046967463e-16,
2.510314984348419,
1.8609840000000004
],
[
1.595050999510573,
2.4909700139749047,
5.582952000000001
],
[
0,
0,
0
],
[
0,
0,
3.721968
],
[
1.595050999510573,
1.2825795378200164,
3.3770606693760015
],
[
-3.901120891541198e-16,
3.718705460503307,
4.066875330624001
],
[
-3.901120891541198e-16,
3.718705460503307,
7.0990286693760005
],
[
1.595050999510573,
1.2825795378200164,
0.34490733062400053
],
[
1.5950509995105735,
4.159828799925422,
1.860984000000001
],
[
-3.58240654737485e-16,
0.8414561983979012,
5.582952
]
] |
[
[
3.190101999021146,
0,
9.03682348145944e-16
],
[
-1.595050999510573,
5.001284998323324,
3.2143793844849177e-16
],
[
0,
0,
7.443936
]
] |
[
20,
20,
78,
78,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.991547
| 1.3668
| 0.010547
| 63
| 63
|
[
"Ca",
"Pt",
"O"
] |
mp-634326
|
mp-634326
|
GaHO2
|
# generated using pymatgen
data_GaHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01672100
_cell_length_b 4.56777000
_cell_length_c 9.92279100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaHO2
_chemical_formula_sum 'Ga4 H4 O8'
_cell_volume 136.73296092
_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
Ga Ga0 1 0.25000000 0.44869900 0.35503800 1
Ga Ga1 1 0.25000000 0.05130100 0.85503800 1
Ga Ga2 1 0.75000000 0.55130100 0.64496200 1
Ga Ga3 1 0.75000000 0.94869900 0.14496200 1
H H4 1 0.25000000 0.09463100 0.58795300 1
H H5 1 0.25000000 0.40536900 0.08795300 1
H H6 1 0.75000000 0.90536900 0.41204700 1
H H7 1 0.75000000 0.59463100 0.91204700 1
O O8 1 0.25000000 0.80056300 0.69416700 1
O O9 1 0.25000000 0.69943700 0.19416700 1
O O10 1 0.75000000 0.19943700 0.30583300 1
O O11 1 0.75000000 0.30056300 0.80583300 1
O O12 1 0.25000000 0.30439700 0.55516500 1
O O13 1 0.25000000 0.19560300 0.05516500 1
O O14 1 0.75000000 0.69560300 0.44483500 1
O O15 1 0.75000000 0.80439700 0.94483500 1
|
# generated using pymatgen
data_GaHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01672100
_cell_length_b 4.56777000
_cell_length_c 9.92279100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaHO2
_chemical_formula_sum 'Ga4 H4 O8'
_cell_volume 136.73296092
_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
Ga Ga0 1 0.25000000 0.44869900 0.35503800 1.0
Ga Ga1 1 0.25000000 0.05130100 0.85503800 1.0
Ga Ga2 1 0.75000000 0.55130100 0.64496200 1.0
Ga Ga3 1 0.75000000 0.94869900 0.14496200 1.0
H H4 1 0.25000000 0.09463100 0.58795300 1.0
H H5 1 0.25000000 0.40536900 0.08795300 1.0
H H6 1 0.75000000 0.90536900 0.41204700 1.0
H H7 1 0.75000000 0.59463100 0.91204700 1.0
O O8 1 0.25000000 0.80056300 0.69416700 1.0
O O9 1 0.25000000 0.69943700 0.19416700 1.0
O O10 1 0.75000000 0.19943700 0.30583300 1.0
O O11 1 0.75000000 0.30056300 0.80583300 1.0
O O12 1 0.25000000 0.30439700 0.55516500 1.0
O O13 1 0.25000000 0.19560300 0.05516500 1.0
O O14 1 0.75000000 0.69560300 0.44483500 1.0
O O15 1 0.75000000 0.80439700 0.94483500 1.0
|
[
[
0.7541802499999999,
2.0495538312300003,
3.5229678710580004
],
[
0.75418025,
0.23433116877000001,
8.484363371058
],
[
2.26254075,
2.5182161687700004,
6.399823128942001
],
[
2.2625407499999994,
4.3334388312300005,
1.4384276289420006
],
[
0.75418025,
0.43225264287000004,
5.834134736823
],
[
0.7541802499999999,
1.85163235713,
0.8727392368230003
],
[
2.2625407499999994,
4.13551735713,
4.0886562631770005
],
[
2.26254075,
2.71613764287,
9.050051763177
],
[
0.7541802499999998,
3.6567876545100004,
6.888074060097
],
[
0.7541802499999998,
3.19486734549,
1.9266785600970002
],
[
2.26254075,
0.9109823454900001,
3.0347169399030003
],
[
2.26254075,
1.3729026545100003,
7.996112439903
],
[
0.7541802499999999,
1.3904154846899999,
5.508786265515001
],
[
0.75418025,
0.8934695153100001,
0.5473907655150001
],
[
2.26254075,
3.1773545153100002,
4.414004734485
],
[
2.2625407499999994,
3.6743004846900003,
9.375400234485001
]
] |
[
[
3.016721,
0,
1.8472088582853012e-16
],
[
-2.796952454870653e-16,
4.56777,
2.796952454870653e-16
],
[
0,
0,
9.922791
]
] |
[
31,
31,
31,
31,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.899201
| 3.2571
| 0
| 62
| 62
|
[
"Ga",
"H",
"O"
] |
mp-1025205
|
mp-1025205
|
Y2Re2Si2C
|
# generated using pymatgen
data_Y2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82986460
_cell_length_b 5.82986460
_cell_length_c 6.94952709
_cell_angle_alpha 55.11521024
_cell_angle_beta 55.11521024
_cell_angle_gamma 40.20865521
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Re2Si2C
_chemical_formula_sum 'Y2 Re2 Si2 C1'
_cell_volume 120.93947493
_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
Y Y0 1 0.42740600 0.42740600 0.30039700 1
Y Y1 1 0.57259400 0.57259400 0.69960300 1
Re Re2 1 0.79265300 0.79265300 0.09246100 1
Re Re3 1 0.20734700 0.20734700 0.90753900 1
Si Si4 1 0.85762700 0.85762700 0.68259200 1
Si Si5 1 0.14237300 0.14237300 0.31740800 1
C C6 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Y2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94928199
_cell_length_b 4.00780600
_cell_length_c 6.94952709
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.51996532
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Re2Si2C
_chemical_formula_sum 'Y4 Re4 Si4 C2'
_cell_volume 241.87894934
_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
Y Y0 1 0.07259400 0.50000000 0.30039700 1.0
Y Y1 1 0.92740600 0.50000000 0.69960300 1.0
Y Y2 1 0.57259400 0.00000000 0.30039700 1.0
Y Y3 1 0.42740600 0.00000000 0.69960300 1.0
Re Re4 1 0.70734700 0.50000000 0.09246100 1.0
Re Re5 1 0.29265300 0.50000000 0.90753900 1.0
Re Re6 1 0.20734700 0.00000000 0.09246100 1.0
Re Re7 1 0.79265300 0.00000000 0.90753900 1.0
Si Si8 1 0.14237300 0.00000000 0.68259200 1.0
Si Si9 1 0.85762700 0.00000000 0.31740800 1.0
Si Si10 1 0.64237300 0.50000000 0.68259200 1.0
Si Si11 1 0.35762700 0.50000000 0.31740800 1.0
C C12 1 0.00000000 0.00000000 0.00000000 1.0
C C13 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.8700829661919878,
4.511786476752061,
3.89757153231446
],
[
2.3935409753094334,
0.8289267609032415,
5.241222926318024
],
[
3.4730204378398017,
1.72095404870938,
2.1975371391727334
],
[
1.7906035036616188,
3.6197591889459213,
6.9412573194597496
],
[
4.134504746597042,
3.2159318389070917,
6.3274343194926015
],
[
1.1291191949043795,
2.124781398748211,
2.81136013913988
],
[
0,
0,
0
]
] |
[
[
3.7772779735087263,
0,
1.339656680033103
],
[
1.486345967992695,
5.340713237655303,
1.8041283299417572
],
[
0,
0,
5.995009448657623
]
] |
[
39,
39,
75,
75,
14,
14,
6
] |
[
1,
1,
1
] | -0.604078
| 0
| 0
| 12
| 12
|
[
"Y",
"Re",
"Si",
"C"
] |
mp-803
|
mp-803
|
DyAl2
|
# generated using pymatgen
data_DyAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56212033
_cell_length_b 5.56212033
_cell_length_c 5.56212033
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAl2
_chemical_formula_sum 'Dy2 Al4'
_cell_volume 121.67634102
_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 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.62500000 0.62500000 0.62500000 1
Al Al3 1 0.12500000 0.62500000 0.62500000 1
Al Al4 1 0.62500000 0.12500000 0.62500000 1
Al Al5 1 0.62500000 0.62500000 0.12500000 1
|
# generated using pymatgen
data_DyAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86602601
_cell_length_b 7.86602601
_cell_length_c 7.86602601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAl2
_chemical_formula_sum 'Dy8 Al16'
_cell_volume 486.70536524
_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
Dy Dy0 1 0.50000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy5 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy7 1 0.75000000 0.75000000 0.75000000 1.0
Al Al8 1 0.12500000 0.12500000 0.12500000 1.0
Al Al9 1 0.37500000 0.62500000 0.87500000 1.0
Al Al10 1 0.37500000 0.37500000 0.12500000 1.0
Al Al11 1 0.12500000 0.87500000 0.87500000 1.0
Al Al12 1 0.12500000 0.62500000 0.62500000 1.0
Al Al13 1 0.37500000 0.12500000 0.37500000 1.0
Al Al14 1 0.37500000 0.87500000 0.62500000 1.0
Al Al15 1 0.12500000 0.37500000 0.37500000 1.0
Al Al16 1 0.62500000 0.12500000 0.62500000 1.0
Al Al17 1 0.87500000 0.62500000 0.37500000 1.0
Al Al18 1 0.87500000 0.37500000 0.62500000 1.0
Al Al19 1 0.62500000 0.87500000 0.37500000 1.0
Al Al20 1 0.62500000 0.62500000 0.12500000 1.0
Al Al21 1 0.87500000 0.12500000 0.87500000 1.0
Al Al22 1 0.87500000 0.87500000 0.12500000 1.0
Al Al23 1 0.62500000 0.37500000 0.87500000 1.0
|
[
[
0,
0,
0
],
[
4.816937504685884,
3.4060891741151966,
8.343180494999999
],
[
4.816937504685885,
1.7030445870575988,
5.562120329999999
],
[
2.408468752342942,
1.7030445870575983,
6.952650412499999
],
[
2.4084687523429427,
1.7030445870575994,
4.171590247499999
],
[
3.2112916697905898,
3.973770703134397,
5.56212033
]
] |
[
[
4.816937504685885,
0,
2.7810601649999995
],
[
1.605645834895294,
4.5414522321535955,
2.781060165
],
[
0,
0,
5.562120329999999
]
] |
[
66,
66,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.516829
| 0
| 0
| 227
| 227
|
[
"Dy",
"Al"
] |
mp-1221415
|
mp-1221415
|
Na(Ti3Se4)2
|
# generated using pymatgen
data_Na(Ti3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84664550
_cell_length_b 9.84664550
_cell_length_c 3.59549800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999664
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(Ti3Se4)2
_chemical_formula_sum 'Na1 Ti6 Se8'
_cell_volume 301.90221769
_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
Na Na0 1 0.00000000 0.00000000 0.50000000 1
Ti Ti1 1 0.12832600 0.49201200 0.74978100 1
Ti Ti2 1 0.50798800 0.63631400 0.74978100 1
Ti Ti3 1 0.36368600 0.87167400 0.74978100 1
Ti Ti4 1 0.87167400 0.50798800 0.25021900 1
Ti Ti5 1 0.49201200 0.36368600 0.25021900 1
Ti Ti6 1 0.63631400 0.12832600 0.25021900 1
Se Se7 1 0.66666700 0.33333300 0.75003500 1
Se Se8 1 0.33333300 0.66666700 0.24996500 1
Se Se9 1 0.29561800 0.34613600 0.75066700 1
Se Se10 1 0.65386400 0.94948200 0.75066700 1
Se Se11 1 0.05051800 0.70438200 0.75066700 1
Se Se12 1 0.70438200 0.65386400 0.24933300 1
Se Se13 1 0.34613600 0.05051800 0.24933300 1
Se Se14 1 0.94948200 0.29561800 0.24933300 1
|
# generated using pymatgen
data_Na(Ti3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84664550
_cell_length_b 9.84664550
_cell_length_c 3.59549800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(Ti3Se4)2
_chemical_formula_sum 'Na1 Ti6 Se8'
_cell_volume 301.90220750
_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
Na Na0 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.12832600 0.49201200 0.74978100 1.0
Ti Ti2 1 0.50798800 0.63631400 0.74978100 1.0
Ti Ti3 1 0.36368600 0.87167400 0.74978100 1.0
Ti Ti4 1 0.87167400 0.50798800 0.25021900 1.0
Ti Ti5 1 0.49201200 0.36368600 0.25021900 1.0
Ti Ti6 1 0.63631400 0.12832600 0.25021900 1.0
Se Se7 1 0.66666667 0.33333333 0.75003500 1.0
Se Se8 1 0.33333333 0.66666667 0.24996500 1.0
Se Se9 1 0.29561800 0.34613600 0.75066700 1.0
Se Se10 1 0.65386400 0.94948200 0.75066700 1.0
Se Se11 1 0.05051800 0.70438200 0.75066700 1.0
Se Se12 1 0.70438200 0.65386400 0.24933300 1.0
Se Se13 1 0.34613600 0.05051800 0.24933300 1.0
Se Se14 1 0.94948200 0.29561800 0.24933300 1.0
|
[
[
1.797749,
0,
1.1008037792601776e-16
],
[
0.8996619140620028,
7.4331524710433845,
-0.7104457553733173
],
[
0.8996619140620015,
4.195605482764195,
-1.1587534884831499
],
[
0.899661914062002,
5.426132913749292,
1.8691982437054542
],
[
2.6958360859380006,
1.094292962735052,
5.633768005297812
],
[
2.695836085938002,
4.33183995101424,
6.082075738407645
],
[
2.6958360859380015,
3.101312520029143,
3.05412400621904
],
[
0.8987486575700011,
2.842481811259479,
4.923322583308166
],
[
2.696749342430002,
5.684963622518958,
-3.333836705274634e-7
],
[
0.8964763028340028,
6.006579069535722,
-2.9704674401656863
],
[
0.8964763028340013,
2.9516558526663323,
1.2067062329308647
],
[
0.8964763028340033,
8.096655945354817,
1.7637602070838083
],
[
2.699021697166001,
2.520866364242714,
7.8937896900901805
],
[
2.6990216971660024,
5.575789581112103,
3.716616016993629
],
[
2.699021697166,
0.43078948842361764,
3.1595620428406845
]
] |
[
[
3.595498,
0,
2.2016075585203552e-16
],
[
3.264791066957166e-15,
8.527445433778436,
-4.923323250075507
],
[
0,
0,
9.846645500000001
]
] |
[
11,
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.427484
| 0
| 0.005471
| 147
| 147
|
[
"Na",
"Se",
"Ti"
] |
mp-1084809
|
mp-1084809
|
PrCdCu
|
# generated using pymatgen
data_PrCdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66420009
_cell_length_b 7.66420009
_cell_length_c 4.05772500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000075
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCdCu
_chemical_formula_sum 'Pr3 Cd3 Cu3'
_cell_volume 206.41768712
_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
Pr Pr0 1 0.41232700 0.00000000 0.50000000 1
Pr Pr1 1 0.00000000 0.41232700 0.50000000 1
Pr Pr2 1 0.58767300 0.58767300 0.50000000 1
Cd Cd3 1 0.75292900 0.00000000 0.00000000 1
Cd Cd4 1 0.00000000 0.75292900 0.00000000 1
Cd Cd5 1 0.24707100 0.24707100 0.00000000 1
Cu Cu6 1 0.33333300 0.66666700 0.00000000 1
Cu Cu7 1 0.66666700 0.33333300 0.00000000 1
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_PrCdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66420009
_cell_length_b 7.66420009
_cell_length_c 4.05772500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCdCu
_chemical_formula_sum 'Pr3 Cd3 Cu3'
_cell_volume 206.41768885
_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
Pr Pr0 1 0.41232700 0.00000000 0.50000000 1.0
Pr Pr1 1 0.00000000 0.41232700 0.50000000 1.0
Pr Pr2 1 0.58767300 0.58767300 0.50000000 1.0
Cd Cd3 1 0.75292900 0.00000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.75292900 0.00000000 1.0
Cd Cd5 1 0.24707100 0.24707100 0.00000000 1.0
Cu Cu6 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu7 1 0.66666667 0.33333333 0.00000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.028862500000001,
3.9006160261890845,
2.25202178080423
],
[
2.0288625000000025,
6.637391927464908,
-0.6719433276073116
],
[
2.0288625000000007,
2.7367759012758235,
-1.5800782794304018
],
[
4.0577250000000005,
1.6399070609106816,
0.9468008116845285
],
[
4.057725,
6.319241745998489e-17,
5.77059850956361
],
[
4.057725000000001,
4.997484866554225,
-2.8852991893648796
],
[
4.057725000000001,
4.424927951643272,
5.792217210190964e-8
],
[
4.0577250000000005,
2.212463975821636,
3.8321000739610867
],
[
2.0288625,
0,
1.2423199832675483e-16
]
] |
[
[
4.057725,
0,
2.4846399665350967e-16
],
[
2.541171097600256e-15,
6.637391927464908,
-3.8320999581167414
],
[
0,
0,
7.66420009
]
] |
[
59,
59,
59,
48,
48,
48,
29,
29,
29
] |
[
1,
1,
1
] | -0.256648
| 0
| 0.010402
| 189
| 189
|
[
"Cd",
"Cu",
"Pr"
] |
mp-3453
|
mp-3453
|
Er(MnGe)6
|
# generated using pymatgen
data_Er(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17223700
_cell_length_b 5.17223620
_cell_length_c 8.13901200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(MnGe)6
_chemical_formula_sum 'Er1 Mn6 Ge6'
_cell_volume 188.56413457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.00000000 0.25052900 1
Mn Mn2 1 0.50000000 0.50000000 0.25052900 1
Mn Mn3 1 0.00000000 0.50000000 0.25052900 1
Mn Mn4 1 0.50000000 0.00000000 0.74947100 1
Mn Mn5 1 0.50000000 0.50000000 0.74947100 1
Mn Mn6 1 0.00000000 0.50000000 0.74947100 1
Ge Ge7 1 0.00000000 0.00000000 0.65633200 1
Ge Ge8 1 0.33333300 0.66666700 0.00000000 1
Ge Ge9 1 0.66666700 0.33333300 0.00000000 1
Ge Ge10 1 0.33333300 0.66666700 0.50000000 1
Ge Ge11 1 0.66666700 0.33333300 0.50000000 1
Ge Ge12 1 0.00000000 0.00000000 0.34366800 1
|
# generated using pymatgen
data_Er(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17223660
_cell_length_b 5.17223660
_cell_length_c 8.13901200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(MnGe)6
_chemical_formula_sum 'Er1 Mn6 Ge6'
_cell_volume 188.56413220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.25052900 1.0
Mn Mn2 1 0.50000000 0.50000000 0.25052900 1.0
Mn Mn3 1 0.00000000 0.50000000 0.25052900 1.0
Mn Mn4 1 0.50000000 0.00000000 0.74947100 1.0
Mn Mn5 1 0.50000000 0.50000000 0.74947100 1.0
Mn Mn6 1 0.00000000 0.50000000 0.74947100 1.0
Ge Ge7 1 0.00000000 0.00000000 0.65633200 1.0
Ge Ge8 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge9 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge10 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge11 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.34366800 1.0
|
[
[
0,
0,
0
],
[
1.2930595748216227,
2.2396441306610244,
6.0999534626520004
],
[
2.586118349643262,
4.7942363150691464e-17,
6.0999534626520004
],
[
-1.2930587748216384,
2.2396441306610235,
6.099953462652
],
[
1.2930595748216227,
2.2396441306610244,
2.0390585373480006
],
[
2.586118349643262,
4.7942363150691464e-17,
2.0390585373480006
],
[
-1.2930587748216384,
2.2396441306610235,
2.039058537348
],
[
0,
0,
2.7971179760159997
],
[
2.5861186163099235,
1.4930960871073493,
8.139012000000001
],
[
5.333333227211621e-7,
2.986192174214699,
8.139012
],
[
2.5861186163099235,
1.4930960871073493,
4.0695060000000005
],
[
5.333333227211621e-7,
2.986192174214699,
4.0695060000000005
],
[
0,
0,
5.341894023984
]
] |
[
[
5.172236699286524,
0,
1.4651754103825097e-15
],
[
-2.586117549643278,
4.479288261322048,
3.1670812533820347e-16
],
[
0,
0,
8.139012
]
] |
[
68,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.323516
| 0
| 0
| 191
| 191
|
[
"Er",
"Ge",
"Mn"
] |
mp-867813
|
mp-867813
|
LiLa2Os
|
# generated using pymatgen
data_LiLa2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14164918
_cell_length_b 5.14164918
_cell_length_c 5.14164918
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa2Os
_chemical_formula_sum 'Li1 La2 Os1'
_cell_volume 96.11525543
_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 0.50000000 0.50000000 0.50000000 1
La La1 1 0.25000000 0.25000000 0.25000000 1
La La2 1 0.75000000 0.75000000 0.75000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiLa2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27139000
_cell_length_b 7.27139000
_cell_length_c 7.27139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa2Os
_chemical_formula_sum 'Li4 La8 Os4'
_cell_volume 384.46102226
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
La La4 1 0.75000000 0.25000000 0.75000000 1.0
La La5 1 0.75000000 0.25000000 0.25000000 1.0
La La6 1 0.75000000 0.75000000 0.25000000 1.0
La La7 1 0.75000000 0.75000000 0.75000000 1.0
La La8 1 0.25000000 0.25000000 0.25000000 1.0
La La9 1 0.25000000 0.25000000 0.75000000 1.0
La La10 1 0.25000000 0.75000000 0.75000000 1.0
La La11 1 0.25000000 0.75000000 0.25000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.968532538151617,
2.0990694878999228,
5.14164918
],
[
4.452798807227426,
3.148604231849884,
7.712473769999999
],
[
1.4842662690758084,
1.0495347439499605,
2.570824589999999
],
[
0,
0,
0
]
] |
[
[
4.452798807227427,
0,
2.57082459
],
[
1.4842662690758082,
4.1981389757998455,
2.57082459
],
[
0,
0,
5.141649179999999
]
] |
[
3,
57,
57,
76
] |
[
1,
1,
1
] | -0.055609
| 0
| 0.045741
| 225
| 225
|
[
"La",
"Li",
"Os"
] |
mp-621112
|
mp-621112
|
Cs5Nb2S4Cl9
|
# generated using pymatgen
data_Cs5Nb2S4Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.51399825
_cell_length_b 10.51399825
_cell_length_c 10.51399825
_cell_angle_alpha 138.81870434
_cell_angle_beta 120.05458792
_cell_angle_gamma 75.31795779
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs5Nb2S4Cl9
_chemical_formula_sum 'Cs5 Nb2 S4 Cl9'
_cell_volume 646.65569367
_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 0.44391600 0.66419100 0.77972500 1
Cs Cs1 1 0.88446600 0.66419100 0.22027500 1
Cs Cs2 1 0.50000000 0.00000000 0.50000000 1
Cs Cs3 1 0.55608400 0.33580900 0.22027500 1
Cs Cs4 1 0.11553400 0.33580900 0.77972500 1
Nb Nb5 1 0.08860100 0.08860100 0.00000000 1
Nb Nb6 1 0.91139900 0.91139900 0.00000000 1
S S7 1 0.09478200 0.75890900 0.85369100 1
S S8 1 0.90521800 0.75890900 0.66412800 1
S S9 1 0.90521800 0.24109100 0.14630900 1
S S10 1 0.09478200 0.24109100 0.33587200 1
Cl Cl11 1 0.20129200 0.96494400 0.76365100 1
Cl Cl12 1 0.62723000 0.87151500 0.75571600 1
Cl Cl13 1 0.79870800 0.03505600 0.23634900 1
Cl Cl14 1 0.37277000 0.12848500 0.24428400 1
Cl Cl15 1 0.11579900 0.87151500 0.24428400 1
Cl Cl16 1 0.20129200 0.43764100 0.23634900 1
Cl Cl17 1 0.79870800 0.56235900 0.76365100 1
Cl Cl18 1 0.88420100 0.12848500 0.75571600 1
Cl Cl19 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Cs5Nb2S4Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39531200
_cell_length_b 10.50532200
_cell_length_c 16.64704800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs5Nb2S4Cl9
_chemical_formula_sum 'Cs10 Nb4 S8 Cl18'
_cell_volume 1293.31138639
_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 1 0.00000000 0.77972500 0.33580900 1.0
Cs Cs1 1 0.00000000 0.22027500 0.33580900 1.0
Cs Cs2 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.50000000 0.72027500 0.16419100 1.0
Cs Cs4 1 0.50000000 0.27972500 0.16419100 1.0
Cs Cs5 1 0.50000000 0.27972500 0.83580900 1.0
Cs Cs6 1 0.50000000 0.72027500 0.83580900 1.0
Cs Cs7 1 0.50000000 0.00000000 0.50000000 1.0
Cs Cs8 1 0.00000000 0.22027500 0.66419100 1.0
Cs Cs9 1 0.00000000 0.77972500 0.66419100 1.0
Nb Nb10 1 0.50000000 0.50000000 0.41139900 1.0
Nb Nb11 1 0.00000000 0.00000000 0.08860100 1.0
Nb Nb12 1 0.00000000 0.00000000 0.91139900 1.0
Nb Nb13 1 0.50000000 0.50000000 0.58860100 1.0
S S14 1 0.24109100 0.09478200 0.00000000 1.0
S S15 1 0.24109100 0.90521800 0.00000000 1.0
S S16 1 0.75890900 0.90521800 0.00000000 1.0
S S17 1 0.25890900 0.59478200 0.50000000 1.0
S S18 1 0.74109100 0.59478200 0.50000000 1.0
S S19 1 0.74109100 0.40521800 0.50000000 1.0
S S20 1 0.25890900 0.40521800 0.50000000 1.0
S S21 1 0.75890900 0.09478200 0.00000000 1.0
Cl Cl22 1 0.73634850 0.50000000 0.29870750 1.0
Cl Cl23 1 0.00000000 0.75571550 0.12848550 1.0
Cl Cl24 1 0.76365150 0.00000000 0.20129250 1.0
Cl Cl25 1 0.50000000 0.74428450 0.37151450 1.0
Cl Cl26 1 0.00000000 0.24428450 0.12848550 1.0
Cl Cl27 1 0.26365150 0.50000000 0.29870750 1.0
Cl Cl28 1 0.23634850 0.00000000 0.20129250 1.0
Cl Cl29 1 0.50000000 0.25571550 0.37151450 1.0
Cl Cl30 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl31 1 0.23634850 0.00000000 0.79870750 1.0
Cl Cl32 1 0.50000000 0.25571550 0.62848550 1.0
Cl Cl33 1 0.26365150 0.50000000 0.70129250 1.0
Cl Cl34 1 0.00000000 0.24428450 0.87151450 1.0
Cl Cl35 1 0.50000000 0.74428450 0.62848550 1.0
Cl Cl36 1 0.76365150 0.00000000 0.79870750 1.0
Cl Cl37 1 0.73634850 0.50000000 0.70129250 1.0
Cl Cl38 1 0.00000000 0.75571550 0.87151450 1.0
Cl Cl39 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.2283121002863775,
4.9403645097031905,
3.26949167352464
],
[
2.0969615344805366,
1.0264277937578639,
5.581641892323579
],
[
5.937007640792083,
4.44210273061551,
5.288986219817927
],
[
3.7228262473560525,
3.9438409515278288,
-0.604668680127027
],
[
2.854176813161895,
7.8577776674731545,
-2.916818898925964
],
[
4.512462538902963,
8.09705597316049,
1.497166252411342
],
[
0.43867580873946643,
0.7871494880705299,
1.1676567409862728
],
[
3.468980351448104,
8.04214269920462,
-6.724687139801518
],
[
5.066955207251101,
0.8420627620263987,
-2.4712465295177277
],
[
1.4821579961943256,
0.8420627620263987,
-1.124488116800867
],
[
-0.1158168596086709,
8.04214269920462,
5.136069522915341
],
[
2.3182987669085953,
7.095885975528905,
0.6267292075936595
],
[
0.15448777291964602,
3.3117652697830873,
0.41120133307521567
],
[
2.6328395807338354,
1.7883194857021145,
2.0380937858039543
],
[
4.7966505747227846,
5.572440191447932,
2.2536216603223966
],
[
-0.8539273868869282,
7.8554233530259285,
-2.2729634261769647
],
[
-1.33214808611275,
7.095885975528905,
1.9981724975130932
],
[
6.28328643375518,
1.7883194857021145,
0.6666504958845192
],
[
5.805065734529358,
1.0287821082050908,
4.937786419574579
],
[
2.4755691738212153,
4.44210273061551,
-3.924587628301193
]
] |
[
[
6.922876933941735,
0,
-2.6008488037617608
],
[
-1.9717385862993047,
8.88420546123102,
-5.248326452840626
],
[
0,
0,
10.51399825
]
] |
[
55,
55,
55,
55,
55,
41,
41,
16,
16,
16,
16,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.88488
| 1.8828
| 0
| 71
| 71
|
[
"Cl",
"Cs",
"Nb",
"S"
] |
mp-1188355
|
mp-1188355
|
Zr5Sb3P
|
# generated using pymatgen
data_Zr5Sb3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54587042
_cell_length_b 8.54587042
_cell_length_c 6.05415400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000324
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sb3P
_chemical_formula_sum 'Zr10 Sb6 P2'
_cell_volume 382.90998200
_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
Zr Zr0 1 0.66666700 0.33333300 0.00000000 1
Zr Zr1 1 0.33333300 0.66666700 0.00000000 1
Zr Zr2 1 0.33333300 0.66666700 0.50000000 1
Zr Zr3 1 0.66666700 0.33333300 0.50000000 1
Zr Zr4 1 0.75141600 0.75141600 0.75000000 1
Zr Zr5 1 0.24858400 0.00000000 0.75000000 1
Zr Zr6 1 0.00000000 0.24858400 0.75000000 1
Zr Zr7 1 0.24858400 0.24858400 0.25000000 1
Zr Zr8 1 0.75141600 0.00000000 0.25000000 1
Zr Zr9 1 0.00000000 0.75141600 0.25000000 1
Sb Sb10 1 0.40059800 0.40059800 0.75000000 1
Sb Sb11 1 0.59940200 0.00000000 0.75000000 1
Sb Sb12 1 0.00000000 0.59940200 0.75000000 1
Sb Sb13 1 0.59940200 0.59940200 0.25000000 1
Sb Sb14 1 0.40059800 0.00000000 0.25000000 1
Sb Sb15 1 0.00000000 0.40059800 0.25000000 1
P P16 1 0.00000000 0.00000000 0.00000000 1
P P17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Zr5Sb3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54587042
_cell_length_b 8.54587042
_cell_length_c 6.05415400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sb3P
_chemical_formula_sum 'Zr10 Sb6 P2'
_cell_volume 382.90999467
_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
Zr Zr0 1 0.66666667 0.33333333 0.00000000 1.0
Zr Zr1 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr2 1 0.33333333 0.66666667 0.50000000 1.0
Zr Zr3 1 0.66666667 0.33333333 0.50000000 1.0
Zr Zr4 1 0.75141600 0.75141600 0.75000000 1.0
Zr Zr5 1 0.24858400 0.00000000 0.75000000 1.0
Zr Zr6 1 0.00000000 0.24858400 0.75000000 1.0
Zr Zr7 1 0.24858400 0.24858400 0.25000000 1.0
Zr Zr8 1 0.75141600 0.00000000 0.25000000 1.0
Zr Zr9 1 0.00000000 0.75141600 0.25000000 1.0
Sb Sb10 1 0.40059800 0.40059800 0.75000000 1.0
Sb Sb11 1 0.59940200 0.00000000 0.75000000 1.0
Sb Sb12 1 0.00000000 0.59940200 0.75000000 1.0
Sb Sb13 1 0.59940200 0.59940200 0.25000000 1.0
Sb Sb14 1 0.40059800 0.00000000 0.25000000 1.0
Sb Sb15 1 0.00000000 0.40059800 0.25000000 1.0
P P16 1 0.00000000 0.00000000 0.00000000 1.0
P P17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
6.0541540000000005,
2.466980213180395,
4.272935349504449
],
[
6.054154000000001,
4.933960426360789,
2.7900889582884596e-7
],
[
3.0270770000000016,
4.933960426360789,
2.7900889538475675e-7
],
[
3.0270770000000007,
2.466980213180395,
4.272935349504448
],
[
1.5135385000000012,
1.8397554279397061,
-1.0621832222069185
],
[
1.5135385000000028,
5.5611852116014795,
3.2107521982349825
],
[
1.5135385000000035,
7.400940639541185,
-2.148568139001377
],
[
4.540615500000001,
5.561185211601479,
-3.210751569279737
],
[
4.5406155,
1.8397554279397061,
1.0621834302783622
],
[
4.5406154999999995,
2.2949575082589433e-16,
6.42150376751472
],
[
1.5135385000000017,
4.436138621222265,
-2.561205659886684
],
[
1.513538500000001,
2.9648020183189194,
1.7117294669111893
],
[
1.5135385,
1.6257833468187078e-17,
5.12241182148884
],
[
4.5406155,
2.9648020183189194,
-1.711729131599971
],
[
4.540615500000001,
4.436138621222265,
2.5612061616021564
],
[
4.540615500000002,
7.400940639541185,
-0.8494761929754968
],
[
0,
0,
0
],
[
3.027077,
0,
1.853550079411286e-16
]
] |
[
[
6.054154,
0,
3.707100158822572e-16
],
[
2.8335009675163778e-15,
7.400940639541185,
-4.272934791486657
],
[
0,
0,
8.54587042
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51,
15,
15
] |
[
1,
1,
1
] | -0.96257
| 0
| 0
| 193
| 193
|
[
"P",
"Sb",
"Zr"
] |
mp-20524
|
mp-20524
|
Sc2VB2Ir5
|
# generated using pymatgen
data_Sc2VB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33016800
_cell_length_b 9.33016800
_cell_length_c 3.14290000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2VB2Ir5
_chemical_formula_sum 'Sc4 V2 B4 Ir10'
_cell_volume 273.59584051
_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
Sc Sc0 1 0.82441700 0.32441700 0.00000000 1
Sc Sc1 1 0.17558300 0.67558300 0.00000000 1
Sc Sc2 1 0.32441700 0.17558300 0.00000000 1
Sc Sc3 1 0.67558300 0.82441700 0.00000000 1
V V4 1 0.50000000 0.50000000 0.00000000 1
V V5 1 0.00000000 0.00000000 0.00000000 1
B B6 1 0.62245400 0.12245400 0.00000000 1
B B7 1 0.37754600 0.87754600 0.00000000 1
B B8 1 0.12245400 0.37754600 0.00000000 1
B B9 1 0.87754600 0.62245400 0.00000000 1
Ir Ir10 1 0.71664100 0.57124600 0.50000000 1
Ir Ir11 1 0.28335900 0.42875400 0.50000000 1
Ir Ir12 1 0.21664100 0.92875400 0.50000000 1
Ir Ir13 1 0.78335900 0.07124600 0.50000000 1
Ir Ir14 1 0.42875400 0.71664100 0.50000000 1
Ir Ir15 1 0.57124600 0.28335900 0.50000000 1
Ir Ir16 1 0.07124600 0.21664100 0.50000000 1
Ir Ir17 1 0.92875400 0.78335900 0.50000000 1
Ir Ir18 1 0.50000000 0.00000000 0.50000000 1
Ir Ir19 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sc2VB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33016800
_cell_length_b 9.33016800
_cell_length_c 3.14290000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2VB2Ir5
_chemical_formula_sum 'Sc4 V2 B4 Ir10'
_cell_volume 273.59584051
_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
Sc Sc0 1 0.32441700 0.82441700 0.00000000 1.0
Sc Sc1 1 0.67558300 0.17558300 0.00000000 1.0
Sc Sc2 1 0.17558300 0.32441700 0.00000000 1.0
Sc Sc3 1 0.82441700 0.67558300 0.00000000 1.0
V V4 1 0.50000000 0.50000000 0.00000000 1.0
V V5 1 0.00000000 0.00000000 0.00000000 1.0
B B6 1 0.12245400 0.62245400 0.00000000 1.0
B B7 1 0.87754600 0.37754600 0.00000000 1.0
B B8 1 0.37754600 0.12245400 0.00000000 1.0
B B9 1 0.62245400 0.87754600 0.00000000 1.0
Ir Ir10 1 0.57124600 0.71664100 0.50000000 1.0
Ir Ir11 1 0.42875400 0.28335900 0.50000000 1.0
Ir Ir12 1 0.92875400 0.21664100 0.50000000 1.0
Ir Ir13 1 0.07124600 0.78335900 0.50000000 1.0
Ir Ir14 1 0.71664100 0.42875400 0.50000000 1.0
Ir Ir15 1 0.28335900 0.57124600 0.50000000 1.0
Ir Ir16 1 0.21664100 0.07124600 0.50000000 1.0
Ir Ir17 1 0.78335900 0.92875400 0.50000000 1.0
Ir Ir18 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir19 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
3.1428999999999996,
7.691949112056,
3.026865112056001
],
[
3.1429,
1.638218887944,
6.303302887944001
],
[
3.1429,
3.0268651120560004,
1.6382188879440003
],
[
3.1428999999999996,
6.303302887944,
7.691949112056
],
[
3.1428999999999996,
4.665084,
4.665084000000001
],
[
0,
0,
0
],
[
3.1428999999999996,
5.807600392272,
1.1425163922720007
],
[
-2.1569505727921214e-16,
3.522567607728,
8.187651607728
],
[
3.1429,
1.142516392272,
3.5225676077280004
],
[
3.1428999999999996,
8.187651607728,
5.8076003922720005
],
[
1.5714499999999996,
6.686380925688,
5.329821149328001
],
[
1.5714499999999998,
2.6437870743119998,
4.000346850672001
],
[
1.5714499999999998,
2.021296925688,
8.665430850672
],
[
1.5714499999999996,
7.308871074312001,
0.6647371493280007
],
[
1.5714499999999998,
4.000346850672002,
6.686380925688001
],
[
1.5714499999999998,
5.3298211493280006,
2.6437870743120007
],
[
1.57145,
0.6647371493280001,
2.0212969256880005
],
[
1.5714499999999996,
8.665430850672,
7.308871074312001
],
[
1.5714499999999998,
4.665084,
3.81877570043682e-16
],
[
1.5714499999999993,
9.330168,
4.665084000000001
]
] |
[
[
3.1429,
0,
1.9244712125201083e-16
],
[
-5.713080188353531e-16,
9.330168,
5.713080188353531e-16
],
[
0,
0,
9.330168
]
] |
[
21,
21,
21,
21,
23,
23,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.767007
| 0
| 0.02784
| 127
| 127
|
[
"B",
"Ir",
"Sc",
"V"
] |
mp-25247
|
mp-25247
|
FeMoClO4
|
# generated using pymatgen
data_FeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60218814
_cell_length_b 6.77966775
_cell_length_c 6.78393500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.36821572
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeMoClO4
_chemical_formula_sum 'Fe2 Mo2 Cl2 O8'
_cell_volume 257.58699884
_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
Fe Fe0 1 0.26787700 0.25937500 0.25000000 1
Fe Fe1 1 0.73212300 0.74062500 0.75000000 1
Mo Mo2 1 0.00011900 0.24976100 0.75000000 1
Mo Mo3 1 0.99988100 0.75023900 0.25000000 1
Cl Cl4 1 0.66635000 0.25311200 0.25000000 1
Cl Cl5 1 0.33365000 0.74688800 0.75000000 1
O O6 1 0.17544000 0.97445500 0.25000000 1
O O7 1 0.82456000 0.02554500 0.75000000 1
O O8 1 0.19579200 0.54460800 0.25000000 1
O O9 1 0.80420800 0.45539200 0.75000000 1
O O10 1 0.81398800 0.74080700 0.46511800 1
O O11 1 0.81398800 0.74080700 0.03488200 1
O O12 1 0.18601200 0.25919300 0.96511800 1
O O13 1 0.18601200 0.25919300 0.53488200 1
|
# generated using pymatgen
data_FeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60218814
_cell_length_b 6.78393500
_cell_length_c 6.77966775
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.36821572
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeMoClO4
_chemical_formula_sum 'Fe2 Mo2 Cl2 O8'
_cell_volume 257.58699892
_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
Fe Fe0 1 0.73212300 0.25000000 0.74062500 1.0
Fe Fe1 1 0.26787700 0.75000000 0.25937500 1.0
Mo Mo2 1 0.99988100 0.75000000 0.75023900 1.0
Mo Mo3 1 0.00011900 0.25000000 0.24976100 1.0
Cl Cl4 1 0.33365000 0.25000000 0.74688800 1.0
Cl Cl5 1 0.66635000 0.75000000 0.25311200 1.0
O O6 1 0.82456000 0.25000000 0.02554500 1.0
O O7 1 0.17544000 0.75000000 0.97445500 1.0
O O8 1 0.80420800 0.25000000 0.45539200 1.0
O O9 1 0.19579200 0.75000000 0.54460800 1.0
O O10 1 0.18601200 0.46511800 0.25919300 1.0
O O11 1 0.18601200 0.03488200 0.25919300 1.0
O O12 1 0.81398800 0.96511800 0.74080700 1.0
O O13 1 0.81398800 0.53488200 0.74080700 1.0
|
[
[
1.458709158697807,
1.757974962544705,
1.6959837500000001
],
[
3.981596788797237,
5.019759832808374,
5.087951250000001
],
[
-0.039765197893570275,
1.6928138202221805,
5.08795125
],
[
5.480071145388615,
5.084920975130899,
1.6959837500000006
],
[
3.6920437415796856,
1.7155260095214087,
1.6959837500000003
],
[
1.7482622059153585,
5.062208785831671,
5.08795125
],
[
0.8251009753841834,
6.604597560005784,
1.6959837500000003
],
[
4.615204972110861,
0.17313723534729442,
5.08795125
],
[
1.008701283211141,
3.6912085914276496,
1.6959837500000001
],
[
4.4316046642839035,
3.0865262039254295,
5.087951250000001
],
[
4.440190458319301,
5.020993380541128,
3.15533027933
],
[
4.440190458319301,
5.020993380541128,
0.2366372206700006
],
[
1.000115489175743,
1.7567414148119507,
6.54729777933
],
[
1.000115489175743,
1.7567414148119507,
3.62860472067
]
] |
[
[
5.60218814,
0,
3.430350886936132e-16
],
[
-0.16188219250495584,
6.777734795353079,
4.151349204660019e-16
],
[
0,
0,
6.783935
]
] |
[
26,
26,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.745763
| 1.5822
| 0.018071
| 11
| 11
|
[
"Cl",
"Fe",
"Mo",
"O"
] |
mp-1226475
|
mp-1226475
|
CeUN2
|
# generated using pymatgen
data_CeUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48743800
_cell_length_b 3.48743800
_cell_length_c 4.93138700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeUN2
_chemical_formula_sum 'Ce1 U1 N2'
_cell_volume 59.97663236
_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 0.50000000 0.50000000 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
N N2 1 0.00000000 0.00000000 0.50000000 1
N N3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_CeUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48743800
_cell_length_b 3.48743800
_cell_length_c 4.93138700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeUN2
_chemical_formula_sum 'Ce1 U1 N2'
_cell_volume 59.97663236
_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 0.50000000 0.50000000 0.50000000 1.0
U U1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.00000000 0.00000000 0.50000000 1.0
N N3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.743719,
1.743719,
2.4656935
],
[
0,
0,
0
],
[
0,
0,
2.4656935
],
[
1.743719,
1.743719,
2.1354398919624236e-16
]
] |
[
[
3.487438,
0,
2.1354398919624236e-16
],
[
-2.1354398919624236e-16,
3.487438,
2.1354398919624236e-16
],
[
0,
0,
4.931387
]
] |
[
58,
92,
7,
7
] |
[
1,
1,
1
] | -1.555944
| 0
| 0.054907
| 123
| 123
|
[
"Ce",
"N",
"U"
] |
mp-560259
|
mp-560259
|
NaVCdO4
|
# generated using pymatgen
data_NaVCdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68292250
_cell_length_b 5.68292250
_cell_length_c 6.87477300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.68339147
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVCdO4
_chemical_formula_sum 'Na2 V2 Cd2 O8'
_cell_volume 203.32582486
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Na Na1 1 0.50000000 0.50000000 0.00000000 1
V V2 1 0.86015900 0.13984100 0.25000000 1
V V3 1 0.13984100 0.86015900 0.75000000 1
Cd Cd4 1 0.17544800 0.82455200 0.25000000 1
Cd Cd5 1 0.82455200 0.17544800 0.75000000 1
O O6 1 0.80528200 0.74671500 0.75000000 1
O O7 1 0.25328500 0.19471800 0.75000000 1
O O8 1 0.24870700 0.75129300 0.95573900 1
O O9 1 0.24870700 0.75129300 0.54426100 1
O O10 1 0.75129300 0.24870700 0.04426100 1
O O11 1 0.75129300 0.24870700 0.45573900 1
O O12 1 0.19471800 0.25328500 0.25000000 1
O O13 1 0.74671500 0.80528200 0.25000000 1
|
# generated using pymatgen
data_NaVCdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21659600
_cell_length_b 9.51506000
_cell_length_c 6.87477300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVCdO4
_chemical_formula_sum 'Na4 V4 Cd4 O16'
_cell_volume 406.65164951
_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 1 0.50000000 0.00000000 0.50000000 1.0
Na Na1 1 0.50000000 0.00000000 0.00000000 1.0
Na Na2 1 0.00000000 0.50000000 0.50000000 1.0
Na Na3 1 0.00000000 0.50000000 0.00000000 1.0
V V4 1 0.50000000 0.63984100 0.25000000 1.0
V V5 1 0.50000000 0.36015900 0.75000000 1.0
V V6 1 0.00000000 0.13984100 0.25000000 1.0
V V7 1 0.00000000 0.86015900 0.75000000 1.0
Cd Cd8 1 0.50000000 0.32455200 0.25000000 1.0
Cd Cd9 1 0.50000000 0.67544800 0.75000000 1.0
Cd Cd10 1 0.00000000 0.82455200 0.25000000 1.0
Cd Cd11 1 0.00000000 0.17544800 0.75000000 1.0
O O12 1 0.77599850 0.97071650 0.75000000 1.0
O O13 1 0.22400150 0.97071650 0.75000000 1.0
O O14 1 0.50000000 0.25129300 0.95573900 1.0
O O15 1 0.50000000 0.25129300 0.54426100 1.0
O O16 1 0.50000000 0.74870700 0.04426100 1.0
O O17 1 0.50000000 0.74870700 0.45573900 1.0
O O18 1 0.22400150 0.02928350 0.25000000 1.0
O O19 1 0.77599850 0.02928350 0.25000000 1.0
O O20 1 0.27599850 0.47071650 0.75000000 1.0
O O21 1 0.72400150 0.47071650 0.75000000 1.0
O O22 1 0.00000000 0.75129300 0.95573900 1.0
O O23 1 0.00000000 0.75129300 0.54426100 1.0
O O24 1 0.00000000 0.24870700 0.04426100 1.0
O O25 1 0.00000000 0.24870700 0.45573900 1.0
O O26 1 0.72400150 0.52928350 0.25000000 1.0
O O27 1 0.27599850 0.52928350 0.25000000 1.0
|
[
[
1.7000964647715813,
2.6021507378113298,
3.4373864999999997
],
[
1.7000964647715813,
2.6021507378113298,
3.479786424713737e-16
],
[
-1.1688048192720826,
4.476526752970111,
5.156079750000001
],
[
4.568997748815245,
0.7277747226525486,
1.7186932499999996
],
[
4.285364775542489,
0.9130842852950445,
5.156079750000001
],
[
-0.8851718459993264,
4.2912171903276155,
1.7186932499999996
],
[
2.4052824406308773,
4.190930300892368,
1.7186932499999998
],
[
0.52838614410184,
1.3181714992530853,
1.7186932500000003
],
[
3.7018090705128914,
1.294346207097685,
0.30428432775300035
],
[
3.7018090705128914,
1.294346207097685,
3.1331021722470007
],
[
-0.301616140969729,
3.909955268524975,
6.570488672247
],
[
-0.301616140969729,
3.909955268524975,
3.7416708277529995
],
[
0.9949104889122854,
1.0133711747302931,
5.15607975
],
[
2.871806785441323,
3.8861299763695754,
5.156079750000001
]
] |
[
[
5.6829225,
0,
3.479786424713737e-16
],
[
-2.2827295704568376,
5.2043014756226595,
3.479786424713737e-16
],
[
0,
0,
6.874773
]
] |
[
11,
11,
23,
23,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.080976
| 2.7104
| 0.048491
| 63
| 63
|
[
"Cd",
"Na",
"O",
"V"
] |
mp-1209315
|
mp-1209315
|
Rb3DyV2O8
|
# generated using pymatgen
data_Rb3DyV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08471632
_cell_length_b 6.08471632
_cell_length_c 7.88796700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000348
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3DyV2O8
_chemical_formula_sum 'Rb3 Dy1 V2 O8'
_cell_volume 252.91603950
_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
Rb Rb0 1 0.66666700 0.33333300 0.30885400 1
Rb Rb1 1 0.33333300 0.66666700 0.69114600 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Dy Dy3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.66666700 0.33333300 0.74768100 1
V V5 1 0.33333300 0.66666700 0.25231900 1
O O6 1 0.66666700 0.33333300 0.96048800 1
O O7 1 0.33333300 0.66666700 0.03951200 1
O O8 1 0.82472400 0.64944800 0.67022200 1
O O9 1 0.17527600 0.35055200 0.32977800 1
O O10 1 0.82472400 0.17527600 0.67022200 1
O O11 1 0.17527600 0.82472400 0.32977800 1
O O12 1 0.35055200 0.17527600 0.67022200 1
O O13 1 0.64944800 0.82472400 0.32977800 1
|
# generated using pymatgen
data_Rb3DyV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08471632
_cell_length_b 6.08471632
_cell_length_c 7.88796700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3DyV2O8
_chemical_formula_sum 'Rb3 Dy1 V2 O8'
_cell_volume 252.91604838
_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
Rb Rb0 1 0.66666667 0.33333333 0.30885400 1.0
Rb Rb1 1 0.33333333 0.66666667 0.69114600 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.66666667 0.33333333 0.74768100 1.0
V V5 1 0.33333333 0.66666667 0.25231900 1.0
O O6 1 0.66666667 0.33333333 0.96048800 1.0
O O7 1 0.33333333 0.66666667 0.03951200 1.0
O O8 1 0.82472400 0.64944800 0.67022200 1.0
O O9 1 0.17527600 0.35055200 0.32977800 1.0
O O10 1 0.82472400 0.17527600 0.67022200 1.0
O O11 1 0.17527600 0.82472400 0.32977800 1.0
O O12 1 0.35055200 0.17527600 0.67022200 1.0
O O13 1 0.64944800 0.82472400 0.32977800 1.0
|
[
[
-6.275588197260778e-16,
3.513012666889541,
5.451736840182001
],
[
3.042357999971408,
1.7565063334447706,
2.436230159818
],
[
0,
0,
0
],
[
0,
0,
3.9439835
],
[
-6.275588197260778e-16,
3.513012666889541,
1.9902839454730004
],
[
3.042357999971408,
1.7565063334447706,
5.897683054527001
],
[
-6.275588197260778e-16,
3.513012666889541,
0.3116693521039999
],
[
3.042357999971408,
1.7565063334447706,
7.576297647896001
],
[
-1.4426009775624424,
4.3458987880317155,
2.6012779813260005
],
[
4.484958977533849,
0.9236202123025969,
5.286689018674001
],
[
-4.120346282949677e-16,
1.847240424605194,
2.6012779813260005
],
[
3.0423579999714065,
3.422278575729119,
5.286689018674
],
[
1.4426009775624415,
4.3458987880317155,
2.6012779813260005
],
[
1.5997570224089648,
0.9236202123025973,
5.286689018674
]
] |
[
[
6.084715999942814,
0,
1.7236597589408518e-15
],
[
-3.0423579999714074,
5.269519000334312,
3.7258141825038315e-16
],
[
0,
0,
7.887967
]
] |
[
37,
37,
37,
66,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.718324
| 3.392
| 0
| 164
| 164
|
[
"Dy",
"O",
"Rb",
"V"
] |
mp-1183083
|
mp-1183083
|
Ac3Y
|
# generated using pymatgen
data_Ac3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75176240
_cell_length_b 6.75176240
_cell_length_c 6.75176240
_cell_angle_alpha 131.76859954
_cell_angle_beta 131.76859954
_cell_angle_gamma 70.59474519
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Y
_chemical_formula_sum 'Ac3 Y1'
_cell_volume 167.74298491
_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
Ac Ac0 1 0.75000000 0.25000000 0.50000000 1
Ac Ac1 1 0.25000000 0.75000000 0.50000000 1
Ac Ac2 1 0.50000000 0.50000000 0.00000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ac3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51727800
_cell_length_b 5.51727800
_cell_length_c 11.02109200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Y
_chemical_formula_sum 'Ac6 Y2'
_cell_volume 335.48597012
_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 1 0.50000000 0.00000000 0.75000000 1.0
Ac Ac1 1 0.00000000 0.50000000 0.75000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.00000000 1.0
Ac Ac3 1 0.00000000 0.50000000 0.25000000 1.0
Ac Ac4 1 0.50000000 0.00000000 0.25000000 1.0
Ac Ac5 1 0.00000000 0.00000000 0.50000000 1.0
Y Y6 1 0.00000000 0.00000000 0.00000000 1.0
Y Y7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.524527465588868,
1.2333993606843772,
1.1216285514517963
],
[
0.5020975914743215,
3.7001980820531313,
1.1216285512670499
],
[
2.0133125285315945,
2.4667987213687543,
-2.254252648640576
],
[
0,
0,
0
]
] |
[
[
5.03574240264614,
0,
-2.2542526484558305
],
[
-1.0091173455829512,
4.933597442737508,
-2.2542526488253234
],
[
0,
0,
6.7517624
]
] |
[
89,
89,
89,
39
] |
[
1,
1,
1
] | 0.057438
| 0
| 0.057438
| 139
| 139
|
[
"Ac",
"Y"
] |
mp-755552
|
mp-755552
|
LiYS2
|
# generated using pymatgen
data_LiYS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92365900
_cell_length_b 3.92365900
_cell_length_c 5.32056500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYS2
_chemical_formula_sum 'Li1 Y1 S2'
_cell_volume 81.91062996
_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 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.50000000 0.50000000 0.00000000 1
S S3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LiYS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92365900
_cell_length_b 3.92365900
_cell_length_c 5.32056500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYS2
_chemical_formula_sum 'Li1 Y1 S2'
_cell_volume 81.91062996
_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 0.50000000 0.50000000 0.50000000 1.0
Y Y1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.50000000 0.50000000 0.00000000 1.0
S S3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.9618294999999997,
1.9618295,
2.6602825000000005
],
[
0,
0,
0
],
[
1.9618294999999997,
1.9618295,
2.402548217647852e-16
],
[
0,
0,
2.6602825
]
] |
[
[
3.923659,
0,
2.402548217647852e-16
],
[
-2.402548217647852e-16,
3.923659,
2.402548217647852e-16
],
[
0,
0,
5.320565
]
] |
[
3,
39,
16,
16
] |
[
1,
1,
1
] | -2.023575
| 0.3793
| 0.077335
| 123
| 123
|
[
"Li",
"Y",
"S"
] |
mp-1079896
|
mp-1079896
|
Ca2H6Ru
|
# generated using pymatgen
data_Ca2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10424606
_cell_length_b 5.10424606
_cell_length_c 5.10424606
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2H6Ru
_chemical_formula_sum 'Ca2 H6 Ru1'
_cell_volume 94.03289525
_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 0.75000000 0.75000000 0.75000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
H H2 1 0.76236700 0.76236700 0.23763300 1
H H3 1 0.23763300 0.76236700 0.23763300 1
H H4 1 0.76236700 0.23763300 0.23763300 1
H H5 1 0.23763300 0.23763300 0.76236700 1
H H6 1 0.76236700 0.23763300 0.76236700 1
H H7 1 0.23763300 0.76236700 0.76236700 1
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ca2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21849400
_cell_length_b 7.21849400
_cell_length_c 7.21849400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2H6Ru
_chemical_formula_sum 'Ca8 H24 Ru4'
_cell_volume 376.13158160
_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 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca2 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca3 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca4 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca5 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca6 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca7 1 0.25000000 0.75000000 0.75000000 1.0
H H8 1 0.76236700 0.00000000 0.00000000 1.0
H H9 1 0.00000000 0.50000000 0.73763300 1.0
H H10 1 0.00000000 0.23763300 0.00000000 1.0
H H11 1 0.73763300 0.50000000 0.00000000 1.0
H H12 1 0.00000000 0.50000000 0.26236700 1.0
H H13 1 0.00000000 0.76236700 0.00000000 1.0
H H14 1 0.76236700 0.50000000 0.50000000 1.0
H H15 1 0.00000000 0.00000000 0.23763300 1.0
H H16 1 0.00000000 0.73763300 0.50000000 1.0
H H17 1 0.73763300 0.00000000 0.50000000 1.0
H H18 1 0.00000000 0.00000000 0.76236700 1.0
H H19 1 0.00000000 0.26236700 0.50000000 1.0
H H20 1 0.26236700 0.00000000 0.50000000 1.0
H H21 1 0.50000000 0.50000000 0.23763300 1.0
H H22 1 0.50000000 0.23763300 0.50000000 1.0
H H23 1 0.23763300 0.50000000 0.50000000 1.0
H H24 1 0.50000000 0.50000000 0.76236700 1.0
H H25 1 0.50000000 0.76236700 0.50000000 1.0
H H26 1 0.26236700 0.50000000 0.00000000 1.0
H H27 1 0.50000000 0.00000000 0.73763300 1.0
H H28 1 0.50000000 0.73763300 0.00000000 1.0
H H29 1 0.23763300 0.00000000 0.00000000 1.0
H H30 1 0.50000000 0.00000000 0.26236700 1.0
H H31 1 0.50000000 0.26236700 0.00000000 1.0
Ru Ru32 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru33 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru34 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru35 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.4734689183755432,
1.0418998640509545,
2.5521230300000006
],
[
4.4204067551266295,
3.1256995921528636,
7.65636909
],
[
4.493296315580831,
3.1772402946277363,
5.104246060000001
],
[
2.1737585973362137,
3.1772402946277363,
6.4434317860240204
],
[
2.1737585973362137,
3.1772402946277363,
3.7650603339759803
],
[
1.400579357921342,
0.9903591615760823,
5.10424606
],
[
3.720117076165959,
0.9903591615760818,
3.7650603339759803
],
[
3.720117076165959,
0.9903591615760818,
6.4434317860240204
],
[
0,
0,
0
]
] |
[
[
4.42040675512663,
0,
2.5521230299999997
],
[
1.4734689183755427,
4.167599456203818,
2.5521230299999997
],
[
0,
0,
5.10424606
]
] |
[
20,
20,
1,
1,
1,
1,
1,
1,
44
] |
[
1,
1,
1
] | -0.721157
| 2.5372
| 0
| 225
| 225
|
[
"Ca",
"H",
"Ru"
] |
mp-1186362
|
mp-1186362
|
NpCo3
|
# generated using pymatgen
data_NpCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21481271
_cell_length_b 5.21952391
_cell_length_c 4.36855100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.06302057
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpCo3
_chemical_formula_sum 'Np2 Co6'
_cell_volume 102.91093053
_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
Np Np0 1 0.66674300 0.33335800 0.25000000 1
Np Np1 1 0.33337000 0.66666200 0.75000000 1
Co Co2 1 0.83774500 0.16225500 0.75000000 1
Co Co3 1 0.32447500 0.16222500 0.75000000 1
Co Co4 1 0.83776600 0.67550700 0.75000000 1
Co Co5 1 0.16215400 0.83779800 0.25000000 1
Co Co6 1 0.67558500 0.83780000 0.25000000 1
Co Co7 1 0.16216600 0.32439900 0.25000000 1
|
# generated using pymatgen
data_NpCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21716831
_cell_length_b 5.21716831
_cell_length_c 4.36855100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpCo3
_chemical_formula_sum 'Np2 Co6'
_cell_volume 102.97640761
_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
Np Np0 1 0.66666667 0.33333333 0.25000000 1.0
Np Np1 1 0.33333333 0.66666667 0.75000000 1.0
Co Co2 1 0.83770683 0.16229317 0.75000000 1.0
Co Co3 1 0.32458633 0.16229317 0.75000000 1.0
Co Co4 1 0.83770683 0.67541367 0.75000000 1.0
Co Co5 1 0.16229317 0.83770683 0.25000000 1.0
Co Co6 1 0.67541367 0.83770683 0.25000000 1.0
Co Co7 1 0.16229317 0.32458633 0.25000000 1.0
|
[
[
1.0921377500000007,
1.5057890159609502,
2.6094502599516787
],
[
3.276413250000002,
3.0115780319219003,
0.004692728177716228
],
[
3.276413250000001,
0.732965390354232,
1.270382819426283
],
[
3.2764132500000005,
0.7328298693427955,
3.9469112971201237
],
[
3.2764132500000014,
3.051513062414201,
2.612289871277753
],
[
1.0921377500000016,
3.784641077982157,
1.345014719432936
],
[
1.0921377500000016,
3.7846501127162524,
-1.3324265556105501
],
[
1.0921377500000007,
1.4654293529661488,
0.002551213119526346
]
] |
[
[
4.368551,
0,
2.6749659995309845e-16
],
[
1.729505008108832e-15,
4.517367047882851,
-2.600080448034376
],
[
0,
0,
5.21481271
]
] |
[
93,
93,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | 0.022887
| 0
| 0.07755
| 194
| 194
|
[
"Co",
"Np"
] |
mp-776095
|
mp-776095
|
Mn3O5F
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54696400
_cell_length_b 5.45334602
_cell_length_c 7.53652180
_cell_angle_alpha 86.42265089
_cell_angle_beta 89.95481883
_cell_angle_gamma 89.89016460
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 186.51234187
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50204200 0.48921300 0.00053900 1
Mn Mn1 1 0.52585500 0.84200200 0.66215000 1
Mn Mn2 1 0.49531400 0.16679000 0.33702600 1
Mn Mn3 1 0.99224200 0.32375900 0.66905900 1
Mn Mn4 1 0.98999600 0.66366800 0.32130100 1
Mn Mn5 1 0.98823200 0.01304800 0.01004000 1
O O6 1 0.80620100 0.37057200 0.43377300 1
O O7 1 0.81015400 0.03688800 0.77469300 1
O O8 1 0.80582400 0.70502400 0.09774900 1
O O9 1 0.69011600 0.20097000 0.10695800 1
O O10 1 0.69515700 0.53883600 0.76694800 1
O O11 1 0.69924300 0.87153800 0.43180200 1
O O12 1 0.30838800 0.12855500 0.56695500 1
O O13 1 0.30713300 0.46155600 0.23149500 1
O O14 1 0.19713400 0.95781200 0.23055700 1
O O15 1 0.19088300 0.29493300 0.89923300 1
F F16 1 0.30058400 0.80157600 0.89564800 1
F F17 1 0.19550000 0.63326400 0.56407300 1
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54696400
_cell_length_b 5.45334602
_cell_length_c 7.53652180
_cell_angle_alpha 86.42265089
_cell_angle_beta 89.95481883
_cell_angle_gamma 89.89016460
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 186.51234183
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50204200 0.48921300 0.00053900 1.0
Mn Mn1 1 0.52585500 0.84200200 0.66215000 1.0
Mn Mn2 1 0.49531400 0.16679000 0.33702600 1.0
Mn Mn3 1 0.99224200 0.32375900 0.66905900 1.0
Mn Mn4 1 0.98999600 0.66366800 0.32130100 1.0
Mn Mn5 1 0.98823200 0.01304800 0.01004000 1.0
O O6 1 0.80620100 0.37057200 0.43377300 1.0
O O7 1 0.81015400 0.03688800 0.77469300 1.0
O O8 1 0.80582400 0.70502400 0.09774900 1.0
O O9 1 0.69011600 0.20097000 0.10695800 1.0
O O10 1 0.69515700 0.53883600 0.76694800 1.0
O O11 1 0.69924300 0.87153800 0.43180200 1.0
O O12 1 0.30838800 0.12855500 0.56695500 1.0
O O13 1 0.30713300 0.46155600 0.23149500 1.0
O O14 1 0.19713400 0.95781200 0.23055700 1.0
O O15 1 0.19088300 0.29493300 0.89923300 1.0
F F16 1 0.30058400 0.80157600 0.89564800 1.0
F F17 1 0.19550000 0.63326400 0.56407300 1.0
|
[
[
2.2877491589357772,
2.662644731970855,
0.1723252123193591
],
[
2.399619375673036,
4.582773126652243,
5.278698693868126
],
[
2.2538730964137055,
0.9077896843408062,
2.5985328662928584
],
[
4.514984956855892,
1.7621265088584153,
5.156099906358145
],
[
4.508234683969175,
3.612152792296266,
2.6508658431820273
],
[
4.49358683335435,
0.07101648660758343,
0.08364983926780757
],
[
3.6695403126855495,
2.016916115507772,
3.398123686388035
],
[
3.6841156565793254,
0.20077070493413068,
5.853947294690911
],
[
3.671232729604337,
3.8372415277456233,
0.9794730356410268
],
[
3.139978648768362,
1.0938215292401932,
0.8769491602282184
],
[
3.166341282898997,
2.932728355125983,
5.9659608308785455
],
[
3.1883089688963744,
4.743529023988354,
3.553347781750574
],
[
1.4035381184469553,
0.6996876483628056,
4.317717453894193
],
[
1.4012235227899774,
2.512115687664759,
1.9028205262399123
],
[
0.9061168912123093,
5.213093429689048,
2.0642162884563064
],
[
0.8709419531935993,
1.6052349359774987,
6.878129428931935
],
[
1.3749088005052006,
4.36274611196814,
7.023898115194832
],
[
0.8953814115299149,
3.446672622245916,
4.467328134086055
]
] |
[
[
4.546962586287236,
0,
0.003585554362340414
],
[
0.010185682291682758,
5.442710500274634,
0.34026677170471964
],
[
0,
0,
7.5365218
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.937364
| 0
| 0.062215
| 1
| 1
|
[
"F",
"Mn",
"O"
] |
mp-754294
|
mp-754294
|
Li2VCo3O8
|
# generated using pymatgen
data_Li2VCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69089062
_cell_length_b 5.69089062
_cell_length_c 5.69089127
_cell_angle_alpha 61.07587008
_cell_angle_beta 61.07587008
_cell_angle_gamma 61.07586544
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VCo3O8
_chemical_formula_sum 'Li2 V1 Co3 O8'
_cell_volume 133.48104021
_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 0.12494400 0.12494400 0.12494400 1
Li Li1 1 0.87505600 0.87505600 0.87505600 1
V V2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
Co Co4 1 0.50000000 0.00000000 0.50000000 1
Co Co5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.26545700 0.71175100 0.26545700 1
O O7 1 0.71175100 0.26545700 0.26545700 1
O O8 1 0.73532000 0.73532000 0.73532000 1
O O9 1 0.26545700 0.26545700 0.71175100 1
O O10 1 0.73454300 0.73454300 0.28824900 1
O O11 1 0.26468000 0.26468000 0.26468000 1
O O12 1 0.28824900 0.73454300 0.73454300 1
O O13 1 0.73454300 0.28824900 0.73454300 1
|
# generated using pymatgen
data_Li2VCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78318237
_cell_length_b 5.78318237
_cell_length_c 13.82535886
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VCo3O8
_chemical_formula_sum 'Li6 V3 Co9 O24'
_cell_volume 400.44310437
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.79161067 1.0
Li Li1 1 0.33333333 0.66666667 0.54172267 1.0
Li Li2 1 0.00000000 0.00000000 0.12494400 1.0
Li Li3 1 0.00000000 0.00000000 0.87505600 1.0
Li Li4 1 0.66666667 0.33333333 0.45827733 1.0
Li Li5 1 0.66666667 0.33333333 0.20838933 1.0
V V6 1 0.33333333 0.66666667 0.16666667 1.0
V V7 1 1.00000000 1.00000000 0.50000000 1.0
V V8 1 0.66666667 0.33333333 0.83333333 1.0
Co Co9 1 0.00000000 0.50000000 0.00000000 1.0
Co Co10 1 0.50000000 0.50000000 0.00000000 1.0
Co Co11 1 0.16666667 0.33333333 0.33333333 1.0
Co Co12 1 0.66666667 0.83333333 0.33333333 1.0
Co Co13 1 0.16666667 0.83333333 0.33333333 1.0
Co Co14 1 0.83333333 0.66666667 0.66666667 1.0
Co Co15 1 0.33333333 0.16666667 0.66666667 1.0
Co Co16 1 0.83333333 0.16666667 0.66666667 1.0
Co Co17 1 0.50000000 0.00000000 0.00000000 1.0
O O18 1 0.18456867 0.81543133 0.08088833 1.0
O O19 1 0.63086267 0.81543133 0.08088833 1.0
O O20 1 0.33333333 0.66666667 0.40198667 1.0
O O21 1 0.18456867 0.36913733 0.08088833 1.0
O O22 1 0.48209800 0.96419600 0.25244500 1.0
O O23 1 0.33333333 0.66666667 0.93134667 1.0
O O24 1 0.03580400 0.51790200 0.25244500 1.0
O O25 1 0.48209800 0.51790200 0.25244500 1.0
O O26 1 0.85123533 0.14876467 0.41422167 1.0
O O27 1 0.29752933 0.14876467 0.41422167 1.0
O O28 1 0.00000000 0.00000000 0.73532000 1.0
O O29 1 0.85123533 0.70247067 0.41422167 1.0
O O30 1 0.14876467 0.29752933 0.58577833 1.0
O O31 1 0.00000000 0.00000000 0.26468000 1.0
O O32 1 0.70247067 0.85123533 0.58577833 1.0
O O33 1 0.14876467 0.85123533 0.58577833 1.0
O O34 1 0.51790200 0.48209800 0.74755500 1.0
O O35 1 0.96419600 0.48209800 0.74755500 1.0
O O36 1 0.66666667 0.33333333 0.06865333 1.0
O O37 1 0.51790200 0.03580400 0.74755500 1.0
O O38 1 0.81543133 0.63086267 0.91911167 1.0
O O39 1 0.66666667 0.33333333 0.59801333 1.0
O O40 1 0.36913733 0.18456867 0.91911167 1.0
O O41 1 0.81543133 0.18456867 0.91911167 1.0
|
[
[
5.779535525804624,
4.1205706731033676,
9.796865855153225
],
[
0.8252252275695879,
0.5883515822761376,
1.3988357401197933
],
[
3.302380376687106,
2.3544611276897527,
5.597850797636509
],
[
2.490507070332059,
6.128187442588481e-17,
4.221648216318254
],
[
0.8118733063550468,
2.3544611276897522,
4.221648216318254
],
[
3.302380376687106,
2.3544611276897527,
8.443296432636508
],
[
2.628484053172202,
3.458905880233228,
6.99534232724293
],
[
4.126812407292914,
1.3573421311908866,
6.995342327242929
],
[
1.7481480762030865,
1.2463575425538473,
2.9632782982368613
],
[
4.851480778065753,
3.4589058802332273,
5.683913608443247
],
[
1.7532799753084585,
1.2500163751462778,
5.511787986829769
],
[
4.856612677171125,
3.462564712825657,
8.232423297036155
],
[
2.477948346081297,
3.351580124188618,
4.200359268030088
],
[
3.9762767002020105,
1.2500163751462785,
4.200359268030088
]
] |
[
[
4.981014140664118,
0,
2.7524051626365083
],
[
1.6237466127100937,
4.7089222553795045,
2.7524051626365083
],
[
0,
0,
5.69089127
]
] |
[
3,
3,
23,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.803732
| 0.2413
| 0.020204
| 166
| 166
|
[
"Co",
"Li",
"O",
"V"
] |
mp-19215
|
mp-19215
|
CaCrO4
|
# generated using pymatgen
data_CaCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08409919
_cell_length_b 6.08409919
_cell_length_c 6.08409919
_cell_angle_alpha 105.69545123
_cell_angle_beta 105.69545123
_cell_angle_gamma 117.31950056
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrO4
_chemical_formula_sum 'Ca2 Cr2 O8'
_cell_volume 170.89634088
_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 1 0.25000000 0.75000000 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1
Cr Cr3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.91065100 0.23110000 0.32044900 1
O O5 1 0.84020200 0.66065100 0.17955100 1
O O6 1 0.48110000 0.66065100 0.82044900 1
O O7 1 0.91065100 0.59020200 0.67955100 1
O O8 1 0.40979800 0.08934900 0.32044900 1
O O9 1 0.33934900 0.51890000 0.17955100 1
O O10 1 0.33934900 0.15979800 0.82044900 1
O O11 1 0.76890000 0.08934900 0.67955100 1
|
# generated using pymatgen
data_CaCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34880600
_cell_length_b 7.34880600
_cell_length_c 6.32891400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrO4
_chemical_formula_sum 'Ca4 Cr4 O16'
_cell_volume 341.79268226
_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 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.25000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.00000000 0.50000000 0.75000000 1.0
Cr Cr4 1 0.50000000 0.00000000 0.75000000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr6 1 0.00000000 0.50000000 0.25000000 1.0
Cr Cr7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.32044900 0.50000000 0.83934900 1.0
O O9 1 0.50000000 0.17955100 0.58934900 1.0
O O10 1 0.00000000 0.32044900 0.08934900 1.0
O O11 1 0.67955100 0.50000000 0.83934900 1.0
O O12 1 0.50000000 0.32044900 0.16065100 1.0
O O13 1 0.67955100 0.00000000 0.91065100 1.0
O O14 1 0.82044900 0.50000000 0.41065100 1.0
O O15 1 0.50000000 0.67955100 0.16065100 1.0
O O16 1 0.82044900 0.00000000 0.33934900 1.0
O O17 1 0.00000000 0.67955100 0.08934900 1.0
O O18 1 0.50000000 0.82044900 0.58934900 1.0
O O19 1 0.17955100 0.00000000 0.33934900 1.0
O O20 1 0.00000000 0.82044900 0.66065100 1.0
O O21 1 0.17955100 0.50000000 0.41065100 1.0
O O22 1 0.32044900 0.00000000 0.91065100 1.0
O O23 1 0.00000000 0.17955100 0.66065100 1.0
|
[
[
3.5521927640298054,
1.1989008361302236,
1.3961546479875027
],
[
0,
0,
0
],
[
1.2471427655907348,
2.3978016722604476,
-1.645894946983042
],
[
-1.0579072328483354,
3.5967025083906714,
1.3961546480464124
],
[
-0.854794363883285,
1.9652286593779733,
1.128099976253444
],
[
-0.20524049452314885,
1.627383199359821,
4.170149571245143
],
[
1.8981070959649498,
1.6273831993598211,
-0.32018159870013585
],
[
-2.062439031553055,
3.6873394116021165,
2.721867996350472
],
[
0.3944760272655476,
4.367120981291298,
1.6642093198182266
],
[
1.0440298966256842,
4.029275521273145,
-1.3778402751900733
],
[
2.2516745642954543,
2.3071647690490025,
3.1124908947128973
],
[
-1.7088715632225515,
4.367120981291298,
0.07044129976350555
]
] |
[
[
5.857242762468877,
0,
-1.6458949470419502
],
[
-3.3629572312874063,
4.795603344520895,
-1.6458949469241353
],
[
0,
0,
6.084099189999999
]
] |
[
20,
20,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.432014
| 2.3714
| 0
| 141
| 141
|
[
"Ca",
"Cr",
"O"
] |
mp-1223639
|
mp-1223639
|
K2MgCuF6
|
# generated using pymatgen
data_K2MgCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06777300
_cell_length_b 4.06777300
_cell_length_c 8.12882200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MgCuF6
_chemical_formula_sum 'K2 Mg1 Cu1 F6'
_cell_volume 134.50580637
_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 0.50000000 0.50000000 0.24873800 1
K K1 1 0.50000000 0.50000000 0.75126200 1
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.00000000 0.00000000 0.25155500 1
F F5 1 0.00000000 0.00000000 0.74844500 1
F F6 1 0.00000000 0.50000000 0.00000000 1
F F7 1 0.00000000 0.50000000 0.50000000 1
F F8 1 0.50000000 0.00000000 0.00000000 1
F F9 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_K2MgCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06777300
_cell_length_b 4.06777300
_cell_length_c 8.12882200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MgCuF6
_chemical_formula_sum 'K2 Mg1 Cu1 F6'
_cell_volume 134.50580637
_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 0.50000000 0.50000000 0.24873800 1.0
K K1 1 0.50000000 0.50000000 0.75126200 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.00000000 0.00000000 0.25155500 1.0
F F5 1 0.00000000 0.00000000 0.74844500 1.0
F F6 1 0.00000000 0.50000000 0.00000000 1.0
F F7 1 0.00000000 0.50000000 0.50000000 1.0
F F8 1 0.50000000 0.00000000 0.00000000 1.0
F F9 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
2.0338865,
2.0338865,
2.021946926636
],
[
2.0338865,
2.0338865,
6.106875073364
],
[
0,
0,
4.064411
],
[
0,
0,
0
],
[
0,
0,
2.0448458182099998
],
[
0,
0,
6.08397618179
],
[
-1.2453962960270065e-16,
2.0338865,
1.2453962960270065e-16
],
[
-1.2453962960270065e-16,
2.0338865,
4.064411
],
[
2.0338865,
0,
1.2453962960270065e-16
],
[
2.0338865,
0,
4.064411
]
] |
[
[
4.067773,
0,
2.490792592054013e-16
],
[
-2.490792592054013e-16,
4.067773,
2.490792592054013e-16
],
[
0,
0,
8.128822
]
] |
[
19,
19,
12,
29,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.946168
| 0
| 0.007694
| 123
| 123
|
[
"Cu",
"F",
"K",
"Mg"
] |
mp-30898
|
mp-30898
|
Ce2B2Ir5
|
# generated using pymatgen
data_Ce2B2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05070167
_cell_length_b 11.05070167
_cell_length_c 11.05070159
_cell_angle_alpha 28.86666069
_cell_angle_beta 28.86666069
_cell_angle_gamma 28.86666298
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2B2Ir5
_chemical_formula_sum 'Ce4 B4 Ir10'
_cell_volume 278.14128158
_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
Ce Ce0 1 0.15215500 0.15215500 0.15215500 1
Ce Ce1 1 0.94872100 0.94872100 0.94872100 1
Ce Ce2 1 0.84784500 0.84784500 0.84784500 1
Ce Ce3 1 0.05127900 0.05127900 0.05127900 1
B B4 1 0.61756300 0.61756300 0.61756300 1
B B5 1 0.71663300 0.71663300 0.71663300 1
B B6 1 0.38243700 0.38243700 0.38243700 1
B B7 1 0.28336700 0.28336700 0.28336700 1
Ir Ir8 1 0.40643400 0.89931100 0.40643400 1
Ir Ir9 1 0.89931100 0.40643400 0.40643400 1
Ir Ir10 1 0.50000000 0.50000000 0.00000000 1
Ir Ir11 1 0.50000000 0.00000000 0.50000000 1
Ir Ir12 1 0.00000000 0.50000000 0.50000000 1
Ir Ir13 1 0.50000000 0.50000000 0.50000000 1
Ir Ir14 1 0.59356600 0.10068900 0.59356600 1
Ir Ir15 1 0.59356600 0.59356600 0.10068900 1
Ir Ir16 1 0.10068900 0.59356600 0.59356600 1
Ir Ir17 1 0.40643400 0.40643400 0.89931100 1
|
# generated using pymatgen
data_Ce2B2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50884777
_cell_length_b 5.50884777
_cell_length_c 31.74932838
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2B2Ir5
_chemical_formula_sum 'Ce12 B12 Ir30'
_cell_volume 834.42386725
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.15215500 1.0
Ce Ce1 1 0.66666667 0.33333333 0.28205433 1.0
Ce Ce2 1 0.66666667 0.33333333 0.18117833 1.0
Ce Ce3 1 0.00000000 0.00000000 0.05127900 1.0
Ce Ce4 1 0.66666667 0.33333333 0.48548833 1.0
Ce Ce5 1 0.33333333 0.66666667 0.61538767 1.0
Ce Ce6 1 0.33333333 0.66666667 0.51451167 1.0
Ce Ce7 1 0.66666667 0.33333333 0.38461233 1.0
Ce Ce8 1 0.33333333 0.66666667 0.81882167 1.0
Ce Ce9 1 0.00000000 0.00000000 0.94872100 1.0
Ce Ce10 1 0.00000000 0.00000000 0.84784500 1.0
Ce Ce11 1 0.33333333 0.66666667 0.71794567 1.0
B B12 1 0.33333333 0.66666667 0.28422967 1.0
B B13 1 0.66666667 0.33333333 0.04996633 1.0
B B14 1 0.33333333 0.66666667 0.04910367 1.0
B B15 1 0.00000000 0.00000000 0.28336700 1.0
B B16 1 0.00000000 0.00000000 0.61756300 1.0
B B17 1 0.33333333 0.66666667 0.38329967 1.0
B B18 1 0.00000000 0.00000000 0.38243700 1.0
B B19 1 0.66666667 0.33333333 0.61670033 1.0
B B20 1 0.66666667 0.33333333 0.95089633 1.0
B B21 1 0.00000000 0.00000000 0.71663300 1.0
B B22 1 0.66666667 0.33333333 0.71577033 1.0
B B23 1 0.33333333 0.66666667 0.95003367 1.0
Ir Ir24 1 0.16904100 0.83095900 0.23739300 1.0
Ir Ir25 1 0.66191800 0.83095900 0.23739300 1.0
Ir Ir26 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir27 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir28 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir29 1 0.33333333 0.66666667 0.16666667 1.0
Ir Ir30 1 0.49762567 0.50237433 0.09594033 1.0
Ir Ir31 1 0.49762567 0.99525133 0.09594033 1.0
Ir Ir32 1 0.00474867 0.50237433 0.09594033 1.0
Ir Ir33 1 0.16904100 0.33808200 0.23739300 1.0
Ir Ir34 1 0.83570767 0.16429233 0.57072633 1.0
Ir Ir35 1 0.32858467 0.16429233 0.57072633 1.0
Ir Ir36 1 0.16666667 0.33333333 0.33333333 1.0
Ir Ir37 1 0.16666667 0.83333333 0.33333333 1.0
Ir Ir38 1 0.66666667 0.83333333 0.33333333 1.0
Ir Ir39 1 1.00000000 1.00000000 0.50000000 1.0
Ir Ir40 1 0.16429233 0.83570767 0.42927367 1.0
Ir Ir41 1 0.16429233 0.32858467 0.42927367 1.0
Ir Ir42 1 0.67141533 0.83570767 0.42927367 1.0
Ir Ir43 1 0.83570767 0.67141533 0.57072633 1.0
Ir Ir44 1 0.50237433 0.49762567 0.90405967 1.0
Ir Ir45 1 0.99525133 0.49762567 0.90405967 1.0
Ir Ir46 1 0.83333333 0.66666667 0.66666667 1.0
Ir Ir47 1 0.83333333 0.16666667 0.66666667 1.0
Ir Ir48 1 0.33333333 0.16666667 0.66666667 1.0
Ir Ir49 1 0.66666667 0.33333333 0.83333333 1.0
Ir Ir50 1 0.83095900 0.16904100 0.76260700 1.0
Ir Ir51 1 0.83095900 0.66191800 0.76260700 1.0
Ir Ir52 1 0.33808200 0.16904100 0.76260700 1.0
Ir Ir53 1 0.50237433 0.00474867 0.90405967 1.0
|
[
[
1.1907295182865574,
0.7178423941384167,
6.4242906383984755
],
[
7.424469122397167,
4.475910446645806,
4.305381202490884
],
[
6.635037090017852,
3.9999939841496226,
7.372607591066717
],
[
0.40129748590724174,
0.24192593164223228,
9.491517026974305
],
[
4.832903903924295,
2.9135611872846963,
3.3238393371825294
],
[
5.608202601809014,
3.380957237281692,
11.362227608690448
],
[
2.9928627043801135,
1.8042751910033425,
10.473058892282657
],
[
2.217564006495395,
1.3368791410063465,
2.434670620774743
],
[
5.810146135496734,
1.9174891105731207,
4.9735402478346264
],
[
4.408309484463706,
4.242802151194594,
4.9735402478346264
],
[
3.9128833041522046,
2.358918189144019,
1.3730983197325959
],
[
1.2453937379753077,
2.358918189144019,
0.6865491598662979
],
[
2.6674895661768967,
1.1952566713680839e-17,
0.6865491598662979
],
[
3.9128833041522046,
2.358918189144019,
6.898449114732595
],
[
2.0156204728076745,
2.8003472677149186,
8.823357981630561
],
[
4.645108982624815,
2.8003472677149173,
9.500126562165404
],
[
3.417457123840703,
0.47503422709344445,
8.823357981630561
],
[
3.180657625679594,
1.9174891105731207,
4.296771667299781
]
] |
[
[
5.334979132353793,
0,
1.3730983197325959
],
[
2.4907874759506154,
4.717836378288038,
1.3730983197325959
],
[
0,
0,
11.05070159
]
] |
[
58,
58,
58,
58,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.758975
| 0
| 0
| 166
| 166
|
[
"B",
"Ce",
"Ir"
] |
mp-863684
|
mp-863684
|
Pm2GeAu
|
# generated using pymatgen
data_Pm2GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21733930
_cell_length_b 5.21733930
_cell_length_c 5.21733930
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2GeAu
_chemical_formula_sum 'Pm2 Ge1 Au1'
_cell_volume 100.42278147
_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 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pm2GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37843200
_cell_length_b 7.37843200
_cell_length_c 7.37843200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2GeAu
_chemical_formula_sum 'Pm8 Ge4 Au4'
_cell_volume 401.69112549
_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 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge9 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge10 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.518348373962921,
3.1949547749923917,
7.8260089499999985
],
[
1.5061161246543087,
1.0649849249974639,
2.6086696500000013
],
[
0,
0,
0
],
[
3.012232249308614,
2.1299698499949278,
5.2173393
]
] |
[
[
4.518348373962921,
0,
2.6086696499999995
],
[
1.5061161246543058,
4.2599396999898556,
2.60866965
],
[
0,
0,
5.217339299999999
]
] |
[
61,
61,
32,
79
] |
[
1,
1,
1
] | -0.731967
| 0
| 0
| 225
| 225
|
[
"Pm",
"Ge",
"Au"
] |
mp-570300
|
mp-570300
|
MnTlCl3
|
# generated using pymatgen
data_MnTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86639400
_cell_length_b 9.18479300
_cell_length_c 14.80879200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTlCl3
_chemical_formula_sum 'Mn4 Tl4 Cl12'
_cell_volume 525.89024424
_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
Mn Mn0 1 0.75000000 0.33767600 0.44621600 1
Mn Mn1 1 0.25000000 0.66232400 0.55378400 1
Mn Mn2 1 0.25000000 0.16232400 0.94621600 1
Mn Mn3 1 0.75000000 0.83767600 0.05378400 1
Tl Tl4 1 0.75000000 0.05860400 0.67680600 1
Tl Tl5 1 0.25000000 0.94139600 0.32319400 1
Tl Tl6 1 0.25000000 0.44139600 0.17680600 1
Tl Tl7 1 0.75000000 0.55860400 0.82319400 1
Cl Cl8 1 0.25000000 0.77492000 0.70279200 1
Cl Cl9 1 0.75000000 0.31758100 0.00539000 1
Cl Cl10 1 0.75000000 0.98302100 0.90259200 1
Cl Cl11 1 0.75000000 0.48302100 0.59740800 1
Cl Cl12 1 0.75000000 0.81758100 0.49461000 1
Cl Cl13 1 0.25000000 0.51697900 0.40259200 1
Cl Cl14 1 0.75000000 0.72508000 0.20279200 1
Cl Cl15 1 0.25000000 0.01697900 0.09740800 1
Cl Cl16 1 0.25000000 0.68241900 0.99461000 1
Cl Cl17 1 0.25000000 0.27492000 0.79720800 1
Cl Cl18 1 0.25000000 0.18241900 0.50539000 1
Cl Cl19 1 0.75000000 0.22508000 0.29720800 1
|
# generated using pymatgen
data_MnTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86639400
_cell_length_b 9.18479300
_cell_length_c 14.80879200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTlCl3
_chemical_formula_sum 'Mn4 Tl4 Cl12'
_cell_volume 525.89024424
_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
Mn Mn0 1 0.75000000 0.83767600 0.94621600 1.0
Mn Mn1 1 0.25000000 0.16232400 0.05378400 1.0
Mn Mn2 1 0.25000000 0.66232400 0.44621600 1.0
Mn Mn3 1 0.75000000 0.33767600 0.55378400 1.0
Tl Tl4 1 0.75000000 0.55860400 0.17680600 1.0
Tl Tl5 1 0.25000000 0.44139600 0.82319400 1.0
Tl Tl6 1 0.25000000 0.94139600 0.67680600 1.0
Tl Tl7 1 0.75000000 0.05860400 0.32319400 1.0
Cl Cl8 1 0.25000000 0.27492000 0.20279200 1.0
Cl Cl9 1 0.75000000 0.81758100 0.50539000 1.0
Cl Cl10 1 0.75000000 0.48302100 0.40259200 1.0
Cl Cl11 1 0.75000000 0.98302100 0.09740800 1.0
Cl Cl12 1 0.75000000 0.31758100 0.99461000 1.0
Cl Cl13 1 0.25000000 0.01697900 0.90259200 1.0
Cl Cl14 1 0.75000000 0.22508000 0.70279200 1.0
Cl Cl15 1 0.25000000 0.51697900 0.59740800 1.0
Cl Cl16 1 0.25000000 0.18241900 0.49461000 1.0
Cl Cl17 1 0.25000000 0.77492000 0.29720800 1.0
Cl Cl18 1 0.25000000 0.68241900 0.00539000 1.0
Cl Cl19 1 0.75000000 0.72508000 0.79720800 1.0
|
[
[
2.8997955,
3.101484161068,
6.607919931072001
],
[
0.9665984999999997,
6.083308838932001,
8.200872068928001
],
[
0.9665984999999999,
1.490912338932,
14.012315931072
],
[
2.8997954999999997,
7.693880661068,
0.7964760689280006
],
[
2.8997955,
0.538265608972,
10.022679278352001
],
[
0.9665984999999995,
8.646527391028,
4.786112721648
],
[
0.9665984999999998,
4.0541308910280005,
2.618283278352
],
[
2.8997954999999997,
5.130662108972,
12.190508721648001
],
[
0.9665984999999996,
7.117479791560001,
10.407500547264
],
[
2.8997955,
2.916915745733,
0.07981938888000036
],
[
2.8997954999999997,
9.028844399653002,
13.366297188864001
],
[
2.8997954999999997,
4.436447899653,
8.846890811136001
],
[
2.8997954999999997,
7.509312245733001,
7.32457661112
],
[
0.9665984999999997,
4.7483451003470005,
5.961901188864001
],
[
2.8997954999999997,
6.65970970844,
3.003104547264001
],
[
0.9665985,
0.15594860034700003,
1.442494811136
],
[
0.9665984999999997,
6.267877254267001,
14.728972611120001
],
[
0.9665984999999999,
2.52508329156,
11.805687452736
],
[
0.9665984999999999,
1.675480754267,
7.48421538888
],
[
2.8997955,
2.0673132084400003,
4.401291452736001
]
] |
[
[
3.866394,
0,
2.367483518171266e-16
],
[
-5.624063674140508e-16,
9.184793,
5.624063674140508e-16
],
[
0,
0,
14.808792
]
] |
[
25,
25,
25,
25,
81,
81,
81,
81,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.441908
| 1.9565
| 0
| 62
| 62
|
[
"Cl",
"Mn",
"Tl"
] |
mp-5682
|
mp-5682
|
Th(SiNi)2
|
# generated using pymatgen
data_Th(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57488343
_cell_length_b 5.57488343
_cell_length_c 5.57488343
_cell_angle_alpha 137.20164561
_cell_angle_beta 137.20164561
_cell_angle_gamma 62.12794243
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(SiNi)2
_chemical_formula_sum 'Th1 Si2 Ni2'
_cell_volume 79.03179967
_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 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62908200 0.62908200 0.00000000 1
Si Si2 1 0.37091800 0.37091800 0.00000000 1
Ni Ni3 1 0.25000000 0.75000000 0.50000000 1
Ni Ni4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Th(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06814200
_cell_length_b 4.06814200
_cell_length_c 9.55079800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(SiNi)2
_chemical_formula_sum 'Th2 Si4 Ni4'
_cell_volume 158.06359921
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87091800 1.0
Si Si3 1 0.00000000 0.00000000 0.62908200 1.0
Si Si4 1 0.00000000 0.00000000 0.37091800 1.0
Si Si5 1 0.50000000 0.50000000 0.12908200 1.0
Ni Ni6 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.0168469725882714,
2.3545020575460076,
-0.42827897305874724
],
[
1.1891690516951632,
1.3882565296429559,
3.0345300484829245
],
[
0.5106677262994804,
2.8070689403917233,
1.3031255377503648
],
[
2.695348297983953,
0.9356896467972409,
1.303125537673813
]
] |
[
[
3.78768858382619,
0,
-1.484316177364463
],
[
-0.581672559542756,
3.7427585871889644,
-1.4843161772113593
],
[
0,
0,
5.57488343
]
] |
[
90,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.827619
| 0
| 0
| 139
| 139
|
[
"Ni",
"Si",
"Th"
] |
mp-554461
|
mp-554461
|
K(OsO3)2
|
# generated using pymatgen
data_K(OsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68626100
_cell_length_b 6.52279870
_cell_length_c 7.35605874
_cell_angle_alpha 65.48243867
_cell_angle_beta 70.50012282
_cell_angle_gamma 75.77238739
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(OsO3)2
_chemical_formula_sum 'K2 Os4 O12'
_cell_volume 232.16256985
_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 1 0.80733700 0.29886700 0.10977300 1
K K1 1 0.19266300 0.70113300 0.89022700 1
Os Os2 1 0.81546500 0.64251800 0.54670100 1
Os Os3 1 0.18453500 0.35748200 0.45329900 1
Os Os4 1 0.36656500 0.91246000 0.23668800 1
Os Os5 1 0.63343500 0.08754000 0.76331200 1
O O6 1 0.30338600 0.03948000 0.96266700 1
O O7 1 0.01455400 0.89026100 0.37400300 1
O O8 1 0.30117000 0.21708700 0.23948200 1
O O9 1 0.90056800 0.52025700 0.32558200 1
O O10 1 0.37649700 0.60822400 0.26057600 1
O O11 1 0.51525700 0.81140100 0.45916600 1
O O12 1 0.48474300 0.18859900 0.54083400 1
O O13 1 0.62350300 0.39177600 0.73942400 1
O O14 1 0.69661400 0.96052000 0.03733300 1
O O15 1 0.98544600 0.10973900 0.62599700 1
O O16 1 0.69883000 0.78291300 0.76051800 1
O O17 1 0.09943200 0.47974300 0.67441800 1
|
# generated using pymatgen
data_K(OsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68626100
_cell_length_b 6.52279870
_cell_length_c 7.35605874
_cell_angle_alpha 65.48243867
_cell_angle_beta 70.50012282
_cell_angle_gamma 75.77238739
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(OsO3)2
_chemical_formula_sum 'K2 Os4 O12'
_cell_volume 232.16256991
_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 1 0.80733700 0.29886700 0.10977300 1.0
K K1 1 0.19266300 0.70113300 0.89022700 1.0
Os Os2 1 0.81546500 0.64251800 0.54670100 1.0
Os Os3 1 0.18453500 0.35748200 0.45329900 1.0
Os Os4 1 0.36656500 0.91246000 0.23668800 1.0
Os Os5 1 0.63343500 0.08754000 0.76331200 1.0
O O6 1 0.30338600 0.03948000 0.96266700 1.0
O O7 1 0.01455400 0.89026100 0.37400300 1.0
O O8 1 0.30117000 0.21708700 0.23948200 1.0
O O9 1 0.90056800 0.52025700 0.32558200 1.0
O O10 1 0.37649700 0.60822400 0.26057600 1.0
O O11 1 0.51525700 0.81140100 0.45916600 1.0
O O12 1 0.48474300 0.18859900 0.54083400 1.0
O O13 1 0.62350300 0.39177600 0.73942400 1.0
O O14 1 0.69661400 0.96052000 0.03733300 1.0
O O15 1 0.98544600 0.10973900 0.62599700 1.0
O O16 1 0.69883000 0.78291300 0.76051800 1.0
O O17 1 0.09943200 0.47974300 0.67441800 1.0
|
[
[
4.54922528304561,
1.7597513492918293,
3.1488712722818555
],
[
1.5530554849866065,
4.1283237787478315,
8.812068566876558
],
[
4.847840112374442,
3.7831942551177873,
7.308554612198495
],
[
1.2544406556577756,
2.1048808729218744,
4.652385226959919
],
[
2.6420300704517725,
5.37263303133107,
4.906696555825372
],
[
3.4602506975804443,
0.515442096708592,
7.054243283333043
],
[
1.6554831331969904,
0.23246120605500584,
7.764156062210955
],
[
0.7387370668163469,
5.241923651563717,
5.188553375643683
],
[
1.775419921981317,
1.278224565320746,
2.920901545321193
],
[
5.213262933928056,
3.06331230188853,
5.5125907976120265
],
[
2.4694714967327105,
3.5812686066767947,
4.27777021261531
],
[
3.3640324151674905,
4.77759004696651,
6.5519458447246555
],
[
2.7382483528647263,
1.110485081073152,
5.408993994433759
],
[
3.632809271299507,
2.3068065213628666,
7.683169626543104
],
[
4.446797634835227,
5.6556139219846555,
4.196783776947458
],
[
5.36354370121587,
0.6461514764759444,
6.772386463514731
],
[
4.3268608460509,
4.609850562718915,
9.04003829383722
],
[
0.8890178341041611,
2.8247628261511313,
6.448349041546386
]
] |
[
[
5.3601096165872635,
0,
1.898101435195111
],
[
0.7421711514449536,
5.888075128039661,
2.7067796639633026
],
[
0,
0,
7.35605874
]
] |
[
19,
19,
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.658272
| 0
| 0
| 2
| 2
|
[
"K",
"O",
"Os"
] |
mp-1187452
|
mp-1187452
|
ThPt3
|
# generated using pymatgen
data_ThPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24145100
_cell_length_b 4.24145100
_cell_length_c 4.24145100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPt3
_chemical_formula_sum 'Th1 Pt3'
_cell_volume 76.30330728
_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 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1
Pt Pt3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_ThPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24145100
_cell_length_b 4.24145100
_cell_length_c 4.24145100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPt3
_chemical_formula_sum 'Th1 Pt3'
_cell_volume 76.30330728
_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 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.298569847722585e-16,
2.1207255,
2.1207255
],
[
2.1207255,
0,
2.1207255
],
[
2.1207255,
2.1207255,
2.59713969544517e-16
]
] |
[
[
4.241451,
0,
2.59713969544517e-16
],
[
-2.59713969544517e-16,
4.241451,
2.59713969544517e-16
],
[
0,
0,
4.241451
]
] |
[
90,
78,
78,
78
] |
[
1,
1,
1
] | -1.074249
| 0
| 0.008219
| 221
| 221
|
[
"Pt",
"Th"
] |
mp-1018076
|
mp-1018076
|
Ga2BiAs
|
# generated using pymatgen
data_Ga2BiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30014100
_cell_length_b 4.30014100
_cell_length_c 6.14586100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2BiAs
_chemical_formula_sum 'Ga2 Bi1 As1'
_cell_volume 113.64442248
_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
Ga Ga0 1 0.50000000 0.00000000 0.72573600 1
Ga Ga1 1 0.00000000 0.50000000 0.27426400 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
As As3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ga2BiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30014100
_cell_length_b 4.30014100
_cell_length_c 6.14586100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2BiAs
_chemical_formula_sum 'Ga2 Bi1 As1'
_cell_volume 113.64442248
_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
Ga Ga0 1 0.50000000 0.00000000 0.72573600 1.0
Ga Ga1 1 0.00000000 0.50000000 0.27426400 1.0
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1.0
As As3 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.1500705,
0,
4.460272578696
],
[
-1.3165384778830746e-16,
2.1500705,
1.6855884213040002
],
[
0,
0,
0
],
[
2.1500705,
2.1500705,
3.0729305000000005
]
] |
[
[
4.300141,
0,
2.633076955766149e-16
],
[
-2.633076955766149e-16,
4.300141,
2.633076955766149e-16
],
[
0,
0,
6.145861
]
] |
[
31,
31,
83,
33
] |
[
1,
1,
1
] | -0.111871
| 0
| 0.064387
| 115
| 115
|
[
"As",
"Bi",
"Ga"
] |
mp-1100947
|
mp-1100947
|
V2Bi4O11
|
# generated using pymatgen
data_V2Bi4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03349563
_cell_length_b 5.96735023
_cell_length_c 8.13041471
_cell_angle_alpha 93.49417196
_cell_angle_beta 111.75539427
_cell_angle_gamma 80.34768152
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Bi4O11
_chemical_formula_sum 'V2 Bi4 O11'
_cell_volume 268.02859149
_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
V V0 1 0.51034900 0.42854000 0.99848300 1
V V1 1 0.94687000 0.98842000 0.99787600 1
Bi Bi2 1 0.11022700 0.45283500 0.33915900 1
Bi Bi3 1 0.25718100 0.94708300 0.65264800 1
Bi Bi4 1 0.60119300 0.94640000 0.34294900 1
Bi Bi5 1 0.76952400 0.44909000 0.65612300 1
O O6 1 0.99036900 0.73647700 0.50738000 1
O O7 1 0.98581300 0.23812100 0.48525900 1
O O8 1 0.24399500 0.40079300 0.99927000 1
O O9 1 0.17572600 0.05420700 0.19438100 1
O O10 1 0.47326300 0.56159200 0.80077700 1
O O11 1 0.47953200 0.73422200 0.48735500 1
O O12 1 0.49890100 0.23516300 0.51160900 1
O O13 1 0.65671900 0.13514900 0.99677200 1
O O14 1 0.67289700 0.55933100 0.19681600 1
O O15 1 0.97871900 0.05301600 0.80039400 1
O O16 1 0.92472200 0.71646100 0.99935000 1
|
# generated using pymatgen
data_V2Bi4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03349563
_cell_length_b 15.10264774
_cell_length_c 5.96735023
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.65231848
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Bi4O11
_chemical_formula_sum 'V4 Bi8 O22'
_cell_volume 536.05769185
_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
V V0 1 0.01186600 0.50000000 0.57146000 1.0
V V1 1 0.44869050 0.50000000 0.01158000 1.0
V V2 1 0.51186600 0.00000000 0.57146000 1.0
V V3 1 0.94869050 0.00000000 0.01158000 1.0
Bi Bi4 1 0.94140600 0.82966200 0.54716500 1.0
Bi Bi5 1 0.93161550 0.67291750 0.05291700 1.0
Bi Bi6 1 0.43161550 0.82708250 0.05291700 1.0
Bi Bi7 1 0.44140600 0.67033800 0.54716500 1.0
Bi Bi8 1 0.44140600 0.32966200 0.54716500 1.0
Bi Bi9 1 0.43161550 0.17291750 0.05291700 1.0
Bi Bi10 1 0.93161550 0.32708250 0.05291700 1.0
Bi Bi11 1 0.94140600 0.17033800 0.54716500 1.0
O O12 1 0.73743750 0.74555150 0.26352300 1.0
O O13 1 0.74394200 0.75661200 0.76187900 1.0
O O14 1 0.74511850 0.50000000 0.59920700 1.0
O O15 1 0.07929400 0.90205100 0.94579300 1.0
O O16 1 0.07363300 0.59885300 0.43840800 1.0
O O17 1 0.23743750 0.75444850 0.26352300 1.0
O O18 1 0.24394200 0.74338800 0.76187900 1.0
O O19 1 0.15909150 0.50000000 0.86485100 1.0
O O20 1 0.57363300 0.90114700 0.43840800 1.0
O O21 1 0.57929400 0.59794900 0.94579300 1.0
O O22 1 0.42580550 0.50000000 0.28353900 1.0
O O23 1 0.23743750 0.24555150 0.26352300 1.0
O O24 1 0.24394200 0.25661200 0.76187900 1.0
O O25 1 0.24511850 0.00000000 0.59920700 1.0
O O26 1 0.57929400 0.40205100 0.94579300 1.0
O O27 1 0.57363300 0.09885300 0.43840800 1.0
O O28 1 0.73743750 0.25444850 0.26352300 1.0
O O29 1 0.74394200 0.24338800 0.76187900 1.0
O O30 1 0.65909150 0.00000000 0.86485100 1.0
O O31 1 0.07363300 0.40114700 0.43840800 1.0
O O32 1 0.07929400 0.09794900 0.94579300 1.0
O O33 1 0.92580550 0.00000000 0.28353900 1.0
|
[
[
3.0000529348265985,
2.8246345666221657,
1.3094759174974269
],
[
6.717656030654613,
5.240652439992105,
2.494220090325025
],
[
2.7938669148959865,
0.6100746633677375,
5.784102831580141
],
[
5.866608619029906,
1.4234226822790976,
3.7436922944835653
],
[
6.164227230731827,
3.3274299136694307,
7.030733822685357
],
[
3.3497416084638565,
4.25909346397339,
4.680067547401361
],
[
5.255165919772392,
5.481406862972258,
6.487802420351118
],
[
2.2828340783343375,
5.456190716598833,
6.476218644481315
],
[
2.6012013429778285,
1.3504419741842846,
0.6973426540970198
],
[
0.4769765002795932,
0.9725927431115703,
6.962704518827945
],
[
3.7600216826196333,
2.619374249588627,
2.882362818530601
],
[
4.793748017026231,
2.6540713570546055,
5.507417100904767
],
[
1.8382103320806118,
2.7612731874116836,
5.172032768458707
],
[
1.3809022278871177,
3.634750313917618,
1.544007980231324
],
[
3.9216267624941192,
3.724290879332291,
8.238432283408734
],
[
1.1740799418233843,
5.416927472004217,
3.8308549675282637
],
[
5.078375311411994,
5.118069645901104,
2.3337972797149784
]
] |
[
[
5.956256943963231,
0,
0.36369215687288337
],
[
0.8769657314124171,
5.534711671076393,
2.2362842711086954
],
[
0,
0,
8.13041471
]
] |
[
23,
23,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.952676
| 2.4101
| 0.04857
| 8
| 8
|
[
"Bi",
"O",
"V"
] |
mp-1215463
|
mp-1215463
|
YbPaO4
|
# generated using pymatgen
data_YbPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76724700
_cell_length_b 3.76724700
_cell_length_c 5.54592800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPaO4
_chemical_formula_sum 'Yb1 Pa1 O4'
_cell_volume 78.70864184
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.00000000 0.73377000 1
O O3 1 0.00000000 0.50000000 0.26623000 1
O O4 1 0.50000000 0.00000000 0.26623000 1
O O5 1 0.00000000 0.50000000 0.73377000 1
|
# generated using pymatgen
data_YbPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76724700
_cell_length_b 3.76724700
_cell_length_c 5.54592800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPaO4
_chemical_formula_sum 'Yb1 Pa1 O4'
_cell_volume 78.70864184
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.00000000 0.73377000 1.0
O O3 1 0.00000000 0.50000000 0.26623000 1.0
O O4 1 0.50000000 0.00000000 0.26623000 1.0
O O5 1 0.00000000 0.50000000 0.73377000 1.0
|
[
[
0,
0,
0
],
[
1.8836234999999997,
1.8836235,
2.7729640000000004
],
[
1.8836235,
0,
4.06943558856
],
[
-1.1533867450368672e-16,
1.8836235,
1.4764924114400002
],
[
1.8836235,
0,
1.4764924114400002
],
[
-1.1533867450368672e-16,
1.8836235,
4.06943558856
]
] |
[
[
3.767247,
0,
2.3067734900737343e-16
],
[
-2.3067734900737343e-16,
3.767247,
2.3067734900737343e-16
],
[
0,
0,
5.545928
]
] |
[
70,
91,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.678398
| 0
| 0
| 123
| 123
|
[
"O",
"Pa",
"Yb"
] |
mp-542426
|
mp-542426
|
CuHgSI
|
# generated using pymatgen
data_CuHgSI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08468100
_cell_length_b 7.21020300
_cell_length_c 8.51179500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuHgSI
_chemical_formula_sum 'Cu4 Hg4 S4 I4'
_cell_volume 434.79941175
_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
Cu Cu0 1 0.29611600 0.08136200 0.36027900 1
Cu Cu1 1 0.79611600 0.91863800 0.63972100 1
Cu Cu2 1 0.79611600 0.41863800 0.86027900 1
Cu Cu3 1 0.29611600 0.58136200 0.13972100 1
Hg Hg4 1 0.18461300 0.03201600 0.95179300 1
Hg Hg5 1 0.68461300 0.96798400 0.04820700 1
Hg Hg6 1 0.68461300 0.46798400 0.45179300 1
Hg Hg7 1 0.18461300 0.53201600 0.54820700 1
S S8 1 0.87564300 0.11301500 0.84079600 1
S S9 1 0.37564300 0.88698500 0.15920400 1
S S10 1 0.37564300 0.38698500 0.34079600 1
S S11 1 0.87564300 0.61301500 0.65920400 1
I I12 1 0.41009800 0.91388300 0.62225400 1
I I13 1 0.91009800 0.08611700 0.37774600 1
I I14 1 0.91009800 0.58611700 0.12225400 1
I I15 1 0.41009800 0.41388300 0.87774600 1
|
# generated using pymatgen
data_CuHgSI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08468100
_cell_length_b 7.21020300
_cell_length_c 8.51179500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuHgSI
_chemical_formula_sum 'Cu4 Hg4 S4 I4'
_cell_volume 434.79941175
_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
Cu Cu0 1 0.29611600 0.08136200 0.36027900 1.0
Cu Cu1 1 0.79611600 0.91863800 0.63972100 1.0
Cu Cu2 1 0.79611600 0.41863800 0.86027900 1.0
Cu Cu3 1 0.29611600 0.58136200 0.13972100 1.0
Hg Hg4 1 0.18461300 0.03201600 0.95179300 1.0
Hg Hg5 1 0.68461300 0.96798400 0.04820700 1.0
Hg Hg6 1 0.68461300 0.46798400 0.45179300 1.0
Hg Hg7 1 0.18461300 0.53201600 0.54820700 1.0
S S8 1 0.87564300 0.11301500 0.84079600 1.0
S S9 1 0.37564300 0.88698500 0.15920400 1.0
S S10 1 0.37564300 0.38698500 0.34079600 1.0
S S11 1 0.87564300 0.61301500 0.65920400 1.0
I I12 1 0.41009800 0.91388300 0.62225400 1.0
I I13 1 0.91009800 0.08611700 0.37774600 1.0
I I14 1 0.91009800 0.58611700 0.12225400 1.0
I I15 1 0.41009800 0.41388300 0.87774600 1.0
|
[
[
2.097887398996,
0.586636536486,
3.066620990805
],
[
5.640227898996,
6.623566463514,
5.445174009195
],
[
5.640227898996,
3.018464963514,
7.322518490805
],
[
2.0978873989959994,
4.191738036486,
1.1892765091950004
],
[
1.307924213453,
0.23084185924800002,
8.101466898435
],
[
4.850264713453,
6.979361140751999,
0.4103281015650007
],
[
4.850264713453,
3.3742596407520002,
3.8455693984350003
],
[
1.3079242134529998,
3.835943359248,
4.666225601565
],
[
6.203651324882999,
0.814861092045,
7.15668318882
],
[
2.6613108248829995,
6.395341907955,
1.3551118111800005
],
[
2.661310824883,
2.7902404079550003,
2.90078568882
],
[
6.203651324882999,
4.419962592045,
5.61100931118
],
[
2.9054135087379995,
6.589281948249,
5.29649848593
],
[
6.447754008737999,
0.620921051751,
3.2152965140700003
],
[
6.447754008737999,
4.226022551751,
1.0406009859300005
],
[
2.905413508738,
2.984180448249,
7.47119401407
]
] |
[
[
7.084681,
0,
4.3381159548150344e-16
],
[
-4.414976012576322e-16,
7.210203,
4.414976012576322e-16
],
[
0,
0,
8.511795
]
] |
[
29,
29,
29,
29,
80,
80,
80,
80,
16,
16,
16,
16,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.424905
| 0.4529
| 0.020995
| 33
| 33
|
[
"Cu",
"Hg",
"I",
"S"
] |
mp-777801
|
mp-777801
|
LiFeF4
|
# generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94635500
_cell_length_b 6.09077653
_cell_length_c 6.21172077
_cell_angle_alpha 119.33664500
_cell_angle_beta 109.11647554
_cell_angle_gamma 89.75315082
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li2 Fe2 F8'
_cell_volume 151.35022128
_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 1 0.50276900 0.99617700 0.99880000 1
Li Li1 1 0.99751600 0.49895100 0.99697100 1
Fe Fe2 1 0.24917600 0.16016600 0.49982600 1
Fe Fe3 1 0.75105000 0.82918000 0.50114200 1
F F4 1 0.33363700 0.79048600 0.29149600 1
F F5 1 0.31292800 0.21280500 0.24760100 1
F F6 1 0.83229600 0.99069000 0.29109400 1
F F7 1 0.81558700 0.52521700 0.24764000 1
F F8 1 0.69095800 0.76920400 0.75077400 1
F F9 1 0.66581700 0.19648100 0.71214900 1
F F10 1 0.18695100 0.46782300 0.75014000 1
F F11 1 0.16706300 0.00233700 0.71087100 1
|
# generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83021166
_cell_length_b 6.09077653
_cell_length_c 4.94635500
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.91579704
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li4 Fe4 F16'
_cell_volume 302.70394163
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.50000000 1.0
Li Li1 1 0.75000000 0.75000000 0.00000000 1.0
Li Li2 1 0.25000000 0.75000000 0.50000000 1.0
Li Li3 1 0.25000000 0.25000000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.65946600 0.75000000 1.0
Fe Fe5 1 0.00000000 0.34053400 0.25000000 1.0
Fe Fe6 1 0.50000000 0.15946600 0.75000000 1.0
Fe Fe7 1 0.50000000 0.84053400 0.25000000 1.0
F F8 1 0.10503900 0.39395100 0.66650550 1.0
F F9 1 0.12698650 0.83821750 0.68721450 1.0
F F10 1 0.10503900 0.60604900 0.16650550 1.0
F F11 1 0.12698650 0.16178250 0.18721450 1.0
F F12 1 0.87301350 0.16178250 0.31278550 1.0
F F13 1 0.89496100 0.60604900 0.33349450 1.0
F F14 1 0.87301350 0.83821750 0.81278550 1.0
F F15 1 0.89496100 0.39395100 0.83349450 1.0
F F16 1 0.60503900 0.89395100 0.66650550 1.0
F F17 1 0.62698650 0.33821750 0.68721450 1.0
F F18 1 0.60503900 0.10604900 0.16650550 1.0
F F19 1 0.62698650 0.66178250 0.18721450 1.0
F F20 1 0.37301350 0.66178250 0.31278550 1.0
F F21 1 0.39496100 0.10604900 0.33349450 1.0
F F22 1 0.37301350 0.33821750 0.81278550 1.0
F F23 1 0.39496100 0.89395100 0.83349450 1.0
|
[
[
2.3200044527176638,
0.0199308162758911,
7.02112946154211
],
[
-0.49271229455201315,
2.6121672938055496,
7.692117436431395
],
[
2.663722232204011,
4.378387956119839,
6.827186045103827
],
[
0.9915538546600315,
0.8905524552047083,
4.025969904779144
],
[
2.9034231748713286,
1.0922796341163754,
3.515333776670044
],
[
2.4187545023831296,
4.103959957703257,
5.000083326821294
],
[
0.7744084565309731,
0.04853672496168991,
2.107637094849817
],
[
0.38398629583631666,
2.475232211330389,
3.2538048400253343
],
[
1.212031335531358,
1.2032311465368568,
5.852931327707876
],
[
0.7530663834018467,
4.189063448387964,
7.362800708214227
],
[
3.264202583994792,
2.7744499119159127,
7.564779658415353
],
[
2.8886246720047035,
5.201213172444064,
8.742131846589025
]
] |
[
[
4.673587169250412,
0,
1.6198798589534071
],
[
-1.0065312675615186,
5.213396880954855,
2.984115699410804
],
[
0,
0,
6.21172077
]
] |
[
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.775442
| 3.8624
| 0.055782
| 15
| 15
|
[
"Li",
"Fe",
"F"
] |
mp-21007
|
mp-21007
|
SmSnPt
|
# generated using pymatgen
data_SmSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59803137
_cell_length_b 7.59803137
_cell_length_c 4.10880000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999449
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSnPt
_chemical_formula_sum 'Sm3 Sn3 Pt3'
_cell_volume 205.42241099
_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
Sm Sm0 1 0.40808200 0.40808200 0.00000000 1
Sm Sm1 1 0.59191800 0.00000000 0.00000000 1
Sm Sm2 1 0.00000000 0.59191800 0.00000000 1
Sn Sn3 1 0.00000000 0.25561600 0.50000000 1
Sn Sn4 1 0.74438400 0.74438400 0.50000000 1
Sn Sn5 1 0.25561600 0.00000000 0.50000000 1
Pt Pt6 1 0.33333300 0.66666700 0.50000000 1
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1
Pt Pt8 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_SmSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59803137
_cell_length_b 7.59803137
_cell_length_c 4.10880000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSnPt
_chemical_formula_sum 'Sm3 Sn3 Pt3'
_cell_volume 205.42239974
_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
Sm Sm0 1 0.40808200 0.40808200 0.00000000 1.0
Sm Sm1 1 0.59191800 0.00000000 0.00000000 1.0
Sm Sm2 1 0.00000000 0.59191800 0.00000000 1.0
Sn Sn3 1 0.00000000 0.25561600 0.50000000 1.0
Sn Sn4 1 0.74438400 0.74438400 0.50000000 1.0
Sn Sn5 1 0.25561600 0.00000000 0.50000000 1.0
Pt Pt6 1 0.33333333 0.66666667 0.50000000 1.0
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
1.4911788297585712e-15,
3.8948728546428084,
-2.2487061407945554
],
[
1.0280532763077612e-15,
2.6852156958706224,
1.550309660535315
],
[
2.5192321060663314e-15,
6.580088550513429,
0.698395214676083
],
[
2.0544000000000024,
6.580088550513429,
-1.8568379311176577
],
[
2.0544000000000002,
1.681975914928041,
-0.9710893550886118
],
[
2.0544000000000016,
4.898112635585389,
2.8279260206231127
],
[
2.0544000000000016,
4.386725700342286,
-4.218610524538245e-7
],
[
0,
0,
0
],
[
2.0544000000000007,
2.193362850171144,
3.7990154740694733
]
] |
[
[
4.1088,
0,
2.5159143841683224e-16
],
[
2.519232106066332e-15,
6.5800885505134294,
-3.799016317791579
],
[
0,
0,
7.59803137
]
] |
[
62,
62,
62,
50,
50,
50,
78,
78,
78
] |
[
1,
1,
1
] | -1.067
| 0
| 0
| 189
| 189
|
[
"Sm",
"Sn",
"Pt"
] |
mp-19117
|
mp-19117
|
Li4MoO5
|
# generated using pymatgen
data_Li4MoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13460210
_cell_length_b 5.18051687
_cell_length_c 7.81392823
_cell_angle_alpha 108.43907856
_cell_angle_beta 101.82195630
_cell_angle_gamma 101.38362981
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MoO5
_chemical_formula_sum 'Li8 Mo2 O10'
_cell_volume 185.14337893
_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 1 0.42261900 0.80613300 0.29797100 1
Li Li1 1 0.57738100 0.19386700 0.70202900 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Li Li3 1 0.50000000 0.00000000 0.00000000 1
Li Li4 1 0.21745300 0.40246600 0.90237600 1
Li Li5 1 0.78254700 0.59753400 0.09762400 1
Li Li6 1 0.30623400 0.61391400 0.60999300 1
Li Li7 1 0.69376600 0.38608600 0.39000700 1
Mo Mo8 1 0.89286400 0.77910200 0.78271500 1
Mo Mo9 1 0.10713600 0.22089800 0.21728500 1
O O10 1 0.57436100 0.60882200 0.84495300 1
O O11 1 0.42563900 0.39117800 0.15504700 1
O O12 1 0.05061600 0.56842900 0.33577000 1
O O13 1 0.94938400 0.43157100 0.66423000 1
O O14 1 0.13228800 0.82379000 0.04204100 1
O O15 1 0.86771200 0.17621000 0.95795900 1
O O16 1 0.22252900 0.98910600 0.75109600 1
O O17 1 0.77747100 0.01089400 0.24890400 1
O O18 1 0.33263700 0.18792400 0.42724800 1
O O19 1 0.66736300 0.81207600 0.57275200 1
|
# generated using pymatgen
data_Li4MoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13460210
_cell_length_b 5.18051687
_cell_length_c 7.85570154
_cell_angle_alpha 102.46461281
_cell_angle_beta 108.64301014
_cell_angle_gamma 101.38362981
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MoO5
_chemical_formula_sum 'Li8 Mo2 O10'
_cell_volume 185.14337885
_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 1 0.87535200 0.49183800 0.29797100 1.0
Li Li1 1 0.12464800 0.50816200 0.70202900 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Li Li4 1 0.68492300 0.49991000 0.90237600 1.0
Li Li5 1 0.31507700 0.50009000 0.09762400 1.0
Li Li6 1 0.30375900 0.99607900 0.60999300 1.0
Li Li7 1 0.69624100 0.00392100 0.39000700 1.0
Mo Mo8 1 0.88985100 0.00361300 0.78271500 1.0
Mo Mo9 1 0.11014900 0.99638700 0.21728500 1.0
O O10 1 0.27059200 0.23613100 0.84495300 1.0
O O11 1 0.72940800 0.76386900 0.15504700 1.0
O O12 1 0.28515400 0.76734100 0.33577000 1.0
O O13 1 0.71484600 0.23265900 0.66423000 1.0
O O14 1 0.90975300 0.21825100 0.04204100 1.0
O O15 1 0.09024700 0.78174900 0.95795900 1.0
O O16 1 0.52856700 0.76199000 0.75109600 1.0
O O17 1 0.47143300 0.23801000 0.24890400 1.0
O O18 1 0.09461100 0.23932400 0.42724800 1.0
O O19 1 0.90538900 0.76067600 0.57275200 1.0
|
[
[
1.005324886064292,
3.8005776884525724,
0.5628462277539608
],
[
2.632720020046299,
0.9140012810879035,
4.560572664325955
],
[
0,
0,
3.906964115
],
[
2.5128459042347306,
0,
-0.525965914201519
],
[
0.5343710626223447,
1.8974577395550771,
6.162883832647466
],
[
3.103673843488246,
2.817121229985399,
-1.0394649405675513
],
[
0.6871418448600934,
2.8943460335064715,
3.438358558085566
],
[
2.9509030612504974,
1.8202329360340042,
1.6850603339943493
],
[
3.4061408139556764,
3.6731379043269237,
3.9002277596894497
],
[
0.23190409215491437,
1.0414410652135522,
1.2231911323904654
],
[
2.041731410416396,
2.8703393973935714,
5.000611446330605
],
[
1.596313495694195,
1.8442395721469045,
0.12280744574930985
],
[
-0.53439832448346,
2.679903409076923,
1.6390231252033864
],
[
4.172443230594051,
2.0346755604635525,
3.4843957668765286
],
[
-0.47829092373540594,
3.883823009317749,
-1.1604963675633992
],
[
4.1163358298459976,
0.8307559602227272,
6.283915259643314
],
[
-0.2541677045576721,
4.663218346246302,
4.014198053869012
],
[
3.8922126106682633,
0.05136062329417394,
1.109220838210903
],
[
1.410958889614968,
0.8859825382719244,
2.6806457209080574
],
[
2.227086016495623,
3.8285964312685516,
2.442773171171858
]
] |
[
[
5.025691808469461,
0,
-1.051931828403038
],
[
-1.3876469023588704,
4.714578969540476,
-1.6385775095170472
],
[
0,
0,
7.81392823
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.261948
| 2.8472
| 0
| 2
| 2
|
[
"Li",
"Mo",
"O"
] |
mp-1184251
|
mp-1184251
|
ErTmZn2
|
# generated using pymatgen
data_ErTmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00457229
_cell_length_b 5.00457229
_cell_length_c 5.00457229
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTmZn2
_chemical_formula_sum 'Er1 Tm1 Zn2'
_cell_volume 88.63105151
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ErTmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07753401
_cell_length_b 7.07753401
_cell_length_c 7.07753401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTmZn2
_chemical_formula_sum 'Er4 Tm4 Zn8'
_cell_volume 354.52420700
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
Er Er2 1 0.50000000 0.50000000 0.50000000 1.0
Er Er3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.889391158810441,
2.0431080818953196,
5.004572289999998
],
[
0,
0,
0
],
[
4.334086738215662,
3.0646621228429796,
7.506858434999998
],
[
1.444695579405221,
1.0215540409476607,
2.5022861450000002
]
] |
[
[
4.334086738215663,
0,
2.5022861449999994
],
[
1.4446955794052196,
4.086216163790639,
2.502286145
],
[
0,
0,
5.004572289999999
]
] |
[
68,
69,
30,
30
] |
[
1,
1,
1
] | -0.355097
| 0
| 0.000842
| 225
| 225
|
[
"Er",
"Tm",
"Zn"
] |
mp-1094322
|
mp-1094322
|
MgTi5
|
# generated using pymatgen
data_MgTi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95874583
_cell_length_b 2.95874583
_cell_length_c 14.32339500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999614
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi5
_chemical_formula_sum 'Mg1 Ti5'
_cell_volume 108.59052536
_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 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.33333300 0.66666700 0.82059800 1
Ti Ti2 1 0.00000000 0.00000000 0.66374800 1
Ti Ti3 1 0.33333300 0.66666700 0.50000000 1
Ti Ti4 1 0.00000000 0.00000000 0.33625200 1
Ti Ti5 1 0.33333300 0.66666700 0.17940200 1
|
# generated using pymatgen
data_MgTi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95874583
_cell_length_b 2.95874583
_cell_length_c 14.32339500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi5
_chemical_formula_sum 'Mg1 Ti5'
_cell_volume 108.59052133
_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 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.33333333 0.66666667 0.82059800 1.0
Ti Ti2 1 0.00000000 0.00000000 0.66374800 1.0
Ti Ti3 1 0.33333333 0.66666667 0.50000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.33625200 1.0
Ti Ti5 1 0.33333333 0.66666667 0.17940200 1.0
|
[
[
0,
0,
0
],
[
1.4793730013123547,
0.8541163340962703,
2.5696457097899983
],
[
0,
0,
4.816270215539999
],
[
1.4793730013123547,
0.8541163340962703,
7.161697500000001
],
[
0,
0,
9.50712478446
],
[
1.4793730013123547,
0.8541163340962703,
11.75374929021
]
] |
[
[
2.9587460026247085,
0,
8.381445283065379e-16
],
[
-1.4793730013123536,
2.5623490022888116,
1.8117093051000392e-16
],
[
0,
0,
14.323395
]
] |
[
12,
22,
22,
22,
22,
22
] |
[
1,
1,
1
] | 0.06162
| 0
| 0.065039
| 187
| 187
|
[
"Mg",
"Ti"
] |
mp-674514
|
mp-674514
|
In5CuS8
|
# generated using pymatgen
data_In5CuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53400921
_cell_length_b 7.53400921
_cell_length_c 7.53400921
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5CuS8
_chemical_formula_sum 'In5 Cu1 S8'
_cell_volume 302.38722675
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.61852900 0.14441300 0.61852900 1
In In1 1 0.61852900 0.61852900 0.14441300 1
In In2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.14441300 0.61852900 0.61852900 1
In In4 1 0.61852900 0.61852900 0.61852900 1
Cu Cu5 1 0.25000000 0.25000000 0.25000000 1
S S6 1 0.86569200 0.40292500 0.86569200 1
S S7 1 0.37617600 0.87147200 0.37617600 1
S S8 1 0.37617600 0.37617600 0.87147200 1
S S9 1 0.86569200 0.86569200 0.40292500 1
S S10 1 0.87147200 0.37617600 0.37617600 1
S S11 1 0.40292500 0.86569200 0.86569200 1
S S12 1 0.37617600 0.37617600 0.37617600 1
S S13 1 0.86569200 0.86569200 0.86569200 1
|
# generated using pymatgen
data_In5CuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65469800
_cell_length_b 10.65469800
_cell_length_c 10.65469800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5CuS8
_chemical_formula_sum 'In20 Cu4 S32'
_cell_volume 1209.54890830
_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
In In0 1 0.88147100 0.88147100 0.38147100 1.0
In In1 1 0.61852900 0.11852900 0.88147100 1.0
In In2 1 0.00000000 0.00000000 0.00000000 1.0
In In3 1 0.88147100 0.11852900 0.61852900 1.0
In In4 1 0.61852900 0.88147100 0.11852900 1.0
In In5 1 0.88147100 0.38147100 0.88147100 1.0
In In6 1 0.61852900 0.61852900 0.38147100 1.0
In In7 1 0.00000000 0.50000000 0.50000000 1.0
In In8 1 0.88147100 0.61852900 0.11852900 1.0
In In9 1 0.61852900 0.38147100 0.61852900 1.0
In In10 1 0.38147100 0.88147100 0.88147100 1.0
In In11 1 0.11852900 0.11852900 0.38147100 1.0
In In12 1 0.50000000 0.00000000 0.50000000 1.0
In In13 1 0.38147100 0.11852900 0.11852900 1.0
In In14 1 0.11852900 0.88147100 0.61852900 1.0
In In15 1 0.38147100 0.38147100 0.38147100 1.0
In In16 1 0.11852900 0.61852900 0.88147100 1.0
In In17 1 0.50000000 0.50000000 0.00000000 1.0
In In18 1 0.38147100 0.61852900 0.61852900 1.0
In In19 1 0.11852900 0.38147100 0.11852900 1.0
Cu Cu20 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu21 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu22 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu23 1 0.25000000 0.75000000 0.25000000 1.0
S S24 1 0.63430833 0.63430833 0.13430833 1.0
S S25 1 0.62382400 0.12382400 0.12382400 1.0
S S26 1 0.87617600 0.87617600 0.62382400 1.0
S S27 1 0.86569167 0.86569167 0.13430833 1.0
S S28 1 0.62382400 0.87617600 0.87617600 1.0
S S29 1 0.63430833 0.86569167 0.36569167 1.0
S S30 1 0.87617600 0.12382400 0.37617600 1.0
S S31 1 0.86569167 0.63430833 0.36569167 1.0
S S32 1 0.63430833 0.13430833 0.63430833 1.0
S S33 1 0.62382400 0.62382400 0.62382400 1.0
S S34 1 0.87617600 0.37617600 0.12382400 1.0
S S35 1 0.86569167 0.36569167 0.63430833 1.0
S S36 1 0.62382400 0.37617600 0.37617600 1.0
S S37 1 0.63430833 0.36569167 0.86569167 1.0
S S38 1 0.87617600 0.62382400 0.87617600 1.0
S S39 1 0.86569167 0.13430833 0.86569167 1.0
S S40 1 0.13430833 0.63430833 0.63430833 1.0
S S41 1 0.12382400 0.12382400 0.62382400 1.0
S S42 1 0.37617600 0.87617600 0.12382400 1.0
S S43 1 0.36569167 0.86569167 0.63430833 1.0
S S44 1 0.12382400 0.87617600 0.37617600 1.0
S S45 1 0.13430833 0.86569167 0.86569167 1.0
S S46 1 0.37617600 0.12382400 0.87617600 1.0
S S47 1 0.36569167 0.63430833 0.86569167 1.0
S S48 1 0.13430833 0.13430833 0.13430833 1.0
S S49 1 0.12382400 0.62382400 0.12382400 1.0
S S50 1 0.37617600 0.37617600 0.62382400 1.0
S S51 1 0.36569167 0.36569167 0.13430833 1.0
S S52 1 0.12382400 0.37617600 0.87617600 1.0
S S53 1 0.13430833 0.36569167 0.36569167 1.0
S S54 1 0.37617600 0.62382400 0.37617600 1.0
S S55 1 0.36569167 0.13430833 0.36569167 1.0
|
[
[
3.318616307083846,
2.346616094895244,
5.7480120546958196
],
[
4.349762245470619,
5.26313723660026,
7.534009210000001
],
[
0,
0,
0
],
[
3.318616307083846,
2.346616094895244,
9.32000636530418
],
[
6.412054122244169,
2.346616094895244,
7.53400921
],
[
6.52464336820593,
4.613619570482248,
11.301013815
],
[
1.1684222599727039,
0.8261946896964389,
2.0237591849579646
],
[
5.426972166036928,
3.837448819915357,
9.399791522838079
],
[
4.349762245470621,
0.7906390615399224,
7.53400921
],
[
2.174885472497554,
3.6729025400609165,
3.767004604999998
],
[
5.426972166036928,
3.837448819915356,
5.66822689716192
],
[
1.1684222599727039,
0.8261946896964389,
5.510250025042034
],
[
2.1953424043380023,
3.837448819915357,
7.53400921
],
[
4.1878118975472605,
0.8261946896964389,
3.7670046049999995
]
] |
[
[
6.524643368205931,
0,
3.7670046049999995
],
[
2.174881122735308,
6.151492760642998,
3.7670046050000003
],
[
0,
0,
7.534009209999999
]
] |
[
49,
49,
49,
49,
49,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.794924
| 0.1642
| 0.009971
| 216
| 216
|
[
"Cu",
"In",
"S"
] |
mp-2898
|
mp-2898
|
Ca(AuO2)2
|
# generated using pymatgen
data_Ca(AuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69014664
_cell_length_b 6.69014664
_cell_length_c 6.69014664
_cell_angle_alpha 125.70676334
_cell_angle_beta 125.70676334
_cell_angle_gamma 80.37063082
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(AuO2)2
_chemical_formula_sum 'Ca2 Au4 O8'
_cell_volume 190.49360425
_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 1 0.75000000 0.25000000 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.37500000 0.62500000 0.75000000 1
Au Au3 1 0.37500000 0.12500000 0.75000000 1
Au Au4 1 0.87500000 0.62500000 0.25000000 1
Au Au5 1 0.37500000 0.62500000 0.25000000 1
O O6 1 0.04206500 0.40570600 0.04581100 1
O O7 1 0.74625500 0.29206500 0.13635900 1
O O8 1 0.15570600 0.60989500 0.86364100 1
O O9 1 0.35989500 0.99625500 0.95418900 1
O O10 1 0.70793500 0.84429400 0.45418900 1
O O11 1 0.00374500 0.95793500 0.36364100 1
O O12 1 0.39010500 0.25374500 0.54581100 1
O O13 1 0.59429400 0.64010500 0.63635900 1
|
# generated using pymatgen
data_Ca(AuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10501400
_cell_length_b 6.10501400
_cell_length_c 10.22202800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(AuO2)2
_chemical_formula_sum 'Ca4 Au8 O16'
_cell_volume 380.98720833
_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 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.25000000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.75000000 1.0
Au Au4 1 0.25000000 0.00000000 0.37500000 1.0
Au Au5 1 0.00000000 0.75000000 0.62500000 1.0
Au Au6 1 0.75000000 0.00000000 0.37500000 1.0
Au Au7 1 0.00000000 0.25000000 0.62500000 1.0
Au Au8 1 0.75000000 0.50000000 0.87500000 1.0
Au Au9 1 0.50000000 0.25000000 0.12500000 1.0
Au Au10 1 0.25000000 0.50000000 0.87500000 1.0
Au Au11 1 0.50000000 0.75000000 0.12500000 1.0
O O12 1 0.84108500 0.29527400 0.45098000 1.0
O O13 1 0.29527400 0.65891500 0.70098000 1.0
O O14 1 0.70472600 0.34108500 0.70098000 1.0
O O15 1 0.15891500 0.70472600 0.45098000 1.0
O O16 1 0.65891500 0.70472600 0.29902000 1.0
O O17 1 0.70472600 0.84108500 0.54902000 1.0
O O18 1 0.34108500 0.29527400 0.29902000 1.0
O O19 1 0.29527400 0.15891500 0.54902000 1.0
O O20 1 0.34108500 0.79527400 0.95098000 1.0
O O21 1 0.79527400 0.15891500 0.20098000 1.0
O O22 1 0.20472600 0.84108500 0.20098000 1.0
O O23 1 0.65891500 0.20472600 0.95098000 1.0
O O24 1 0.15891500 0.20472600 0.79902000 1.0
O O25 1 0.20472600 0.34108500 0.04902000 1.0
O O26 1 0.84108500 0.79527400 0.79902000 1.0
O O27 1 0.79527400 0.65891500 0.04902000 1.0
|
[
[
3.7173006653899403,
1.3103438501598985,
0.5595442474401691
],
[
0,
0,
0
],
[
1.1445061550043303,
3.2758596253997463,
-1.1129924125474553
],
[
1.1445061550043303,
3.2758596253997463,
2.232080907452544
],
[
3.8607546578278376,
3.2758596253997463,
-2.505756948831495
],
[
1.8586503326949702,
0.6551719250799491,
3.6248454437200843
],
[
-1.1944200006594798,
5.221741208388798,
-0.2030964176525397
],
[
3.1829206981554905,
3.196693891348486,
2.2566533162888915
],
[
0.4287193402468405,
1.5308223063878026,
4.786965525071155
],
[
1.3756633543390144,
2.126457448291887,
0.5565741900872341
],
[
3.4834323106681406,
1.3299780424106944,
-2.022888407442371
],
[
-0.8939083881468306,
3.3550253594510067,
2.2075084986161975
],
[
0.9133489556696462,
4.425261802507605,
-2.782559015182144
],
[
1.8602929697618202,
5.02089694441169,
-0.32280371016606635
]
] |
[
[
5.432497005647014,
0,
-2.7855290725680804
],
[
-1.4282883553812797,
5.241375400639594,
-2.7855290725350796
],
[
0,
0,
6.690146639999999
]
] |
[
20,
20,
79,
79,
79,
79,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.466216
| 1.6124
| 0
| 88
| 88
|
[
"Au",
"Ca",
"O"
] |
mp-1104501
|
mp-1104501
|
K3YbV2O8
|
# generated using pymatgen
data_K3YbV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00707908
_cell_length_b 6.00898926
_cell_length_c 7.79382306
_cell_angle_alpha 89.98795825
_cell_angle_beta 90.00213073
_cell_angle_gamma 120.03519368
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3YbV2O8
_chemical_formula_sum 'K3 Yb1 V2 O8'
_cell_volume 243.55206389
_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 0.66665800 0.33330000 0.30866700 1
K K1 1 0.33334200 0.66670000 0.69133300 1
K K2 1 0.00000000 0.00000000 0.00000000 1
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.66648400 0.33335500 0.75617300 1
V V5 1 0.33351600 0.66664500 0.24382700 1
O O6 1 0.66645800 0.33338600 0.97726300 1
O O7 1 0.33354200 0.66661400 0.02273700 1
O O8 1 0.82457900 0.64922900 0.67950700 1
O O9 1 0.35064200 0.17535700 0.67940800 1
O O10 1 0.82448400 0.17527400 0.67953900 1
O O11 1 0.17542100 0.35077100 0.32049300 1
O O12 1 0.64935800 0.82464300 0.32059200 1
O O13 1 0.17551600 0.82472600 0.32046100 1
|
# generated using pymatgen
data_K3YbV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00803417
_cell_length_b 6.00803417
_cell_length_c 7.79382306
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3YbV2O8
_chemical_formula_sum 'K3 Yb1 V2 O8'
_cell_volume 243.63852503
_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 0.66666667 0.33333333 0.30866700 1.0
K K1 1 0.33333333 0.66666667 0.69133300 1.0
K K2 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.66666667 0.33333333 0.75617300 1.0
V V5 1 0.33333333 0.66666667 0.24382700 1.0
O O6 1 0.66666667 0.33333333 0.97726300 1.0
O O7 1 0.33333333 0.66666667 0.02273700 1.0
O O8 1 0.82461450 0.64922900 0.67950700 1.0
O O9 1 0.35077100 0.17538550 0.67950700 1.0
O O10 1 0.82461450 0.17538550 0.67950700 1.0
O O11 1 0.17538550 0.35077100 0.32049300 1.0
O O12 1 0.64922900 0.82461450 0.32049300 1.0
O O13 1 0.17538550 0.82461450 0.32049300 1.0
|
[
[
0.0012740453765086959,
3.4693547951157204,
2.4061914128412787
],
[
3.0030560412651166,
1.7346773975578602,
5.388894545517095
],
[
0,
0,
0
],
[
0,
0,
3.8969115299999997
],
[
0.0007259525908821594,
3.4703053983295815,
5.893974035936052
],
[
3.0036041340507436,
1.7337267943439985,
1.9011119224223212
],
[
0.000806167435399199,
3.470714782195405,
7.617110448592312
],
[
3.0036821472574573,
1.7335914895069886,
0.17797557627870897
],
[
1.4241461126334736,
4.291505147688267,
5.29681642405501
],
[
-1.42157353072542,
4.291843409780792,
5.295552257506304
],
[
-0.00005620183605724351,
1.8255224528679654,
5.296467290623802
],
[
1.580183974008153,
0.9125270449853125,
2.498269534303364
],
[
4.425903617367047,
0.9121887828927887,
2.499533700852071
],
[
3.004386288477683,
3.3785097398056148,
2.4986186677345725
]
] |
[
[
6.004838037153726,
0,
0.001039505575974058
],
[
-3.000507950512099,
5.20403219267358,
0.0002233927824006584
],
[
0,
0,
7.79382306
]
] |
[
19,
19,
19,
70,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.505986
| 0
| 0
| 164
| 164
|
[
"K",
"O",
"V",
"Yb"
] |
mp-29538
|
mp-29538
|
BaGdCl5
|
# generated using pymatgen
data_BaGdCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12929801
_cell_length_b 10.12929801
_cell_length_c 6.93225315
_cell_angle_alpha 89.10018262
_cell_angle_beta 89.10018262
_cell_angle_gamma 148.05071930
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGdCl5
_chemical_formula_sum 'Ba2 Gd2 Cl10'
_cell_volume 375.76711488
_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 1 0.32776800 0.67223200 0.75000000 1
Ba Ba1 1 0.67223200 0.32776800 0.25000000 1
Gd Gd2 1 0.07656900 0.92343100 0.75000000 1
Gd Gd3 1 0.92343100 0.07656900 0.25000000 1
Cl Cl4 1 0.62675900 0.37324100 0.75000000 1
Cl Cl5 1 0.37324100 0.62675900 0.25000000 1
Cl Cl6 1 0.79065400 0.72597300 0.09671400 1
Cl Cl7 1 0.27402700 0.20934600 0.40328600 1
Cl Cl8 1 0.80478200 0.18080800 0.99888400 1
Cl Cl9 1 0.81919200 0.19521800 0.50111600 1
Cl Cl10 1 0.19521800 0.81919200 0.00111600 1
Cl Cl11 1 0.18080800 0.80478200 0.49888400 1
Cl Cl12 1 0.72597300 0.79065400 0.59671400 1
Cl Cl13 1 0.20934600 0.27402700 0.90328600 1
|
# generated using pymatgen
data_BaGdCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57540600
_cell_length_b 19.47628200
_cell_length_c 6.93225315
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.27118672
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGdCl5
_chemical_formula_sum 'Ba4 Gd4 Cl20'
_cell_volume 751.53423036
_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 1 0.50000000 0.17223200 0.75000000 1.0
Ba Ba1 1 0.00000000 0.32776800 0.25000000 1.0
Ba Ba2 1 0.00000000 0.67223200 0.75000000 1.0
Ba Ba3 1 0.50000000 0.82776800 0.25000000 1.0
Gd Gd4 1 0.50000000 0.42343100 0.75000000 1.0
Gd Gd5 1 0.00000000 0.07656900 0.25000000 1.0
Gd Gd6 1 0.00000000 0.92343100 0.75000000 1.0
Gd Gd7 1 0.50000000 0.57656900 0.25000000 1.0
Cl Cl8 1 0.00000000 0.37324100 0.75000000 1.0
Cl Cl9 1 0.50000000 0.12675900 0.25000000 1.0
Cl Cl10 1 0.74168650 0.46765950 0.09671400 1.0
Cl Cl11 1 0.25831350 0.46765950 0.40328600 1.0
Cl Cl12 1 0.00720500 0.18801300 0.99888400 1.0
Cl Cl13 1 0.99279500 0.18801300 0.50111600 1.0
Cl Cl14 1 0.49279500 0.31198700 0.00111600 1.0
Cl Cl15 1 0.50720500 0.31198700 0.49888400 1.0
Cl Cl16 1 0.24168650 0.03234050 0.59671400 1.0
Cl Cl17 1 0.75831350 0.03234050 0.90328600 1.0
Cl Cl18 1 0.50000000 0.87324100 0.75000000 1.0
Cl Cl19 1 0.00000000 0.62675900 0.25000000 1.0
Cl Cl20 1 0.24168650 0.96765950 0.09671400 1.0
Cl Cl21 1 0.75831350 0.96765950 0.40328600 1.0
Cl Cl22 1 0.50720500 0.68801300 0.99888400 1.0
Cl Cl23 1 0.49279500 0.68801300 0.50111600 1.0
Cl Cl24 1 0.99279500 0.81198700 0.00111600 1.0
Cl Cl25 1 0.00720500 0.81198700 0.49888400 1.0
Cl Cl26 1 0.74168650 0.53234050 0.59671400 1.0
Cl Cl27 1 0.25831350 0.53234050 0.90328600 1.0
|
[
[
3.888452807001399,
5.190718502970807,
7.753253059905003
],
[
1.851943682510639,
1.7302395009902687,
4.019327843101913
],
[
5.234905546698401,
5.190718502970807,
3.049758236741893
],
[
0.5054909428136373,
1.7302395009902687,
8.722822666265024
],
[
2.2858299816925944,
5.190718502970807,
3.222315794463546
],
[
3.4545665078194427,
1.7302395009902687,
8.550265108543371
],
[
3.9280703263996286,
0.6693535323950914,
1.7796478506240394
],
[
1.2754829882100085,
2.7911254695854457,
1.0203011046252646
],
[
1.3490178485396032,
6.9132342148286545,
6.706597139544706
],
[
1.236959464288886,
3.4682027911129585,
6.674518584310127
],
[
4.391378640972435,
0.007723789132420561,
5.065983763462211
],
[
4.503437025223152,
3.4527552128481167,
5.098062318696789
],
[
4.4649135013020285,
4.129832534375629,
10.752279798381652
],
[
1.8123261631124088,
6.251604471565984,
9.992933052382876
]
] |
[
[
5.360103900481299,
0,
1.5344178856797586
],
[
0.3802925890307387,
6.920958003961076,
0.10886500732715672
],
[
0,
0,
10.129298010000001
]
] |
[
56,
56,
64,
64,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.813935
| 1.9502
| 0.009633
| 15
| 15
|
[
"Ba",
"Cl",
"Gd"
] |
mp-1078810
|
mp-1078810
|
Sc2SnAu2
|
# generated using pymatgen
data_Sc2SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75400700
_cell_length_b 7.75400700
_cell_length_c 3.47308300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2SnAu2
_chemical_formula_sum 'Sc4 Sn2 Au4'
_cell_volume 208.81781143
_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
Sc Sc0 1 0.16767600 0.33232400 0.00000000 1
Sc Sc1 1 0.83232400 0.66767600 0.00000000 1
Sc Sc2 1 0.66767600 0.16767600 0.00000000 1
Sc Sc3 1 0.33232400 0.83232400 0.00000000 1
Sn Sn4 1 0.00000000 0.00000000 0.50000000 1
Sn Sn5 1 0.50000000 0.50000000 0.50000000 1
Au Au6 1 0.37102100 0.12897900 0.50000000 1
Au Au7 1 0.62897900 0.87102100 0.50000000 1
Au Au8 1 0.87102100 0.37102100 0.50000000 1
Au Au9 1 0.12897900 0.62897900 0.50000000 1
|
# generated using pymatgen
data_Sc2SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75400700
_cell_length_b 7.75400700
_cell_length_c 3.47308300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2SnAu2
_chemical_formula_sum 'Sc4 Sn2 Au4'
_cell_volume 208.81781143
_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
Sc Sc0 1 0.33232400 0.16767600 0.00000000 1.0
Sc Sc1 1 0.66767600 0.83232400 0.00000000 1.0
Sc Sc2 1 0.16767600 0.66767600 0.00000000 1.0
Sc Sc3 1 0.83232400 0.33232400 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn5 1 0.50000000 0.50000000 0.50000000 1.0
Au Au6 1 0.12897900 0.37102100 0.50000000 1.0
Au Au7 1 0.87102100 0.62897900 0.50000000 1.0
Au Au8 1 0.37102100 0.87102100 0.50000000 1.0
Au Au9 1 0.62897900 0.12897900 0.50000000 1.0
|
[
[
-7.961189286455532e-17,
1.300160877732,
2.5768426222679994
],
[
-3.951840997912531e-16,
6.453846122268,
5.177164377732
],
[
-3.1700988919245953e-16,
5.177164377731999,
1.3001608777320002
],
[
-1.5778610346334883e-16,
2.5768426222679994,
6.453846122268
],
[
1.7365415,
0,
1.0633249947807718e-16
],
[
1.7365414999999997,
3.8770034999999994,
3.8770035
],
[
1.7365414999999997,
2.8768994311469993,
1.0001040688530003
],
[
1.7365414999999997,
4.877107568852999,
6.7539029311470005
],
[
1.7365414999999995,
6.7539029311470005,
2.8768994311469998
],
[
1.7365415,
1.000104068853,
4.877107568852999
]
] |
[
[
3.473083,
0,
2.1266499895615435e-16
],
[
-4.747959926558085e-16,
7.754007,
4.747959926558085e-16
],
[
0,
0,
7.754007
]
] |
[
21,
21,
21,
21,
50,
50,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.756179
| 0
| 0.02356
| 127
| 127
|
[
"Au",
"Sc",
"Sn"
] |
mp-1102319
|
mp-1102319
|
Lu2Pt
|
# generated using pymatgen
data_Lu2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68892800
_cell_length_b 7.01589300
_cell_length_c 8.63389800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Pt
_chemical_formula_sum 'Lu8 Pt4'
_cell_volume 284.02949043
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.85501900 0.92068600 1
Lu Lu1 1 0.25000000 0.35501900 0.57931400 1
Lu Lu2 1 0.75000000 0.14498100 0.07931400 1
Lu Lu3 1 0.75000000 0.64498100 0.42068600 1
Lu Lu4 1 0.25000000 0.98851600 0.33164000 1
Lu Lu5 1 0.25000000 0.48851600 0.16836000 1
Lu Lu6 1 0.75000000 0.01148400 0.66836000 1
Lu Lu7 1 0.75000000 0.51148400 0.83164000 1
Pt Pt8 1 0.25000000 0.25795300 0.90554800 1
Pt Pt9 1 0.25000000 0.75795300 0.59445200 1
Pt Pt10 1 0.75000000 0.74204700 0.09445200 1
Pt Pt11 1 0.75000000 0.24204700 0.40554800 1
|
# generated using pymatgen
data_Lu2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68892800
_cell_length_b 7.01589300
_cell_length_c 8.63389800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Pt
_chemical_formula_sum 'Lu8 Pt4'
_cell_volume 284.02949043
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.35501900 0.42068600 1.0
Lu Lu1 1 0.25000000 0.85501900 0.07931400 1.0
Lu Lu2 1 0.75000000 0.64498100 0.57931400 1.0
Lu Lu3 1 0.75000000 0.14498100 0.92068600 1.0
Lu Lu4 1 0.25000000 0.48851600 0.83164000 1.0
Lu Lu5 1 0.25000000 0.98851600 0.66836000 1.0
Lu Lu6 1 0.75000000 0.51148400 0.16836000 1.0
Lu Lu7 1 0.75000000 0.01148400 0.33164000 1.0
Pt Pt8 1 0.25000000 0.75795300 0.40554800 1.0
Pt Pt9 1 0.25000000 0.25795300 0.09445200 1.0
Pt Pt10 1 0.75000000 0.24204700 0.59445200 1.0
Pt Pt11 1 0.75000000 0.74204700 0.90554800 1.0
|
[
[
1.1722319999999995,
5.998721816967,
7.949109014028001
],
[
1.1722319999999997,
2.490775316967,
5.001737985972
],
[
3.5166959999999996,
1.017171183033,
0.6847889859720002
],
[
3.516695999999999,
4.525117683033001,
3.632160014028001
],
[
1.1722319999999995,
6.935322484788,
2.8633459327200006
],
[
1.1722319999999997,
3.427375984788,
1.4536030672800004
],
[
3.5166959999999996,
0.080570515212,
5.77055206728
],
[
3.5166959999999996,
3.5885170152120005,
7.180294932720001
],
[
1.172232,
1.809770647029,
7.818409066104
],
[
1.1722319999999997,
5.317717147029,
5.132437933896
],
[
3.516695999999999,
5.206122352971001,
0.8154889338960005
],
[
3.5166959999999996,
1.698175852971,
3.5014600661040007
]
] |
[
[
4.688928,
0,
2.8711403333162003e-16
],
[
-4.295995452805161e-16,
7.015893,
4.295995452805161e-16
],
[
0,
0,
8.633898
]
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.016918
| 0
| 0
| 62
| 62
|
[
"Lu",
"Pt"
] |
mp-5586
|
mp-5586
|
NaErO2
|
# generated using pymatgen
data_NaErO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36751479
_cell_length_b 7.36751479
_cell_length_c 5.91776868
_cell_angle_alpha 75.97047563
_cell_angle_beta 75.97047563
_cell_angle_gamma 126.51525601
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaErO2
_chemical_formula_sum 'Na4 Er4 O8'
_cell_volume 217.49474204
_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 1 0.18018000 0.81982000 0.25000000 1
Na Na1 1 0.94429100 0.05570900 0.25000000 1
Na Na2 1 0.81982000 0.18018000 0.75000000 1
Na Na3 1 0.05570900 0.94429100 0.75000000 1
Er Er4 1 0.56713900 0.43286100 0.75000000 1
Er Er5 1 0.43286100 0.56713900 0.25000000 1
Er Er6 1 0.30670700 0.69329300 0.75000000 1
Er Er7 1 0.69329300 0.30670700 0.25000000 1
O O8 1 0.76697500 0.63989700 0.29488600 1
O O9 1 0.36010300 0.23302500 0.20511400 1
O O10 1 0.23302500 0.36010300 0.70511400 1
O O11 1 0.63989700 0.76697500 0.79488600 1
O O12 1 0.54022600 0.91640900 0.29282500 1
O O13 1 0.91640900 0.54022600 0.79282500 1
O O14 1 0.45977400 0.08359100 0.70717500 1
O O15 1 0.08359100 0.45977400 0.20717500 1
|
# generated using pymatgen
data_NaErO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63046200
_cell_length_b 13.15895400
_cell_length_c 5.91776868
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.59788680
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaErO2
_chemical_formula_sum 'Na8 Er8 O16'
_cell_volume 434.98948397
_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 1 0.50000000 0.31982000 0.75000000 1.0
Na Na1 1 0.00000000 0.05570900 0.75000000 1.0
Na Na2 1 0.00000000 0.18018000 0.25000000 1.0
Na Na3 1 0.50000000 0.44429100 0.25000000 1.0
Na Na4 1 0.00000000 0.81982000 0.75000000 1.0
Na Na5 1 0.50000000 0.55570900 0.75000000 1.0
Na Na6 1 0.50000000 0.68018000 0.25000000 1.0
Na Na7 1 0.00000000 0.94429100 0.25000000 1.0
Er Er8 1 0.00000000 0.43286100 0.25000000 1.0
Er Er9 1 0.50000000 0.06713900 0.75000000 1.0
Er Er10 1 0.50000000 0.19329300 0.25000000 1.0
Er Er11 1 0.00000000 0.30670700 0.75000000 1.0
Er Er12 1 0.50000000 0.93286100 0.25000000 1.0
Er Er13 1 0.00000000 0.56713900 0.75000000 1.0
Er Er14 1 0.00000000 0.69329300 0.25000000 1.0
Er Er15 1 0.50000000 0.80670700 0.75000000 1.0
O O16 1 0.20343600 0.43646100 0.70511400 1.0
O O17 1 0.79656400 0.43646100 0.79488600 1.0
O O18 1 0.29656400 0.06353900 0.29488600 1.0
O O19 1 0.70343600 0.06353900 0.20511400 1.0
O O20 1 0.72831750 0.18809150 0.70717500 1.0
O O21 1 0.22831750 0.31190850 0.20717500 1.0
O O22 1 0.77168250 0.31190850 0.29282500 1.0
O O23 1 0.27168250 0.18809150 0.79282500 1.0
O O24 1 0.70343600 0.93646100 0.70511400 1.0
O O25 1 0.29656400 0.93646100 0.79488600 1.0
O O26 1 0.79656400 0.56353900 0.29488600 1.0
O O27 1 0.20343600 0.56353900 0.20511400 1.0
O O28 1 0.22831750 0.68809150 0.70717500 1.0
O O29 1 0.72831750 0.81190850 0.20717500 1.0
O O30 1 0.27168250 0.81190850 0.29282500 1.0
O O31 1 0.77168250 0.68809150 0.79282500 1.0
|
[
[
0.9720077601001228,
4.215411829130144,
2.6252140184719783
],
[
4.469519298074027,
0.28644870531215594,
-0.4212854102128644
],
[
1.9643923698213248,
0.9264630081879794,
1.7587284555142857
],
[
-1.533119168152579,
4.8554261320059675,
4.8052278841991285
],
[
2.7063648910500055,
2.2257170839563605,
4.7280984284356
],
[
0.230035238871442,
2.9161577533617633,
-0.3441559544493362
],
[
3.4710974496857077,
3.5648258315887937,
0.4210391566100703
],
[
-0.5346973197642599,
1.5770490057293298,
3.9629033173761936
],
[
4.732488402695256,
1.1981853839660563,
4.724464760224815
],
[
0.7013834603401888,
3.2902702827753547,
4.816342588947086
],
[
-1.7960882727738086,
3.943689453352067,
-0.34052228623855063
],
[
2.2350166695812583,
1.8516045545427677,
-0.4324001149608225
],
[
-0.33110027146036297,
2.3641003614531026,
1.8198505458158627
],
[
1.4348995072895525,
0.4298144595262591,
4.0493686592562
],
[
3.2675004013818096,
2.7777744758650202,
2.5640919281704018
],
[
1.5015006226318937,
4.712060377791864,
0.3345738147300636
]
] |
[
[
5.741247177648309,
0,
-1.434596457243034
],
[
-2.8048470477268626,
5.141874837318123,
-1.5489758587707023
],
[
0,
0,
7.36751479
]
] |
[
11,
11,
11,
11,
68,
68,
68,
68,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.190189
| 4.0546
| 0
| 15
| 15
|
[
"Er",
"Na",
"O"
] |
mp-528
|
mp-528
|
U2Zn17
|
# generated using pymatgen
data_U2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77990199
_cell_length_b 6.77990199
_cell_length_c 6.77990267
_cell_angle_alpha 82.48444664
_cell_angle_beta 82.48444664
_cell_angle_gamma 82.48444435
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Zn17
_chemical_formula_sum 'U2 Zn17'
_cell_volume 304.26470329
_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
U U0 1 0.66170000 0.66170000 0.66170000 1
U U1 1 0.33830000 0.33830000 0.33830000 1
Zn Zn2 1 0.35414600 0.35414600 0.83969400 1
Zn Zn3 1 0.83969400 0.35414600 0.35414600 1
Zn Zn4 1 0.10173500 0.10173500 0.10173500 1
Zn Zn5 1 0.89826500 0.89826500 0.89826500 1
Zn Zn6 1 0.00000000 0.00000000 0.50000000 1
Zn Zn7 1 0.00000000 0.50000000 0.00000000 1
Zn Zn8 1 0.50000000 0.00000000 0.00000000 1
Zn Zn9 1 0.00000000 0.70166400 0.29833600 1
Zn Zn10 1 0.70166400 0.29833600 0.00000000 1
Zn Zn11 1 0.29833600 0.00000000 0.70166400 1
Zn Zn12 1 0.00000000 0.29833600 0.70166400 1
Zn Zn13 1 0.29833600 0.70166400 0.00000000 1
Zn Zn14 1 0.70166400 0.00000000 0.29833600 1
Zn Zn15 1 0.16030600 0.64585400 0.64585400 1
Zn Zn16 1 0.64585400 0.64585400 0.16030600 1
Zn Zn17 1 0.64585400 0.16030600 0.64585400 1
Zn Zn18 1 0.35414600 0.83969400 0.35414600 1
|
# generated using pymatgen
data_U2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93921632
_cell_length_b 8.93921632
_cell_length_c 13.18995434
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Zn17
_chemical_formula_sum 'U6 Zn51'
_cell_volume 912.79408617
_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
U U0 1 0.33333333 0.66666667 0.32836667 1.0
U U1 1 0.33333333 0.66666667 0.00496667 1.0
U U2 1 0.00000000 0.00000000 0.66170000 1.0
U U3 1 0.00000000 0.00000000 0.33830000 1.0
U U4 1 0.66666667 0.33333333 0.99503333 1.0
U U5 1 0.66666667 0.33333333 0.67163333 1.0
Zn Zn6 1 0.17148400 0.34296800 0.18266200 1.0
Zn Zn7 1 0.65703200 0.82851600 0.18266200 1.0
Zn Zn8 1 0.33333333 0.66666667 0.76840167 1.0
Zn Zn9 1 0.33333333 0.66666667 0.56493167 1.0
Zn Zn10 1 0.16666667 0.33333333 0.83333333 1.0
Zn Zn11 1 0.83333333 0.16666667 0.16666667 1.0
Zn Zn12 1 0.33333333 0.16666667 0.16666667 1.0
Zn Zn13 1 0.00000000 0.70166400 0.00000000 1.0
Zn Zn14 1 0.36833067 0.33333333 0.33333333 1.0
Zn Zn15 1 0.29833600 0.29833600 0.00000000 1.0
Zn Zn16 1 0.00000000 0.29833600 0.00000000 1.0
Zn Zn17 1 0.96500267 0.33333333 0.33333333 1.0
Zn Zn18 1 0.70166400 0.70166400 0.00000000 1.0
Zn Zn19 1 0.00963467 0.50481733 0.15067133 1.0
Zn Zn20 1 0.49518267 0.99036533 0.15067133 1.0
Zn Zn21 1 0.49518267 0.50481733 0.15067133 1.0
Zn Zn22 1 0.17148400 0.82851600 0.18266200 1.0
Zn Zn23 1 0.83815067 0.67630133 0.51599533 1.0
Zn Zn24 1 0.32369867 0.16184933 0.51599533 1.0
Zn Zn25 1 0.00000000 0.00000000 0.10173500 1.0
Zn Zn26 1 0.00000000 0.00000000 0.89826500 1.0
Zn Zn27 1 0.83333333 0.66666667 0.16666667 1.0
Zn Zn28 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn29 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn30 1 0.66666667 0.03499733 0.33333333 1.0
Zn Zn31 1 0.03499733 0.66666667 0.66666667 1.0
Zn Zn32 1 0.96500267 0.63166933 0.33333333 1.0
Zn Zn33 1 0.66666667 0.63166933 0.33333333 1.0
Zn Zn34 1 0.63166933 0.66666667 0.66666667 1.0
Zn Zn35 1 0.36833067 0.03499733 0.33333333 1.0
Zn Zn36 1 0.67630133 0.83815067 0.48400467 1.0
Zn Zn37 1 0.16184933 0.32369867 0.48400467 1.0
Zn Zn38 1 0.16184933 0.83815067 0.48400467 1.0
Zn Zn39 1 0.83815067 0.16184933 0.51599533 1.0
Zn Zn40 1 0.50481733 0.00963467 0.84932867 1.0
Zn Zn41 1 0.99036533 0.49518267 0.84932867 1.0
Zn Zn42 1 0.66666667 0.33333333 0.43506833 1.0
Zn Zn43 1 0.66666667 0.33333333 0.23159833 1.0
Zn Zn44 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn45 1 0.16666667 0.83333333 0.83333333 1.0
Zn Zn46 1 0.66666667 0.83333333 0.83333333 1.0
Zn Zn47 1 0.33333333 0.36833067 0.66666667 1.0
Zn Zn48 1 0.70166400 0.00000000 0.00000000 1.0
Zn Zn49 1 0.63166933 0.96500267 0.66666667 1.0
Zn Zn50 1 0.33333333 0.96500267 0.66666667 1.0
Zn Zn51 1 0.29833600 0.00000000 0.00000000 1.0
Zn Zn52 1 0.03499733 0.36833067 0.66666667 1.0
Zn Zn53 1 0.34296800 0.17148400 0.81733800 1.0
Zn Zn54 1 0.82851600 0.65703200 0.81733800 1.0
Zn Zn55 1 0.82851600 0.17148400 0.81733800 1.0
Zn Zn56 1 0.50481733 0.49518267 0.84932867 1.0
|
[
[
2.5369558819709987,
2.2586745955925327,
2.893636060350807
],
[
4.962174718002393,
4.4178686961382745,
5.659825542814453
],
[
4.8433434945152145,
4.312072191137508,
2.232319208637535
],
[
4.465843477855847,
1.0702899489241988,
5.093713393810432
],
[
6.7362065483850975,
5.997305159946571,
7.683275186967242
],
[
0.7629240515882932,
0.6792381317842351,
0.8701864161980181
],
[
0,
0,
3.389951335
],
[
3.360829256733127,
5.042721428337193e-18,
0.4433897332913149
],
[
0.3887360432535685,
3.3382716458654027,
7.223292403291315
],
[
2.782784800780605,
6.676543291730805,
5.908551332567906
],
[
4.94829371159298,
1.991853219481802,
7.66668213658263
],
[
0.5455241741069438,
4.684690072249004,
2.644910270597354
],
[
4.716345799192786,
5.824380058862677e-18,
2.644910270597354
],
[
2.550836888380412,
4.684690072249004,
0.88677946658263
],
[
0.23194791240019325,
1.991853219481802,
5.021771865985276
],
[
3.033287122117543,
5.606253342806608,
3.4597482093548266
],
[
2.6557871054581756,
2.364471100593298,
6.321142394527724
],
[
5.919474953354689,
2.3644711005932977,
3.4597482093548266
],
[
1.5796556466187006,
4.312072191137507,
5.093713393810432
]
] |
[
[
6.721658513466254,
0,
0.8867794665826297
],
[
0.777472086507137,
6.676543291730805,
0.8867794665826298
],
[
0,
0,
6.77990267
]
] |
[
92,
92,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.019792
| 0
| 0.045032
| 166
| 166
|
[
"U",
"Zn"
] |
mp-1105868
|
mp-1105868
|
KCO3
|
# generated using pymatgen
data_KCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31926500
_cell_length_b 4.49373600
_cell_length_c 7.77697004
_cell_angle_alpha 63.69828552
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCO3
_chemical_formula_sum 'K4 C4 O12'
_cell_volume 323.29876323
_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 1 0.81447100 0.57214200 0.08527500 1
K K1 1 0.18552900 0.42785800 0.91472500 1
K K2 1 0.31447100 0.42785800 0.41472500 1
K K3 1 0.68552900 0.57214200 0.58527500 1
C C4 1 0.54849500 0.17415000 0.21230300 1
C C5 1 0.45150500 0.82585000 0.78769700 1
C C6 1 0.04849500 0.82585000 0.28769700 1
C C7 1 0.95150500 0.17415000 0.71230300 1
O O8 1 0.58168600 0.29023100 0.33032500 1
O O9 1 0.41831400 0.70976900 0.66967500 1
O O10 1 0.08168600 0.70976900 0.16967500 1
O O11 1 0.91831400 0.29023100 0.83032500 1
O O12 1 0.42878700 0.14613900 0.17887200 1
O O13 1 0.57121300 0.85386100 0.82112800 1
O O14 1 0.92878700 0.85386100 0.32112800 1
O O15 1 0.07121300 0.14613900 0.67887200 1
O O16 1 0.63808600 0.07954400 0.13285800 1
O O17 1 0.36191400 0.92045600 0.86714200 1
O O18 1 0.13808600 0.92045600 0.36714200 1
O O19 1 0.86191400 0.07954400 0.63285800 1
|
# generated using pymatgen
data_KCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49373600
_cell_length_b 10.31926500
_cell_length_c 7.77697004
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.30171448
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCO3
_chemical_formula_sum 'K4 C4 O12'
_cell_volume 323.29876318
_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 1 0.57214200 0.18552900 0.91472500 1.0
K K1 1 0.42785800 0.81447100 0.08527500 1.0
K K2 1 0.42785800 0.68552900 0.58527500 1.0
K K3 1 0.57214200 0.31447100 0.41472500 1.0
C C4 1 0.17415000 0.45150500 0.78769700 1.0
C C5 1 0.82585000 0.54849500 0.21230300 1.0
C C6 1 0.82585000 0.95150500 0.71230300 1.0
C C7 1 0.17415000 0.04849500 0.28769700 1.0
O O8 1 0.29023100 0.41831400 0.66967500 1.0
O O9 1 0.70976900 0.58168600 0.33032500 1.0
O O10 1 0.70976900 0.91831400 0.83032500 1.0
O O11 1 0.29023100 0.08168600 0.16967500 1.0
O O12 1 0.14613900 0.57121300 0.82112800 1.0
O O13 1 0.85386100 0.42878700 0.17887200 1.0
O O14 1 0.85386100 0.07121300 0.67887200 1.0
O O15 1 0.14613900 0.92878700 0.32112800 1.0
O O16 1 0.07954400 0.36191400 0.86714200 1.0
O O17 1 0.92045600 0.63808600 0.13285800 1.0
O O18 1 0.92045600 0.86191400 0.63285800 1.0
O O19 1 0.07954400 0.13808600 0.36714200 1.0
|
[
[
2.8649093414203373,
0.5945240822822913,
8.404742083815
],
[
0.581050657504749,
6.377320916630538,
1.9145229161850004
],
[
3.3518066580422063,
2.891398417174123,
3.245109583815
],
[
0.09415334088288055,
4.0804465817387054,
7.074155416185
],
[
1.5141717700517925,
1.4801436088041902,
5.660065256175001
],
[
1.9317882288732924,
5.491701390108638,
4.659199743825001
],
[
0.20880822941074983,
2.005778890652224,
0.5004327561750003
],
[
3.2371517695143357,
4.966066108260604,
9.818832243825002
],
[
2.4425082296609286,
2.3029746992658797,
6.002571980790001
],
[
1.0034517692641567,
4.668870299646948,
4.316693019210001
],
[
3.774207769801614,
1.1829478001905336,
0.8429394807900003
],
[
-0.3282477708765281,
5.788897198722293,
9.47632551921
],
[
1.2730958422317278,
1.2470678586455355,
4.424766681555
],
[
2.1728641566933575,
5.724777140267293,
5.8944983184450015
],
[
0.4498841572308145,
2.2388546408108785,
9.584399181555
],
[
2.996075841694271,
4.732990358101949,
0.7348658184450004
],
[
0.8152730899211891,
0.9262653828655606,
6.584578526790001
],
[
2.630686909003897,
6.045579616047267,
3.7346864732100005
],
[
0.9077069095413542,
2.559657116590853,
1.4249460267900003
],
[
2.5382530893837325,
4.412187882321975,
8.894318973210002
]
] |
[
[
4.493736,
0,
2.751619704306615e-16
],
[
-1.0477760010749138,
6.971844998912829,
4.316964963476371e-16
],
[
0,
0,
10.319265
]
] |
[
19,
19,
19,
19,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.803689
| 0.0964
| 0.011834
| 14
| 14
|
[
"C",
"K",
"O"
] |
mp-1187993
|
mp-1187993
|
Zn3Co
|
# generated using pymatgen
data_Zn3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32192230
_cell_length_b 5.32192230
_cell_length_c 4.27672300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000378
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Co
_chemical_formula_sum 'Zn6 Co2'
_cell_volume 104.90079926
_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 1 0.17105000 0.34210100 0.25000000 1
Zn Zn1 1 0.65789900 0.82895000 0.25000000 1
Zn Zn2 1 0.17105000 0.82895000 0.25000000 1
Zn Zn3 1 0.82895000 0.65789900 0.75000000 1
Zn Zn4 1 0.34210100 0.17105000 0.75000000 1
Zn Zn5 1 0.82895000 0.17105000 0.75000000 1
Co Co6 1 0.33333300 0.66666700 0.75000000 1
Co Co7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Zn3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32192230
_cell_length_b 5.32192230
_cell_length_c 4.27672300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Co
_chemical_formula_sum 'Zn6 Co2'
_cell_volume 104.90080310
_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 1 0.17105050 0.34210100 0.25000000 1.0
Zn Zn1 1 0.65789900 0.82894950 0.25000000 1.0
Zn Zn2 1 0.17105050 0.82894950 0.25000000 1.0
Zn Zn3 1 0.82894950 0.65789900 0.75000000 1.0
Zn Zn4 1 0.34210100 0.17105050 0.75000000 1.0
Zn Zn5 1 0.82894950 0.17105050 0.75000000 1.0
Co Co6 1 0.33333333 0.66666667 0.75000000 1.0
Co Co7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
3.207542250000001,
3.8205640128478477,
-1.2954833618994226
],
[
3.20754225,
1.5767160496522847,
0.0000027649825422867094
],
[
3.207542250000001,
3.8205640128478477,
1.2954891879332775
],
[
1.0691807500000001,
0.788355720366277,
3.9564448159657437
],
[
1.069180750000001,
3.0322036835618387,
2.6609586890837784
],
[
1.0691807500000001,
0.7883557203662764,
1.3654722661330432
],
[
1.069180750000001,
3.0726131554760827,
2.0271088079741276e-7
],
[
3.20754225,
1.5363065777380418,
2.66096125135544
]
] |
[
[
4.276723,
0,
2.618737566394933e-16
],
[
1.7645565826450339e-15,
4.608919733214123,
-2.6609608459336784
],
[
0,
0,
5.3219223
]
] |
[
30,
30,
30,
30,
30,
30,
27,
27
] |
[
1,
1,
1
] | -0.051971
| 0
| 0.035434
| 194
| 194
|
[
"Co",
"Zn"
] |
mp-862925
|
mp-862925
|
PmInPt2
|
# generated using pymatgen
data_PmInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89481234
_cell_length_b 4.89481234
_cell_length_c 4.89481234
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmInPt2
_chemical_formula_sum 'Pm1 In1 Pt2'
_cell_volume 82.92646289
_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 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_PmInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92231000
_cell_length_b 6.92231000
_cell_length_c 6.92231000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmInPt2
_chemical_formula_sum 'Pm4 In4 Pt8'
_cell_volume 331.70585104
_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 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.8260212221317014,
1.9982987699464219,
4.89481234
],
[
0,
0,
0
],
[
1.4130106110658507,
0.9991493849732109,
2.4474061700000007
],
[
4.239031833197552,
2.9974481549196317,
7.3422185099999995
]
] |
[
[
4.2390318331975525,
0,
2.4474061700000003
],
[
1.41301061106585,
3.996597539892842,
2.4474061700000003
],
[
0,
0,
4.894812339999999
]
] |
[
61,
49,
78,
78
] |
[
1,
1,
1
] | -0.816578
| 0
| 0
| 225
| 225
|
[
"In",
"Pm",
"Pt"
] |
mp-601846
|
mp-601846
|
Yb2In8Ir
|
# generated using pymatgen
data_Yb2In8Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68026900
_cell_length_b 4.68026900
_cell_length_c 12.20059700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2In8Ir
_chemical_formula_sum 'Yb2 In8 Ir1'
_cell_volume 267.25307577
_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
Yb Yb0 1 0.50000000 0.50000000 0.19331100 1
Yb Yb1 1 0.50000000 0.50000000 0.80668900 1
In In2 1 0.00000000 0.50000000 0.62388400 1
In In3 1 0.00000000 0.00000000 0.19394900 1
In In4 1 0.00000000 0.50000000 0.37611600 1
In In5 1 0.50000000 0.00000000 0.62388400 1
In In6 1 0.00000000 0.00000000 0.80605100 1
In In7 1 0.50000000 0.00000000 0.37611600 1
In In8 1 0.00000000 0.50000000 0.00000000 1
In In9 1 0.50000000 0.00000000 0.00000000 1
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Yb2In8Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68026900
_cell_length_b 4.68026900
_cell_length_c 12.20059700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2In8Ir
_chemical_formula_sum 'Yb2 In8 Ir1'
_cell_volume 267.25307577
_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
Yb Yb0 1 0.50000000 0.50000000 0.19331100 1.0
Yb Yb1 1 0.50000000 0.50000000 0.80668900 1.0
In In2 1 0.00000000 0.50000000 0.62388400 1.0
In In3 1 0.00000000 0.00000000 0.19394900 1.0
In In4 1 0.00000000 0.50000000 0.37611600 1.0
In In5 1 0.50000000 0.00000000 0.62388400 1.0
In In6 1 0.00000000 0.00000000 0.80605100 1.0
In In7 1 0.50000000 0.00000000 0.37611600 1.0
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.3401345,
2.3401345,
2.3585096066670004
],
[
2.3401345,
2.3401345,
9.842087393333001
],
[
-1.4329191124996458e-16,
2.3401345,
7.611757258748
],
[
0,
0,
2.3662935875530002
],
[
-1.4329191124996458e-16,
2.3401345,
4.588839741252
],
[
2.3401345,
0,
7.611757258748
],
[
0,
0,
9.834303412447
],
[
2.3401345,
0,
4.588839741252
],
[
-1.4329191124996458e-16,
2.3401345,
1.4329191124996458e-16
],
[
2.3401345,
0,
1.4329191124996458e-16
],
[
2.3401345,
2.3401345,
6.1002985
]
] |
[
[
4.680269,
0,
2.8658382249992917e-16
],
[
-2.8658382249992917e-16,
4.680269,
2.8658382249992917e-16
],
[
0,
0,
12.200597
]
] |
[
70,
70,
49,
49,
49,
49,
49,
49,
49,
49,
77
] |
[
1,
1,
1
] | -0.332104
| 0
| 0
| 123
| 123
|
[
"In",
"Ir",
"Yb"
] |
mp-1218029
|
mp-1218029
|
Ta2Ni3Ge
|
# generated using pymatgen
data_Ta2Ni3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89334965
_cell_length_b 4.89334965
_cell_length_c 7.74251700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999520
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Ni3Ge
_chemical_formula_sum 'Ta4 Ni6 Ge2'
_cell_volume 160.55554808
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333300 0.66666700 0.44156700 1
Ta Ta1 1 0.66666700 0.33333300 0.55843300 1
Ta Ta2 1 0.66666700 0.33333300 0.94156700 1
Ta Ta3 1 0.33333300 0.66666700 0.05843300 1
Ni Ni4 1 0.82855000 0.17145000 0.25000000 1
Ni Ni5 1 0.82855000 0.65709900 0.25000000 1
Ni Ni6 1 0.34290100 0.17145000 0.25000000 1
Ni Ni7 1 0.17145000 0.82855000 0.75000000 1
Ni Ni8 1 0.17145000 0.34290100 0.75000000 1
Ni Ni9 1 0.65709900 0.82855000 0.75000000 1
Ge Ge10 1 0.00000000 0.00000000 0.50000000 1
Ge Ge11 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ta2Ni3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89334965
_cell_length_b 4.89334965
_cell_length_c 7.74251700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Ni3Ge
_chemical_formula_sum 'Ta4 Ni6 Ge2'
_cell_volume 160.55554063
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333333 0.66666667 0.44156700 1.0
Ta Ta1 1 0.66666667 0.33333333 0.55843300 1.0
Ta Ta2 1 0.66666667 0.33333333 0.94156700 1.0
Ta Ta3 1 0.33333333 0.66666667 0.05843300 1.0
Ni Ni4 1 0.82855000 0.17145000 0.25000000 1.0
Ni Ni5 1 0.82855000 0.65710000 0.25000000 1.0
Ni Ni6 1 0.34290000 0.17145000 0.25000000 1.0
Ni Ni7 1 0.17145000 0.82855000 0.75000000 1.0
Ni Ni8 1 0.17145000 0.34290000 0.75000000 1.0
Ni Ni9 1 0.65710000 0.82855000 0.75000000 1.0
Ge Ge10 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.4466750025110886,
1.4125883346712045,
4.323676995861001
],
[
4.0954276820856457e-17,
2.825176669342409,
3.418840004139001
],
[
4.0954276820856457e-17,
2.825176669342409,
0.45241849586099947
],
[
2.4466750025110886,
1.4125883346712045,
7.290098504139002
],
[
2.5332665275297766e-16,
1.4531296198762682,
5.8068877500000005
],
[
-1.1882252682945067,
3.5111959563104755,
5.8068877500000005
],
[
1.1882252682945078,
3.511195956310475,
5.806887750000001
],
[
2.4466750025110877,
2.7846353841373457,
1.9356292500000014
],
[
3.6349002708055953,
0.7265690477031381,
1.9356292500000012
],
[
1.2584497342165808,
0.726569047703138,
1.9356292500000005
],
[
0,
0,
3.8712585
],
[
0,
0,
0
]
] |
[
[
4.893350005022176,
0,
1.3861732396629539e-15
],
[
-2.446675002511088,
4.237765004013613,
2.9963124929906614e-16
],
[
0,
0,
7.742517
]
] |
[
73,
73,
73,
73,
28,
28,
28,
28,
28,
28,
32,
32
] |
[
1,
1,
1
] | -0.327474
| 0
| 0.055819
| 194
| 194
|
[
"Ge",
"Ni",
"Ta"
] |
mp-582406
|
mp-582406
|
Gd2(Zn2Ge)3
|
# generated using pymatgen
data_Gd2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63156957
_cell_length_b 7.63156957
_cell_length_c 4.05307300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999632
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2(Zn2Ge)3
_chemical_formula_sum 'Gd2 Zn6 Ge3'
_cell_volume 204.42914373
_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
Gd Gd0 1 0.66666700 0.33333300 0.00000000 1
Gd Gd1 1 0.33333300 0.66666700 0.00000000 1
Zn Zn2 1 0.28594200 0.28594200 0.50000000 1
Zn Zn3 1 0.19094000 0.00000000 0.00000000 1
Zn Zn4 1 0.71405800 0.00000000 0.50000000 1
Zn Zn5 1 0.00000000 0.19094000 0.00000000 1
Zn Zn6 1 0.80906000 0.80906000 0.00000000 1
Zn Zn7 1 0.00000000 0.71405800 0.50000000 1
Ge Ge8 1 0.38702700 0.00000000 0.50000000 1
Ge Ge9 1 0.61297300 0.61297300 0.50000000 1
Ge Ge10 1 0.00000000 0.38702700 0.50000000 1
|
# generated using pymatgen
data_Gd2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63156957
_cell_length_b 7.63156957
_cell_length_c 4.05307300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2(Zn2Ge)3
_chemical_formula_sum 'Gd2 Zn6 Ge3'
_cell_volume 204.42913588
_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
Gd Gd0 1 0.66666667 0.33333333 0.00000000 1.0
Gd Gd1 1 0.33333333 0.66666667 0.00000000 1.0
Zn Zn2 1 0.28594200 0.28594200 0.50000000 1.0
Zn Zn3 1 0.19094000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.71405800 0.00000000 0.50000000 1.0
Zn Zn5 1 0.00000000 0.19094000 0.00000000 1.0
Zn Zn6 1 0.80906000 0.80906000 0.00000000 1.0
Zn Zn7 1 0.00000000 0.71405800 0.50000000 1.0
Ge Ge8 1 0.38702700 0.00000000 0.50000000 1.0
Ge Ge9 1 0.61297300 0.61297300 0.50000000 1.0
Ge Ge10 1 0.00000000 0.38702700 0.50000000 1.0
|
[
[
4.053073000000001,
2.2030444544829813,
3.8157846435026066
],
[
4.053073000000002,
4.406088908965962,
-2.829947870048046e-7
],
[
2.0265365000000015,
4.719304551237625,
-2.724691955119567
],
[
4.053073000000002,
5.347185439032001,
3.0871984947124567
],
[
2.026536500000001,
1.889828812211318,
1.0910930116123276
],
[
5.556563329744777e-32,
2.334052694339302e-17,
1.4571718936958
],
[
4.053073000000001,
1.2619479244169407,
6.902983542099563
],
[
2.026536500000003,
6.609133363448941,
1.6335980945228792
],
[
2.0265365000000015,
4.051220305193388,
2.3389727868135597
],
[
2.026536500000001,
2.5579130582555534,
-1.4768119022741293
],
[
2.026536500000003,
6.609133363448941,
-0.8621617335237904
]
] |
[
[
4.053073,
0,
2.4817914380802804e-16
],
[
2.5303521122334405e-15,
6.609133363448941,
-3.8157852094921805
],
[
0,
0,
7.63156957
]
] |
[
64,
64,
30,
30,
30,
30,
30,
30,
32,
32,
32
] |
[
1,
1,
1
] | -0.397638
| 0
| 0
| 189
| 189
|
[
"Gd",
"Ge",
"Zn"
] |
mp-636284
|
mp-636284
|
WO3
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88515371
_cell_length_b 3.88515371
_cell_length_c 7.68169100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.01716443
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W2 O6'
_cell_volume 115.95065978
_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
W W0 1 0.53375300 0.46624700 0.75000000 1
W W1 1 0.46624700 0.53375300 0.25000000 1
O O2 1 0.50000000 0.50000000 0.50000000 1
O O3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.48779100 0.01556400 0.25000000 1
O O5 1 0.98443600 0.51220900 0.25000000 1
O O6 1 0.51220900 0.98443600 0.75000000 1
O O7 1 0.01556400 0.48779100 0.75000000 1
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49361401
_cell_length_b 5.49526001
_cell_length_c 7.68169100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 231.90132014
_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
W W0 1 0.50000000 0.96624700 0.75000000 1.0
W W1 1 0.50000000 0.03375300 0.25000000 1.0
W W2 1 0.00000000 0.46624700 0.75000000 1.0
W W3 1 0.00000000 0.53375300 0.25000000 1.0
O O4 1 0.50000000 0.00000000 0.50000000 1.0
O O5 1 0.50000000 0.00000000 0.00000000 1.0
O O6 1 0.25167750 0.76388650 0.25000000 1.0
O O7 1 0.74832250 0.76388650 0.25000000 1.0
O O8 1 0.74832250 0.23611350 0.75000000 1.0
O O9 1 0.25167750 0.23611350 0.75000000 1.0
O O10 1 0.00000000 0.50000000 0.50000000 1.0
O O11 1 0.00000000 0.50000000 0.00000000 1.0
O O12 1 0.75167750 0.26388650 0.25000000 1.0
O O13 1 0.24832250 0.26388650 0.25000000 1.0
O O14 1 0.24832250 0.73611350 0.75000000 1.0
O O15 1 0.75167750 0.73611350 0.75000000 1.0
|
[
[
2.0743336822667318,
2.0737123551202736,
5.7612682500000005
],
[
1.8119839258155304,
1.811441180541865,
1.92042275
],
[
1.9431588040411312,
1.9425767678310693,
3.8408455000000004
],
[
1.9431588040411312,
1.9425767678310693,
2.3789705275734824e-16
],
[
3.8252529166670044,
1.89514292831417,
1.9204227500000004
],
[
1.8962887965271202,
3.824685006033093,
1.9204227500000004
],
[
0.06106469141525827,
1.9900106073479684,
5.76126825
],
[
1.990028811555142,
0.06046852962904553,
5.761268249999999
]
] |
[
[
3.8851537099999995,
0,
2.378970527573482e-16
],
[
0.0011638980822628214,
3.8851535356621385,
2.378970527573482e-16
],
[
0,
0,
7.681691
]
] |
[
74,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.182815
| 1.3085
| 0.002133
| 63
| 63
|
[
"O",
"W"
] |
mp-1025029
|
mp-1025029
|
PrHSe
|
# generated using pymatgen
data_PrHSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06276638
_cell_length_b 4.06276638
_cell_length_c 8.02577100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000613
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrHSe
_chemical_formula_sum 'Pr2 H2 Se2'
_cell_volume 114.72579287
_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 1 0.33333300 0.66666700 0.25000000 1
Pr Pr1 1 0.66666700 0.33333300 0.75000000 1
H H2 1 0.33333300 0.66666700 0.75000000 1
H H3 1 0.66666700 0.33333300 0.25000000 1
Se Se4 1 0.00000000 0.00000000 0.00000000 1
Se Se5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_PrHSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06276638
_cell_length_b 4.06276638
_cell_length_c 8.02577100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrHSe
_chemical_formula_sum 'Pr2 H2 Se2'
_cell_volume 114.72580016
_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 1 0.33333333 0.66666667 0.25000000 1.0
Pr Pr1 1 0.66666667 0.33333333 0.75000000 1.0
H H2 1 0.33333333 0.66666667 0.75000000 1.0
H H3 1 0.66666667 0.33333333 0.25000000 1.0
Se Se4 1 0.00000000 0.00000000 0.00000000 1.0
Se Se5 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0313830017823564,
1.1728196677962814,
6.019328250000001
],
[
1.1079002158811151e-15,
2.3456393355925633,
2.0064427500000006
],
[
2.0313830017823564,
1.1728196677962814,
2.006442750000001
],
[
1.1079002158811151e-15,
2.3456393355925633,
6.019328250000001
],
[
0,
0,
0
],
[
0,
0,
4.0128855
]
] |
[
[
4.062766003564711,
0,
1.150887941261885e-15
],
[
-2.0313830017823538,
3.5184590033888443,
2.48772692147524e-16
],
[
0,
0,
8.025771
]
] |
[
59,
59,
1,
1,
34,
34
] |
[
1,
1,
1
] | -1.637594
| 1.9162
| 0
| 194
| 194
|
[
"H",
"Pr",
"Se"
] |
mp-1112139
|
mp-1112139
|
Cs2NaTlI6
|
# generated using pymatgen
data_Cs2NaTlI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76386165
_cell_length_b 8.76386165
_cell_length_c 8.76386165
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaTlI6
_chemical_formula_sum 'Cs2 Na1 Tl1 I6'
_cell_volume 475.96118892
_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 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75532100 0.24467900 0.24467900 1
I I5 1 0.24467900 0.24467900 0.75532100 1
I I6 1 0.24467900 0.75532100 0.75532100 1
I I7 1 0.24467900 0.75532100 0.24467900 1
I I8 1 0.75532100 0.24467900 0.75532100 1
I I9 1 0.75532100 0.75532100 0.24467900 1
|
# generated using pymatgen
data_Cs2NaTlI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.39397200
_cell_length_b 12.39397200
_cell_length_c 12.39397200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaTlI6
_chemical_formula_sum 'Cs8 Na4 Tl4 I24'
_cell_volume 1903.84475760
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24467900 0.00000000 1.0
I I17 1 0.74467900 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75532100 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74467900 1.0
I I20 1 0.00000000 0.50000000 0.25532100 1.0
I I21 1 0.75532100 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74467900 0.50000000 1.0
I I23 1 0.74467900 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25532100 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24467900 1.0
I I26 1 0.00000000 0.00000000 0.75532100 1.0
I I27 1 0.75532100 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24467900 0.50000000 1.0
I I29 1 0.24467900 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75532100 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24467900 1.0
I I32 1 0.50000000 0.50000000 0.75532100 1.0
I I33 1 0.25532100 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74467900 0.00000000 1.0
I I35 1 0.24467900 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25532100 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74467900 1.0
I I38 1 0.50000000 0.00000000 0.25532100 1.0
I I39 1 0.25532100 0.50000000 0.00000000 1.0
|
[
[
2.5299089413840683,
1.7889157682371533,
4.381930824999999
],
[
7.589726824152207,
5.366747304711463,
13.145792475
],
[
5.059817882768138,
3.577831536474308,
8.763861649999997
],
[
0,
0,
0
],
[
3.7679401211218932,
5.404822587922623,
6.526263729660349
],
[
2.476062359475651,
1.750840485025995,
8.763861649999999
],
[
6.351695644414383,
1.7508404850259942,
11.00145957033965
],
[
3.7679401211218932,
5.404822587922623,
11.00145957033965
],
[
6.351695644414383,
1.7508404850259942,
6.526263729660349
],
[
7.643573406060625,
5.404822587922623,
8.763861649999999
]
] |
[
[
7.589726824152208,
0,
4.3819308249999995
],
[
2.5299089413840674,
7.155663072948619,
4.381930825
],
[
0,
0,
8.763861649999999
]
] |
[
55,
55,
11,
81,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.183193
| 0.7006
| 0.076597
| 225
| 225
|
[
"Cs",
"I",
"Na",
"Tl"
] |
mp-1021504
|
mp-1021504
|
Ba2NbFeO6
|
# generated using pymatgen
data_Ba2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80921314
_cell_length_b 5.80925698
_cell_length_c 10.06197764
_cell_angle_alpha 106.77538230
_cell_angle_beta 73.22434014
_cell_angle_gamma 119.99681908
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NbFeO6
_chemical_formula_sum 'Ba4 Nb2 Fe2 O12'
_cell_volume 277.26721103
_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 1 0.62499800 0.37499400 0.12499300 1
Ba Ba1 1 0.12500000 0.87499800 0.62499100 1
Ba Ba2 1 0.87499300 0.12500300 0.37501200 1
Ba Ba3 1 0.37500600 0.62500400 0.87499800 1
Nb Nb4 1 0.24999600 0.75000400 0.25001700 1
Nb Nb5 1 0.75001400 0.24999900 0.74998400 1
Fe Fe6 1 0.50001200 0.49999200 0.49999500 1
Fe Fe7 1 0.00000900 0.00001200 0.00000000 1
O O8 1 0.12639500 0.37916300 0.12638100 1
O O9 1 0.62639700 0.87917300 0.62638900 1
O O10 1 0.37360900 0.62639200 0.37362000 1
O O11 1 0.87361500 0.12639000 0.87363000 1
O O12 1 0.62083300 0.87360100 0.12638000 1
O O13 1 0.12082200 0.37360100 0.62639000 1
O O14 1 0.37359400 0.12082300 0.37361200 1
O O15 1 0.87360200 0.62083400 0.87362100 1
O O16 1 0.12638600 0.87361200 0.12637300 1
O O17 1 0.62638500 0.37361000 0.62638000 1
O O18 1 0.87917300 0.62639800 0.37361300 1
O O19 1 0.37916000 0.12639700 0.87362300 1
|
# generated using pymatgen
data_Ba2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21566717
_cell_length_b 8.21566717
_cell_length_c 8.21566717
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NbFeO6
_chemical_formula_sum 'Ba8 Nb4 Fe4 O24'
_cell_volume 554.53442380
_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 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba2 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba4 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba6 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb8 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb9 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb10 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb11 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe12 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe14 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe15 1 0.00000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.75277550 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.74722450 1.0
O O18 1 0.24722450 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.74722450 0.50000000 1.0
O O20 1 0.00000000 0.00000000 0.75277550 1.0
O O21 1 0.75277550 0.50000000 0.50000000 1.0
O O22 1 0.00000000 0.25277550 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.24722450 1.0
O O24 1 0.24722450 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.24722450 0.00000000 1.0
O O26 1 0.00000000 0.50000000 0.25277550 1.0
O O27 1 0.75277550 0.00000000 0.00000000 1.0
O O28 1 0.50000000 0.75277550 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.24722450 1.0
O O30 1 0.74722450 0.00000000 0.50000000 1.0
O O31 1 0.50000000 0.74722450 0.00000000 1.0
O O32 1 0.50000000 0.00000000 0.25277550 1.0
O O33 1 0.25277550 0.50000000 0.00000000 1.0
O O34 1 0.50000000 0.25277550 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.74722450 1.0
O O36 1 0.74722450 0.50000000 0.00000000 1.0
O O37 1 0.50000000 0.24722450 0.50000000 1.0
O O38 1 0.50000000 0.50000000 0.75277550 1.0
O O39 1 0.25277550 0.00000000 0.50000000 1.0
|
[
[
3.03385180222081,
1.8577416925900807,
10.062355594383634
],
[
7.079054284820601,
4.3347306160435215,
6.7083635755200515
],
[
1.0113193295999128,
0.6192620929157976,
6.708070218555063
],
[
5.056510182000516,
3.096260924404197,
3.3541972698885707
],
[
6.067830522344133,
3.715557695442347,
10.062203761835304
],
[
2.0225870829121293,
1.2384994157441986,
3.354275314154247
],
[
4.0451837718774035,
2.477083049785543,
6.708297397412599
],
[
2.5282477401482977,
4.954002616994277,
11.739441949476557
],
[
4.317635857359066,
4.3278940719224375,
10.891649258783316
],
[
5.834693247457204,
1.8508853323990804,
5.860394019588377
],
[
3.789611366399564,
0.5986286101155686,
7.555942745461922
],
[
2.272643981232756,
3.0757265219535483,
2.5248129821296765
],
[
7.0677924740094955,
4.327889117904958,
11.72085184264224
],
[
3.0225995992352717,
1.850875424364122,
5.012514198152698
],
[
2.255655084191315,
3.103112330577718,
7.556053190941917
],
[
3.772733205613038,
0.6261333151592355,
2.5247996296195354
],
[
5.8177528926999225,
1.878300865128125,
10.891634229244854
],
[
4.30076022564733,
4.355349236791314,
5.860517880861383
],
[
5.067773003555327,
3.1031371006651125,
8.403922950552227
],
[
1.0225720384004096,
0.6261184531067985,
1.6955819518394821
]
] |
[
[
5.562192114762635,
0,
1.6770438331819262
],
[
2.5281885784086557,
4.954017479046714,
1.6771793688369545
],
[
0,
0,
10.06224748765171
]
] |
[
56,
56,
56,
56,
41,
41,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.895556
| 1.7475
| 0
| 225
| 225
|
[
"Ba",
"Fe",
"Nb",
"O"
] |
mp-1220531
|
mp-1220531
|
Nd(VFe5)2
|
# generated using pymatgen
data_Nd(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67705200
_cell_length_b 6.49151416
_cell_length_c 6.49151416
_cell_angle_alpha 97.26539020
_cell_angle_beta 111.11515303
_cell_angle_gamma 68.88484697
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(VFe5)2
_chemical_formula_sum 'Nd1 V2 Fe10'
_cell_volume 171.51117724
_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 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.00000000 0.35956400 0.35956400 1
V V2 1 0.00000000 0.64043600 0.64043600 1
Fe Fe3 1 0.72945400 0.77054600 0.22945400 1
Fe Fe4 1 0.27054600 0.22945400 0.77054600 1
Fe Fe5 1 0.50000000 0.76826300 0.76826300 1
Fe Fe6 1 0.50000000 0.23173700 0.23173700 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.64005500 0.35994500 0.64005500 1
Fe Fe12 1 0.35994500 0.64005500 0.35994500 1
|
# generated using pymatgen
data_Nd(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67705200
_cell_length_b 8.54769801
_cell_length_c 8.58027201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(VFe5)2
_chemical_formula_sum 'Nd2 V4 Fe20'
_cell_volume 343.02235500
_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
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
V V2 1 0.00000000 0.00000000 0.35956400 1.0
V V3 1 0.00000000 0.00000000 0.64043600 1.0
V V4 1 0.50000000 0.50000000 0.85956400 1.0
V V5 1 0.50000000 0.50000000 0.14043600 1.0
Fe Fe6 1 0.00000000 0.27054600 0.50000000 1.0
Fe Fe7 1 0.00000000 0.72945400 0.50000000 1.0
Fe Fe8 1 0.50000000 0.00000000 0.76826300 1.0
Fe Fe9 1 0.50000000 0.00000000 0.23173700 1.0
Fe Fe10 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe11 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe12 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe13 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe14 1 0.50000000 0.85994500 0.50000000 1.0
Fe Fe15 1 0.50000000 0.14005500 0.50000000 1.0
Fe Fe16 1 0.50000000 0.77054600 0.00000000 1.0
Fe Fe17 1 0.50000000 0.22945400 0.00000000 1.0
Fe Fe18 1 0.00000000 0.50000000 0.26826300 1.0
Fe Fe19 1 0.00000000 0.50000000 0.73173700 1.0
Fe Fe20 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe21 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe22 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe23 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe24 1 0.00000000 0.35994500 0.00000000 1.0
Fe Fe25 1 0.00000000 0.64005500 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.5756495635431595,
2.177382596751991,
3.723807712740014
],
[
2.960592981237635,
3.8782364217036687,
5.3165098177209265
],
[
3.8560761129538883,
4.666133012194935,
2.997637200049314
],
[
2.6801664318269074,
1.389486006260725,
6.042680330411627
],
[
4.8621893911305065,
4.652308033975801,
6.88379962262164
],
[
1.6740531536502878,
1.403310984479859,
2.1565179078393
],
[
5.35155814983286e-17,
0,
3.2457570792854566
],
[
2.181513374725138,
0,
4.088195948623369
],
[
3.268121272390397,
3.0278095092278297,
7.765915844515927
],
[
1.0866078976652591,
3.0278095092278297,
6.923476975178015
],
[
0.782238159450244,
2.1796897875980226,
4.465891806811392
],
[
1.3909776358802755,
3.875929230857637,
2.889547984973724
]
] |
[
[
4.363026749450276,
0,
1.6848777386758256
],
[
2.1732157953305182,
6.055619018455659,
0.8639256332142022
],
[
0,
0,
6.491514158570913
]
] |
[
60,
23,
23,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.030018
| 0
| 0.048946
| 71
| 71
|
[
"Fe",
"Nd",
"V"
] |
mp-1183166
|
mp-1183166
|
AgBiPd2
|
# generated using pymatgen
data_AgBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73548704
_cell_length_b 4.73548704
_cell_length_c 4.73548704
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiPd2
_chemical_formula_sum 'Ag1 Bi1 Pd2'
_cell_volume 75.08945635
_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 1 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_AgBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69699000
_cell_length_b 6.69699000
_cell_length_c 6.69699000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiPd2
_chemical_formula_sum 'Ag4 Bi4 Pd8'
_cell_volume 300.35782490
_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
Ag Ag0 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag3 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.734034717287984,
1.9332544885937772,
4.735487039999999
],
[
0,
0,
0
],
[
4.1010520759319755,
2.899881732890667,
7.103230559999999
],
[
1.3670173586439913,
0.9666272442968882,
2.3677435199999994
]
] |
[
[
4.101052075931975,
0,
2.36774352
],
[
1.3670173586439918,
3.8665089771875563,
2.36774352
],
[
0,
0,
4.735487039999999
]
] |
[
47,
83,
46,
46
] |
[
1,
1,
1
] | -0.207919
| 0
| 0.005826
| 225
| 225
|
[
"Ag",
"Bi",
"Pd"
] |
mp-20397
|
mp-20397
|
Sr(InTe2)2
|
# generated using pymatgen
data_Sr(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98096410
_cell_length_b 6.98096410
_cell_length_c 12.04430600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.44009393
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(InTe2)2
_chemical_formula_sum 'Sr2 In4 Te8'
_cell_volume 520.92786841
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.25000000 1
Sr Sr1 1 0.50000000 0.50000000 0.75000000 1
In In2 1 0.23132700 0.76353900 0.50000000 1
In In3 1 0.76867300 0.23646100 0.50000000 1
In In4 1 0.76353900 0.23132700 0.00000000 1
In In5 1 0.23646100 0.76867300 0.00000000 1
Te Te6 1 0.65628500 0.79151800 0.50000000 1
Te Te7 1 0.34371500 0.20848200 0.50000000 1
Te Te8 1 0.79151800 0.65628500 0.00000000 1
Te Te9 1 0.20848200 0.34371500 0.00000000 1
Te Te10 1 0.50000000 0.00000000 0.18341300 1
Te Te11 1 0.00000000 0.50000000 0.31658700 1
Te Te12 1 0.50000000 0.00000000 0.81658700 1
Te Te13 1 0.00000000 0.50000000 0.68341300 1
|
# generated using pymatgen
data_Sr(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24931400
_cell_length_b 11.93243000
_cell_length_c 12.04430600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(InTe2)2
_chemical_formula_sum 'Sr4 In8 Te16'
_cell_volume 1041.85573620
_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 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr2 1 0.00000000 0.50000000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.25000000 1.0
In In4 1 0.49743300 0.26610600 0.00000000 1.0
In In5 1 0.50256700 0.73389400 0.00000000 1.0
In In6 1 0.49743300 0.73389400 0.50000000 1.0
In In7 1 0.50256700 0.26610600 0.50000000 1.0
In In8 1 0.99743300 0.76610600 0.00000000 1.0
In In9 1 0.00256700 0.23389400 0.00000000 1.0
In In10 1 0.99743300 0.23389400 0.50000000 1.0
In In11 1 0.00256700 0.76610600 0.50000000 1.0
Te Te12 1 0.72390150 0.06761650 0.00000000 1.0
Te Te13 1 0.27609850 0.93238350 0.00000000 1.0
Te Te14 1 0.72390150 0.93238350 0.50000000 1.0
Te Te15 1 0.27609850 0.06761650 0.50000000 1.0
Te Te16 1 0.25000000 0.75000000 0.68341300 1.0
Te Te17 1 0.25000000 0.25000000 0.81658700 1.0
Te Te18 1 0.25000000 0.75000000 0.31658700 1.0
Te Te19 1 0.25000000 0.25000000 0.18341300 1.0
Te Te20 1 0.22390150 0.56761650 0.00000000 1.0
Te Te21 1 0.77609850 0.43238350 0.00000000 1.0
Te Te22 1 0.22390150 0.43238350 0.50000000 1.0
Te Te23 1 0.77609850 0.56761650 0.50000000 1.0
Te Te24 1 0.75000000 0.25000000 0.68341300 1.0
Te Te25 1 0.75000000 0.75000000 0.81658700 1.0
Te Te26 1 0.75000000 0.25000000 0.31658700 1.0
Te Te27 1 0.75000000 0.75000000 0.18341300 1.0
|
[
[
1.8819948320745066,
3.097778851232366,
9.033229500000001
],
[
1.8819948320745066,
3.097778851232366,
3.0110765000000006
],
[
4.5860653026278,
1.4331997766380589,
6.022153
],
[
-0.8220756384787848,
4.762357925826672,
6.022153
],
[
-0.8413999614145259,
4.730549932582218,
4.2526618342359406e-16
],
[
4.605389625563539,
1.4650077698825128,
4.296553505791643e-16
],
[
3.414306674871336,
4.0660515867620655,
6.022153000000001
],
[
0.3496829892776784,
2.129506115702665,
6.022153
],
[
2.0352088528525987,
4.903895441539479,
6.188789808468979e-16
],
[
1.7287808112964147,
1.291662260925252,
12.044306
],
[
-1.6084872179254928,
3.097778851232365,
9.835223703622
],
[
3.49048205,
6.533541214897506e-17,
8.231235296378001
],
[
-1.6084872179254928,
3.097778851232365,
2.2090822963779995
],
[
3.49048205,
6.533541214897506e-17,
3.813070703622
]
] |
[
[
6.9809641,
0,
4.274607670013791e-16
],
[
-3.2169744358509855,
6.19555770246473,
4.274607670013791e-16
],
[
0,
0,
12.044306
]
] |
[
38,
38,
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.968575
| 0.892
| 0
| 66
| 66
|
[
"In",
"Sr",
"Te"
] |
mp-8954
|
mp-8954
|
TaSe2
|
# generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.59547675
_cell_length_b 12.35322555
_cell_length_c 3.47549016
_cell_angle_alpha 85.96963334
_cell_angle_beta 78.05350047
_cell_angle_gamma 15.97686619
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta1 Se2'
_cell_volume 127.90931308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.08153400 0.91846600 0.08153400 1
Se Se1 1 0.81681400 0.32034800 0.67965200 1
Se Se2 1 0.67965200 0.18318600 0.81681400 1
|
# generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47424200
_cell_length_b 6.02044600
_cell_length_c 24.46095600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta4 Se8'
_cell_volume 511.63725174
_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 1 0.00000000 0.91846600 0.00000000 1.0
Ta Ta1 1 0.00000000 0.41846600 0.50000000 1.0
Ta Ta2 1 0.50000000 0.41846600 0.00000000 1.0
Ta Ta3 1 0.50000000 0.91846600 0.50000000 1.0
Se Se4 1 0.50000000 0.75176700 0.06858100 1.0
Se Se5 1 0.00000000 0.75176700 0.43141900 1.0
Se Se6 1 0.50000000 0.25176700 0.56858100 1.0
Se Se7 1 0.00000000 0.25176700 0.93141900 1.0
Se Se8 1 0.00000000 0.25176700 0.06858100 1.0
Se Se9 1 0.50000000 0.25176700 0.43141900 1.0
Se Se10 1 0.00000000 0.75176700 0.56858100 1.0
Se Se11 1 0.50000000 0.75176700 0.93141900 1.0
|
[
[
1.7198601386022703,
2.519351954540748,
12.597500965375287
],
[
3.675619728440885,
1.5157496273027204,
11.180888567039432
],
[
3.203820816689121,
1.5157496273027211,
2.1494386550810094
]
] |
[
[
3.4397202705688428,
0,
0.4885508378860372
],
[
1.719860139248721,
3.0102229984523814,
0.24427541844986572
],
[
0,
0,
12.353225546845007
]
] |
[
73,
34,
34
] |
[
1,
1,
1
] | -1.133138
| 0
| 0
| 42
| 42
|
[
"Se",
"Ta"
] |
mp-318
|
mp-318
|
SrIr2
|
# generated using pymatgen
data_SrIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48626050
_cell_length_b 5.48626050
_cell_length_c 5.48626050
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIr2
_chemical_formula_sum 'Sr2 Ir4'
_cell_volume 116.76542820
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.62500000 0.12500000 0.62500000 1
Ir Ir3 1 0.62500000 0.62500000 0.12500000 1
Ir Ir4 1 0.12500000 0.62500000 0.62500000 1
Ir Ir5 1 0.62500000 0.62500000 0.62500000 1
|
# generated using pymatgen
data_SrIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75874401
_cell_length_b 7.75874401
_cell_length_c 7.75874401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIr2
_chemical_formula_sum 'Sr8 Ir16'
_cell_volume 467.06171386
_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
Sr Sr0 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr6 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.37500000 0.37500000 0.12500000 1.0
Ir Ir9 1 0.12500000 0.87500000 0.87500000 1.0
Ir Ir10 1 0.37500000 0.62500000 0.87500000 1.0
Ir Ir11 1 0.12500000 0.12500000 0.12500000 1.0
Ir Ir12 1 0.37500000 0.87500000 0.62500000 1.0
Ir Ir13 1 0.12500000 0.37500000 0.37500000 1.0
Ir Ir14 1 0.37500000 0.12500000 0.37500000 1.0
Ir Ir15 1 0.12500000 0.62500000 0.62500000 1.0
Ir Ir16 1 0.87500000 0.37500000 0.62500000 1.0
Ir Ir17 1 0.62500000 0.87500000 0.37500000 1.0
Ir Ir18 1 0.87500000 0.62500000 0.37500000 1.0
Ir Ir19 1 0.62500000 0.12500000 0.62500000 1.0
Ir Ir20 1 0.87500000 0.87500000 0.12500000 1.0
Ir Ir21 1 0.62500000 0.37500000 0.87500000 1.0
Ir Ir22 1 0.87500000 0.12500000 0.87500000 1.0
Ir Ir23 1 0.62500000 0.62500000 0.12500000 1.0
|
[
[
4.751240964779116,
3.3596347052466276,
8.22939075
],
[
0,
0,
0
],
[
2.375620482389558,
1.6798173526233138,
4.114695375
],
[
3.167493976519411,
3.919573822787732,
5.486260500000001
],
[
2.375620482389558,
1.6798173526233138,
6.857825625
],
[
4.751240964779116,
1.6798173526233138,
5.486260500000001
]
] |
[
[
4.751240964779116,
0,
2.7431302500000005
],
[
1.5837469882597055,
4.479512940328837,
2.7431302500000005
],
[
0,
0,
5.4862605
]
] |
[
38,
38,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.277447
| 0
| 0
| 227
| 227
|
[
"Sr",
"Ir"
] |
mp-978261
|
mp-978261
|
MnBe2Co
|
# generated using pymatgen
data_MnBe2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75263407
_cell_length_b 3.75263407
_cell_length_c 3.75263407
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnBe2Co
_chemical_formula_sum 'Mn1 Be2 Co1'
_cell_volume 37.36746657
_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 1 0.00000000 0.00000000 0.00000000 1
Be Be1 1 0.25000000 0.25000000 0.25000000 1
Be Be2 1 0.75000000 0.75000000 0.75000000 1
Co Co3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_MnBe2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30702600
_cell_length_b 5.30702600
_cell_length_c 5.30702600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnBe2Co
_chemical_formula_sum 'Mn4 Be8 Co4'
_cell_volume 149.46986596
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Be Be4 1 0.75000000 0.25000000 0.75000000 1.0
Be Be5 1 0.75000000 0.25000000 0.25000000 1.0
Be Be6 1 0.75000000 0.75000000 0.25000000 1.0
Be Be7 1 0.75000000 0.75000000 0.75000000 1.0
Be Be8 1 0.25000000 0.25000000 0.25000000 1.0
Be Be9 1 0.25000000 0.25000000 0.75000000 1.0
Be Be10 1 0.25000000 0.75000000 0.75000000 1.0
Be Be11 1 0.25000000 0.75000000 0.25000000 1.0
Co Co12 1 0.00000000 0.50000000 0.00000000 1.0
Co Co13 1 0.00000000 0.00000000 0.50000000 1.0
Co Co14 1 0.50000000 0.50000000 0.50000000 1.0
Co Co15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.2498764357269914,
2.2980096657209224,
5.6289511050000005
],
[
1.0832921452423308,
0.7660032219069748,
1.876317035000001
],
[
2.1665842904846615,
1.5320064438139487,
3.7526340700000005
]
] |
[
[
3.249876435726992,
0,
1.8763170350000007
],
[
1.0832921452423305,
3.0640128876278965,
1.8763170350000002
],
[
0,
0,
3.7526340699999996
]
] |
[
25,
4,
4,
27
] |
[
1,
1,
1
] | -0.241909
| 0
| 0.004892
| 225
| 225
|
[
"Mn",
"Be",
"Co"
] |
mp-11225
|
mp-11225
|
TbAl
|
# generated using pymatgen
data_TbAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63846400
_cell_length_b 5.86336000
_cell_length_c 11.48366100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAl
_chemical_formula_sum 'Tb8 Al8'
_cell_volume 379.65378624
_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
Tb Tb0 1 0.25000000 0.16269100 0.01487600 1
Tb Tb1 1 0.75000000 0.83730900 0.98512400 1
Tb Tb2 1 0.75000000 0.16269100 0.48512400 1
Tb Tb3 1 0.25000000 0.83730900 0.51487600 1
Tb Tb4 1 0.25000000 0.40127300 0.33238400 1
Tb Tb5 1 0.75000000 0.59872700 0.66761600 1
Tb Tb6 1 0.75000000 0.40127300 0.16761600 1
Tb Tb7 1 0.25000000 0.59872700 0.83238400 1
Al Al8 1 0.00000000 0.93117300 0.25000000 1
Al Al9 1 0.50000000 0.06882700 0.75000000 1
Al Al10 1 0.00000000 0.06882700 0.75000000 1
Al Al11 1 0.50000000 0.93117300 0.25000000 1
Al Al12 1 0.25000000 0.66246000 0.09878700 1
Al Al13 1 0.75000000 0.33754000 0.90121300 1
Al Al14 1 0.75000000 0.66246000 0.40121300 1
Al Al15 1 0.25000000 0.33754000 0.59878700 1
|
# generated using pymatgen
data_TbAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63846400
_cell_length_b 5.86336000
_cell_length_c 11.48366100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAl
_chemical_formula_sum 'Tb8 Al8'
_cell_volume 379.65378624
_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
Tb Tb0 1 0.25000000 0.16269100 0.01487600 1.0
Tb Tb1 1 0.75000000 0.83730900 0.98512400 1.0
Tb Tb2 1 0.75000000 0.16269100 0.48512400 1.0
Tb Tb3 1 0.25000000 0.83730900 0.51487600 1.0
Tb Tb4 1 0.25000000 0.40127300 0.33238400 1.0
Tb Tb5 1 0.75000000 0.59872700 0.66761600 1.0
Tb Tb6 1 0.75000000 0.40127300 0.16761600 1.0
Tb Tb7 1 0.25000000 0.59872700 0.83238400 1.0
Al Al8 1 0.00000000 0.93117300 0.25000000 1.0
Al Al9 1 0.50000000 0.06882700 0.75000000 1.0
Al Al10 1 0.00000000 0.06882700 0.75000000 1.0
Al Al11 1 0.50000000 0.93117300 0.25000000 1.0
Al Al12 1 0.25000000 0.66246000 0.09878700 1.0
Al Al13 1 0.75000000 0.33754000 0.90121300 1.0
Al Al14 1 0.75000000 0.66246000 0.40121300 1.0
Al Al15 1 0.25000000 0.33754000 0.59878700 1.0
|
[
[
1.409616,
0.9539159017600001,
0.17083094103600013
],
[
4.228848,
4.90944409824,
11.312830058964
],
[
4.228848,
0.9539159017600001,
5.570999558964
],
[
1.4096159999999998,
4.90944409824,
5.9126614410360006
],
[
1.4096159999999998,
2.35280805728,
3.8169851778240003
],
[
4.228848,
3.5105519427200003,
7.666675822176
],
[
4.228848,
2.35280805728,
1.9248453221760002
],
[
1.4096159999999998,
3.5105519427200003,
9.558815677824
],
[
-3.3431648408311005e-16,
5.45980252128,
2.8709152500000004
],
[
2.819232,
0.40355747872000003,
8.61274575
],
[
-2.4710768729321206e-17,
0.40355747872000003,
8.61274575
],
[
2.8192319999999995,
5.45980252128,
2.8709152500000004
],
[
1.4096159999999998,
3.8842414656,
1.1344364192070002
],
[
4.228848,
1.9791185344000002,
10.349224580793
],
[
4.228848,
3.8842414656,
4.607394080793
],
[
1.4096159999999998,
1.9791185344000002,
6.876266919207
]
] |
[
[
5.638464,
0,
3.452563444853791e-16
],
[
-3.5902725281243126e-16,
5.86336,
3.5902725281243126e-16
],
[
0,
0,
11.483661
]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.416178
| 0
| 0
| 57
| 57
|
[
"Al",
"Tb"
] |
mp-1079053
|
mp-1079053
|
B2Mo3
|
# generated using pymatgen
data_B2Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06520900
_cell_length_b 6.06520900
_cell_length_c 3.14376400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2Mo3
_chemical_formula_sum 'B4 Mo6'
_cell_volume 115.64889244
_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
B B0 1 0.11203300 0.61203300 0.00000000 1
B B1 1 0.88796700 0.38796700 0.00000000 1
B B2 1 0.61203300 0.88796700 0.00000000 1
B B3 1 0.38796700 0.11203300 0.00000000 1
Mo Mo4 1 0.50000000 0.50000000 0.00000000 1
Mo Mo5 1 0.00000000 0.00000000 0.00000000 1
Mo Mo6 1 0.67174300 0.17174300 0.50000000 1
Mo Mo7 1 0.32825700 0.82825700 0.50000000 1
Mo Mo8 1 0.17174300 0.32825700 0.50000000 1
Mo Mo9 1 0.82825700 0.67174300 0.50000000 1
|
# generated using pymatgen
data_B2Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06520900
_cell_length_b 6.06520900
_cell_length_c 3.14376400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2Mo3
_chemical_formula_sum 'B4 Mo6'
_cell_volume 115.64889244
_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
B B0 1 0.61203300 0.11203300 0.00000000 1.0
B B1 1 0.38796700 0.88796700 0.00000000 1.0
B B2 1 0.88796700 0.61203300 0.00000000 1.0
B B3 1 0.11203300 0.38796700 0.00000000 1.0
Mo Mo4 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo5 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo6 1 0.17174300 0.67174300 0.50000000 1.0
Mo Mo7 1 0.82825700 0.32825700 0.50000000 1.0
Mo Mo8 1 0.32825700 0.17174300 0.50000000 1.0
Mo Mo9 1 0.67174300 0.82825700 0.50000000 1.0
|
[
[
-4.160759298185463e-17,
0.679503559897,
3.7121080598970004
],
[
-3.297793464186313e-16,
5.385705440103,
2.3531009401030003
],
[
-2.2730106268209757e-16,
3.712108059897,
5.385705440103
],
[
-1.4408587671838835e-16,
2.3531009401030003,
0.6795035598970002
],
[
-1.85693469700243e-16,
3.0326045,
3.0326045
],
[
0,
0,
0
],
[
1.5718819999999996,
4.074261689287,
1.0416571892870004
],
[
1.5718819999999998,
1.9909473107130002,
5.023551810713
],
[
1.571882,
1.0416571892870001,
1.9909473107130005
],
[
1.5718819999999998,
5.023551810713,
4.074261689287001
]
] |
[
[
3.143764,
0,
1.92500025993734e-16
],
[
-3.71386939400486e-16,
6.065209,
3.71386939400486e-16
],
[
0,
0,
6.065209
]
] |
[
5,
5,
5,
5,
42,
42,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.370319
| 0
| 0.031352
| 127
| 127
|
[
"B",
"Mo"
] |
mp-22531
|
mp-22531
|
Ba2GdNbO6
|
# generated using pymatgen
data_Ba2GdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07866274
_cell_length_b 6.07866274
_cell_length_c 6.07866274
_cell_angle_alpha 120.11617042
_cell_angle_beta 120.11617042
_cell_angle_gamma 89.79890443
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GdNbO6
_chemical_formula_sum 'Ba2 Gd1 Nb1 O6'
_cell_volume 158.54151125
_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 0.25000000 0.75000000 0.50000000 1
Ba Ba1 1 0.75000000 0.25000000 0.50000000 1
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.70453800 0.76448500 0.46902400 1
O O5 1 0.76448500 0.29546200 0.05994700 1
O O6 1 0.23551500 0.70453800 0.94005300 1
O O7 1 0.29546200 0.23551500 0.53097600 1
O O8 1 0.26375600 0.26375600 0.00000000 1
O O9 1 0.73624400 0.73624400 0.00000000 1
|
# generated using pymatgen
data_Ba2GdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06798600
_cell_length_b 6.06798600
_cell_length_c 8.61160000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GdNbO6
_chemical_formula_sum 'Ba4 Gd2 Nb2 O12'
_cell_volume 317.08302271
_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 1 0.00000000 0.50000000 0.25000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.25000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.75000000 1.0
Ba Ba3 1 0.00000000 0.50000000 0.75000000 1.0
Gd Gd4 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd5 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb6 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.20453850 0.73551450 0.50000000 1.0
O O9 1 0.76448550 0.70453850 0.00000000 1.0
O O10 1 0.23551450 0.29546150 0.00000000 1.0
O O11 1 0.29546150 0.76448550 0.00000000 1.0
O O12 1 0.00000000 0.00000000 0.26375600 1.0
O O13 1 0.50000000 0.50000000 0.23624400 1.0
O O14 1 0.70453850 0.23551450 0.00000000 1.0
O O15 1 0.26448550 0.20453850 0.50000000 1.0
O O16 1 0.73551450 0.79546150 0.50000000 1.0
O O17 1 0.79546150 0.26448550 0.50000000 1.0
O O18 1 0.50000000 0.50000000 0.76375600 1.0
O O19 1 0.00000000 0.00000000 0.73624400 1.0
|
[
[
0.006144393791584379,
3.720207036560599,
0.010667362070559072
],
[
3.507450212369024,
1.2400690121868663,
0.010667361869737046
],
[
0,
0,
0
],
[
1.7567973030803041,
2.4801380243737325,
-3.0286640080298515
],
[
3.293677278607711,
1.1682144533447105,
3.2315550031665916
],
[
2.790668424469199,
3.4947029668324414,
-4.449177087080075
],
[
0.722926181691409,
1.4655730819150234,
-1.6081509289796274
],
[
0.2199173275528972,
3.7920615954027546,
-3.2102202792262946
],
[
0.9267316589424973,
1.3083025695134363,
1.6089109310990366
],
[
2.5868629472181106,
3.651973479234029,
-1.5875762071587405
]
] |
[
[
5.258103121657744,
0,
-3.0286640082306735
],
[
-1.7445085154971354,
4.960276048747465,
-3.02866400782903
],
[
0,
0,
6.0786627399999995
]
] |
[
56,
56,
64,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.423957
| 2.7024
| 0
| 87
| 87
|
[
"Ba",
"Gd",
"Nb",
"O"
] |
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