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-1188599
|
mp-1188599
|
Gd3Sb4Au3
|
# generated using pymatgen
data_Gd3Sb4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66466557
_cell_length_b 8.66466557
_cell_length_c 8.66466557
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3Sb4Au3
_chemical_formula_sum 'Gd6 Sb8 Au6'
_cell_volume 500.76448930
_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
Gd Gd0 1 0.87500000 0.25000000 0.12500000 1
Gd Gd1 1 0.62500000 0.75000000 0.37500000 1
Gd Gd2 1 0.25000000 0.12500000 0.87500000 1
Gd Gd3 1 0.75000000 0.37500000 0.62500000 1
Gd Gd4 1 0.12500000 0.87500000 0.25000000 1
Gd Gd5 1 0.37500000 0.62500000 0.75000000 1
Sb Sb6 1 0.67340100 0.50000000 0.00000000 1
Sb Sb7 1 0.50000000 0.00000000 0.67340100 1
Sb Sb8 1 0.00000000 0.67340100 0.50000000 1
Sb Sb9 1 0.82659900 0.82659900 0.82659900 1
Sb Sb10 1 0.50000000 0.00000000 0.17340100 1
Sb Sb11 1 0.17340100 0.50000000 0.00000000 1
Sb Sb12 1 0.00000000 0.17340100 0.50000000 1
Sb Sb13 1 0.32659900 0.32659900 0.32659900 1
Au Au14 1 0.37500000 0.25000000 0.62500000 1
Au Au15 1 0.12500000 0.75000000 0.87500000 1
Au Au16 1 0.25000000 0.62500000 0.37500000 1
Au Au17 1 0.75000000 0.87500000 0.12500000 1
Au Au18 1 0.62500000 0.37500000 0.25000000 1
Au Au19 1 0.87500000 0.12500000 0.75000000 1
|
# generated using pymatgen
data_Gd3Sb4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00509400
_cell_length_b 10.00509400
_cell_length_c 10.00509400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3Sb4Au3
_chemical_formula_sum 'Gd12 Sb16 Au12'
_cell_volume 1001.52897833
_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
Gd Gd0 1 0.37500000 0.50000000 0.75000000 1.0
Gd Gd1 1 0.12500000 0.50000000 0.25000000 1.0
Gd Gd2 1 0.50000000 0.75000000 0.37500000 1.0
Gd Gd3 1 0.50000000 0.25000000 0.12500000 1.0
Gd Gd4 1 0.75000000 0.37500000 0.50000000 1.0
Gd Gd5 1 0.25000000 0.12500000 0.50000000 1.0
Gd Gd6 1 0.87500000 0.00000000 0.25000000 1.0
Gd Gd7 1 0.62500000 0.00000000 0.75000000 1.0
Gd Gd8 1 0.00000000 0.25000000 0.87500000 1.0
Gd Gd9 1 0.00000000 0.75000000 0.62500000 1.0
Gd Gd10 1 0.25000000 0.87500000 0.00000000 1.0
Gd Gd11 1 0.75000000 0.62500000 0.00000000 1.0
Sb Sb12 1 0.08670050 0.58670050 0.91329950 1.0
Sb Sb13 1 0.58670050 0.91329950 0.08670050 1.0
Sb Sb14 1 0.91329950 0.08670050 0.58670050 1.0
Sb Sb15 1 0.41329950 0.41329950 0.41329950 1.0
Sb Sb16 1 0.33670050 0.16329950 0.83670050 1.0
Sb Sb17 1 0.83670050 0.33670050 0.16329950 1.0
Sb Sb18 1 0.16329950 0.83670050 0.33670050 1.0
Sb Sb19 1 0.16329950 0.16329950 0.16329950 1.0
Sb Sb20 1 0.58670050 0.08670050 0.41329950 1.0
Sb Sb21 1 0.08670050 0.41329950 0.58670050 1.0
Sb Sb22 1 0.41329950 0.58670050 0.08670050 1.0
Sb Sb23 1 0.91329950 0.91329950 0.91329950 1.0
Sb Sb24 1 0.83670050 0.66329950 0.33670050 1.0
Sb Sb25 1 0.33670050 0.83670050 0.66329950 1.0
Sb Sb26 1 0.66329950 0.33670050 0.83670050 1.0
Sb Sb27 1 0.66329950 0.66329950 0.66329950 1.0
Au Au28 1 0.37500000 0.00000000 0.25000000 1.0
Au Au29 1 0.12500000 0.00000000 0.75000000 1.0
Au Au30 1 0.00000000 0.25000000 0.37500000 1.0
Au Au31 1 0.00000000 0.75000000 0.12500000 1.0
Au Au32 1 0.25000000 0.37500000 0.00000000 1.0
Au Au33 1 0.75000000 0.12500000 0.00000000 1.0
Au Au34 1 0.87500000 0.50000000 0.75000000 1.0
Au Au35 1 0.62500000 0.50000000 0.25000000 1.0
Au Au36 1 0.50000000 0.75000000 0.87500000 1.0
Au Au37 1 0.50000000 0.25000000 0.62500000 1.0
Au Au38 1 0.75000000 0.87500000 0.50000000 1.0
Au Au39 1 0.25000000 0.62500000 0.50000000 1.0
|
[
[
6.637414097653136,
0.8843337265738925,
3.610277319792888
],
[
3.5739922064286116,
2.6530011797216786,
-0.722055464726906
],
[
-2.220446049250313e-16,
1.768667453147786,
2.1661663925
],
[
-1.5543122344752192e-15,
5.306002359443358,
-2.1661663924999996
],
[
3.573992206428612,
4.421668632869464,
3.6102773202730942
],
[
-1.531710945612263,
6.1903360860172505,
2.1661663927401027
],
[
6.12684378244905,
3.5373349062955715,
1.502461673543158
],
[
1.3340140350027179,
2.310580086122455,
5.275623154956364
],
[
3.3762952958190677,
1.2267548201731167,
2.3874012979695602
],
[
-2.668028070005437,
7.074669812591143,
-3.3890424144162976
],
[
3.376295295819067,
5.847914992418026,
-1.9449314870304402
],
[
6.12684378244905,
3.5373349062955715,
-2.8298711114568413
],
[
1.3340140350027174,
4.764089726468689,
0.9432903699563635
],
[
1.4165344516272622,
7.074669812591144,
3.831512226610095
],
[
0.5105703152040869,
4.421668632869465,
3.610277320753299
],
[
-2.5528515760204384,
6.19033608601725,
-0.7220554637664951
],
[
4.0845625216327,
1.768667453147785,
5.054388248526394
],
[
4.084562521632698,
5.306002359443357,
0.7220554635263939
],
[
5.616273467244962,
0.8843337265738929,
0.7220554632862899
],
[
0.5105703152040871,
2.653001179721679,
-0.7220554642467005
]
] |
[
[
8.1691250432654,
0,
-2.8882218579472148
],
[
-4.084562521632701,
7.074669812591144,
-2.888221856026393
],
[
0,
0,
8.66466557
]
] |
[
64,
64,
64,
64,
64,
64,
51,
51,
51,
51,
51,
51,
51,
51,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.920995
| 0.5484
| 0
| 220
| 220
|
[
"Au",
"Gd",
"Sb"
] |
mp-1095151
|
mp-1095151
|
BaCdAsF
|
# generated using pymatgen
data_BaCdAsF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48315500
_cell_length_b 4.48315500
_cell_length_c 9.65335500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdAsF
_chemical_formula_sum 'Ba2 Cd2 As2 F2'
_cell_volume 194.01968104
_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 0.84507900 1
Ba Ba1 1 0.50000000 0.00000000 0.15492100 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Cd Cd3 1 0.00000000 0.00000000 0.50000000 1
As As4 1 0.00000000 0.50000000 0.32194400 1
As As5 1 0.50000000 0.00000000 0.67805600 1
F F6 1 0.50000000 0.50000000 0.00000000 1
F F7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BaCdAsF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48315500
_cell_length_b 4.48315500
_cell_length_c 9.65335500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdAsF
_chemical_formula_sum 'Ba2 Cd2 As2 F2'
_cell_volume 194.01968104
_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 0.84507900 1.0
Ba Ba1 1 0.50000000 0.00000000 0.15492100 1.0
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd3 1 0.00000000 0.00000000 0.50000000 1.0
As As4 1 0.00000000 0.50000000 0.32194400 1.0
As As5 1 0.50000000 0.00000000 0.67805600 1.0
F F6 1 0.50000000 0.50000000 0.00000000 1.0
F F7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.372570355207863e-16,
2.2415775,
8.157847590045
],
[
2.2415775,
0,
1.495507409955
],
[
2.2415775,
2.2415775,
4.8266775
],
[
0,
0,
4.8266775
],
[
-1.372570355207863e-16,
2.2415775,
3.10783972212
],
[
2.2415775,
0,
6.54551527788
],
[
2.2415775,
2.2415775,
2.745140710415726e-16
],
[
0,
0,
0
]
] |
[
[
4.483155,
0,
2.745140710415726e-16
],
[
-2.745140710415726e-16,
4.483155,
2.745140710415726e-16
],
[
0,
0,
9.653355
]
] |
[
56,
56,
48,
48,
33,
33,
9,
9
] |
[
1,
1,
1
] | -1.96102
| 0.9586
| 0
| 129
| 129
|
[
"As",
"Ba",
"Cd",
"F"
] |
mp-6984
|
mp-6984
|
K2SiAs2
|
# generated using pymatgen
data_K2SiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24891628
_cell_length_b 8.24891628
_cell_length_c 8.24891628
_cell_angle_alpha 134.05713554
_cell_angle_beta 129.21854552
_cell_angle_gamma 70.87346711
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SiAs2
_chemical_formula_sum 'K4 Si2 As4'
_cell_volume 306.11841889
_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 0.02177200 0.85688300 0.16488900 1
K K1 1 0.69199400 0.35688300 0.33511100 1
K K2 1 0.30800600 0.64311700 0.66488900 1
K K3 1 0.97822800 0.14311700 0.83511100 1
Si Si4 1 0.50000000 0.25000000 0.75000000 1
Si Si5 1 0.50000000 0.75000000 0.25000000 1
As As6 1 0.76606800 0.60090500 0.16516300 1
As As7 1 0.43574300 0.10090500 0.33483700 1
As As8 1 0.56425700 0.89909500 0.66516300 1
As As9 1 0.23393200 0.39909500 0.83483700 1
|
# generated using pymatgen
data_K2SiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43864400
_cell_length_b 7.07408800
_cell_length_c 13.44171200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SiAs2
_chemical_formula_sum 'K8 Si4 As8'
_cell_volume 612.23683808
_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 0.00000000 0.16488900 0.85688300 1.0
K K1 1 0.50000000 0.83511100 0.85688300 1.0
K K2 1 0.00000000 0.66488900 0.64311700 1.0
K K3 1 0.50000000 0.33511100 0.64311700 1.0
K K4 1 0.50000000 0.66488900 0.35688300 1.0
K K5 1 0.00000000 0.33511100 0.35688300 1.0
K K6 1 0.50000000 0.16488900 0.14311700 1.0
K K7 1 0.00000000 0.83511100 0.14311700 1.0
Si Si8 1 0.25000000 0.50000000 0.00000000 1.0
Si Si9 1 0.75000000 0.50000000 0.00000000 1.0
Si Si10 1 0.75000000 0.00000000 0.50000000 1.0
Si Si11 1 0.25000000 0.00000000 0.50000000 1.0
As As12 1 0.00000000 0.16516300 0.60090500 1.0
As As13 1 0.50000000 0.83483700 0.60090500 1.0
As As14 1 0.00000000 0.66516300 0.89909500 1.0
As As15 1 0.50000000 0.33483700 0.89909500 1.0
As As16 1 0.50000000 0.66516300 0.10090500 1.0
As As17 1 0.00000000 0.33483700 0.10090500 1.0
As As18 1 0.50000000 0.16516300 0.39909500 1.0
As As19 1 0.00000000 0.83483700 0.39909500 1.0
|
[
[
-0.40937146165459154,
6.123790256702544,
-0.9657572513864577
],
[
3.416408863600379,
1.9281436861405759,
-0.18919073831017075
],
[
1.2258768679537781,
4.3319411373387595,
2.8919931698433143
],
[
5.051657193208749,
0.1362945667767922,
3.6685596829196023
],
[
0.8391286939300564,
3.130042411739668,
6.104065158313196
],
[
3.8031570376241,
3.130042411739668,
-3.4012627267800526
],
[
2.065074812413006,
1.4644341629261677,
4.871763560869618
],
[
4.604374937064518,
3.53229668224198,
2.61337448959334
],
[
0.03791079448963826,
2.7277881412373564,
0.08942794193980365
],
[
2.5772109191411507,
4.795650660553168,
-2.168961129336475
]
] |
[
[
5.928056687388085,
0,
-2.512823210186499
],
[
-1.2857709558339292,
6.260084823479336,
-3.033290638280358
],
[
0,
0,
8.24891628
]
] |
[
19,
19,
19,
19,
14,
14,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.453539
| 1.1419
| 0
| 72
| 72
|
[
"As",
"K",
"Si"
] |
mp-1223689
|
mp-1223689
|
K2Cd3SnAs4
|
# generated using pymatgen
data_K2Cd3SnAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46235964
_cell_length_b 9.46235964
_cell_length_c 7.81685928
_cell_angle_alpha 65.88344627
_cell_angle_beta 65.88344627
_cell_angle_gamma 27.47165720
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Cd3SnAs4
_chemical_formula_sum 'K2 Cd3 Sn1 As4'
_cell_volume 292.91644222
_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 0.50711300 0.50711300 0.49224800 1
K K1 1 0.00470100 0.00470100 0.99700900 1
Cd Cd2 1 0.80505700 0.80505700 0.51721600 1
Cd Cd3 1 0.67757300 0.67757300 0.97444500 1
Cd Cd4 1 0.18326300 0.18326300 0.49850200 1
Sn Sn5 1 0.31293500 0.31293500 0.03189200 1
As As6 1 0.63235300 0.63235300 0.69730700 1
As As7 1 0.15159500 0.15159500 0.18684800 1
As As8 1 0.36803600 0.36803600 0.30046500 1
As As9 1 0.86327800 0.86327800 0.80406900 1
|
# generated using pymatgen
data_K2Cd3SnAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.38348799
_cell_length_b 4.49359200
_cell_length_c 7.81685928
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.87396832
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Cd3SnAs4
_chemical_formula_sum 'K4 Cd6 Sn2 As8'
_cell_volume 585.83288383
_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 0.00711300 0.50000000 0.50775200 1.0
K K1 1 0.00470100 0.00000000 0.00299100 1.0
K K2 1 0.50711300 0.00000000 0.50775200 1.0
K K3 1 0.50470100 0.50000000 0.00299100 1.0
Cd Cd4 1 0.30505700 0.50000000 0.48278400 1.0
Cd Cd5 1 0.17757300 0.50000000 0.02555500 1.0
Cd Cd6 1 0.18326300 0.00000000 0.50149800 1.0
Cd Cd7 1 0.80505700 0.00000000 0.48278400 1.0
Cd Cd8 1 0.67757300 0.00000000 0.02555500 1.0
Cd Cd9 1 0.68326300 0.50000000 0.50149800 1.0
Sn Sn10 1 0.31293500 0.00000000 0.96810800 1.0
Sn Sn11 1 0.81293500 0.50000000 0.96810800 1.0
As As12 1 0.13235300 0.50000000 0.30269300 1.0
As As13 1 0.15159500 0.00000000 0.81315200 1.0
As As14 1 0.36803600 0.00000000 0.69953500 1.0
As As15 1 0.36327800 0.50000000 0.19593100 1.0
As As16 1 0.63235300 0.00000000 0.30269300 1.0
As As17 1 0.65159500 0.50000000 0.81315200 1.0
As As18 1 0.86803600 0.50000000 0.69953500 1.0
As As19 1 0.86327800 0.00000000 0.19593100 1.0
|
[
[
1.7671873581556592,
3.4908899076682296,
7.229643364752309
],
[
3.566183059442159,
7.070518632791588,
5.127056459092029
],
[
0.4471454756850412,
3.6679562222386504,
1.8292923534373926
],
[
0.646659586542627,
6.910500837134468,
2.645513599633606
],
[
3.1759356243264514,
3.535241587070801,
3.5305365615977324
],
[
2.974194568669344,
0.22616945307112496,
2.7052047835616295
],
[
1.0604130888364405,
4.945112969166782,
4.338197880503172
],
[
3.557480590168251,
1.3250755665193017,
5.091454263912939
],
[
2.523996508876773,
2.1308166536126802,
0.8634241705537447
],
[
-0.030943024025153445,
5.702240247129263,
-0.12658931001084603
]
] |
[
[
4.3650789919014885,
0,
-1.0669838085579562
],
[
-0.7807108021275646,
7.091729997213252,
-3.1939231821365373
],
[
0,
0,
9.46235964
]
] |
[
19,
19,
48,
48,
48,
50,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.311144
| 0
| 0
| 8
| 8
|
[
"As",
"Cd",
"K",
"Sn"
] |
mp-1227816
|
mp-1227816
|
Ca3Mg2Ni13
|
# generated using pymatgen
data_Ca3Mg2Ni13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.30667083
_cell_length_b 12.30667083
_cell_length_c 12.30667090
_cell_angle_alpha 23.07990153
_cell_angle_beta 23.07990153
_cell_angle_gamma 23.07990364
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Mg2Ni13
_chemical_formula_sum 'Ca3 Mg2 Ni13'
_cell_volume 251.41248266
_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 0.50000000 0.50000000 0.50000000 1
Ca Ca1 1 0.95736100 0.95736100 0.95736100 1
Ca Ca2 1 0.04263900 0.04263900 0.04263900 1
Mg Mg3 1 0.59271900 0.59271900 0.59271900 1
Mg Mg4 1 0.40728100 0.40728100 0.40728100 1
Ni Ni5 1 0.83402500 0.83402500 0.83402500 1
Ni Ni6 1 0.16597500 0.16597500 0.16597500 1
Ni Ni7 1 0.05575200 0.55274100 0.05575200 1
Ni Ni8 1 0.05575200 0.05575200 0.55274100 1
Ni Ni9 1 0.55274100 0.05575200 0.05575200 1
Ni Ni10 1 0.94424800 0.44725900 0.94424800 1
Ni Ni11 1 0.94424800 0.94424800 0.44725900 1
Ni Ni12 1 0.44725900 0.94424800 0.94424800 1
Ni Ni13 1 0.72263400 0.72263400 0.72263400 1
Ni Ni14 1 0.27736600 0.27736600 0.27736600 1
Ni Ni15 1 0.50000000 0.50000000 0.00000000 1
Ni Ni16 1 0.00000000 0.50000000 0.50000000 1
Ni Ni17 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ca3Mg2Ni13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92392779
_cell_length_b 4.92392779
_cell_length_c 35.92147178
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Mg2Ni13
_chemical_formula_sum 'Ca9 Mg6 Ni39'
_cell_volume 754.23747046
_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
Ca Ca0 1 0.33333333 0.66666667 0.16666667 1.0
Ca Ca1 1 0.66666667 0.33333333 0.29069433 1.0
Ca Ca2 1 0.00000000 0.00000000 0.04263900 1.0
Ca Ca3 1 1.00000000 1.00000000 0.50000000 1.0
Ca Ca4 1 0.33333333 0.66666667 0.62402767 1.0
Ca Ca5 1 0.66666667 0.33333333 0.37597233 1.0
Ca Ca6 1 0.66666667 0.33333333 0.83333333 1.0
Ca Ca7 1 0.00000000 0.00000000 0.95736100 1.0
Ca Ca8 1 0.33333333 0.66666667 0.70930567 1.0
Mg Mg9 1 0.33333333 0.66666667 0.25938567 1.0
Mg Mg10 1 0.33333333 0.66666667 0.07394767 1.0
Mg Mg11 1 0.00000000 0.00000000 0.59271900 1.0
Mg Mg12 1 0.00000000 0.00000000 0.40728100 1.0
Mg Mg13 1 0.66666667 0.33333333 0.92605233 1.0
Mg Mg14 1 0.66666667 0.33333333 0.74061433 1.0
Ni Ni15 1 0.66666667 0.33333333 0.16735833 1.0
Ni Ni16 1 0.00000000 0.00000000 0.16597500 1.0
Ni Ni17 1 0.83433700 0.16566300 0.22141500 1.0
Ni Ni18 1 0.83433700 0.66867400 0.22141500 1.0
Ni Ni19 1 0.33132600 0.16566300 0.22141500 1.0
Ni Ni20 1 0.83232967 0.16767033 0.11191833 1.0
Ni Ni21 1 0.83232967 0.66465933 0.11191833 1.0
Ni Ni22 1 0.33534067 0.16767033 0.11191833 1.0
Ni Ni23 1 0.66666667 0.33333333 0.05596733 1.0
Ni Ni24 1 0.00000000 0.00000000 0.27736600 1.0
Ni Ni25 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni26 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni27 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni28 1 0.33333333 0.66666667 0.50069167 1.0
Ni Ni29 1 0.66666667 0.33333333 0.49930833 1.0
Ni Ni30 1 0.50100367 0.49899633 0.55474833 1.0
Ni Ni31 1 0.50100367 0.00200733 0.55474833 1.0
Ni Ni32 1 0.99799267 0.49899633 0.55474833 1.0
Ni Ni33 1 0.49899633 0.50100367 0.44525167 1.0
Ni Ni34 1 0.49899633 0.99799267 0.44525167 1.0
Ni Ni35 1 0.00200733 0.50100367 0.44525167 1.0
Ni Ni36 1 0.33333333 0.66666667 0.38930067 1.0
Ni Ni37 1 0.66666667 0.33333333 0.61069933 1.0
Ni Ni38 1 0.16666667 0.33333333 0.33333333 1.0
Ni Ni39 1 0.66666667 0.83333333 0.33333333 1.0
Ni Ni40 1 0.16666667 0.83333333 0.33333333 1.0
Ni Ni41 1 0.00000000 0.00000000 0.83402500 1.0
Ni Ni42 1 0.33333333 0.66666667 0.83264167 1.0
Ni Ni43 1 0.16767033 0.83232967 0.88808167 1.0
Ni Ni44 1 0.16767033 0.33534067 0.88808167 1.0
Ni Ni45 1 0.66465933 0.83232967 0.88808167 1.0
Ni Ni46 1 0.16566300 0.83433700 0.77858500 1.0
Ni Ni47 1 0.16566300 0.33132600 0.77858500 1.0
Ni Ni48 1 0.66867400 0.83433700 0.77858500 1.0
Ni Ni49 1 0.00000000 0.00000000 0.72263400 1.0
Ni Ni50 1 0.33333333 0.66666667 0.94403267 1.0
Ni Ni51 1 0.83333333 0.66666667 0.66666667 1.0
Ni Ni52 1 0.33333333 0.16666667 0.66666667 1.0
Ni Ni53 1 0.83333333 0.16666667 0.66666667 1.0
|
[
[
3.5680133425464913,
2.1172571704132426,
7.1383729415483135
],
[
6.831753643267303,
4.053958883847985,
3.4603053774076704
],
[
0.3042730418256797,
0.18055545697850056,
10.816440505688956
],
[
4.229658600761628,
2.5098771055803333,
3.897849666374749
],
[
2.9063680843313553,
1.7246372352461519,
10.378896216721875
],
[
5.951624656034675,
3.53169082310781,
7.770890895659659
],
[
1.184402029058308,
0.702823517718676,
6.505854987436963
],
[
2.7955178096970346,
0.23608264352975827,
4.731414706374206
],
[
0.397847759747304,
0.23608264352975827,
4.241861908487103
],
[
1.54670447599525,
2.3405896912627724,
4.731414706374206
],
[
4.340508875395949,
3.998431697296728,
9.545331176722417
],
[
6.738178925345679,
3.9984316972967275,
10.03488397460952
],
[
5.589322209097733,
1.8939246495637132,
9.545331176722417
],
[
5.156735507555482,
3.0600040361688063,
11.663999407883246
],
[
1.9792911775375002,
1.1745103046576788,
2.612746475213379
],
[
3.5680133425464913,
2.1172571704132426,
0.985037491548312
],
[
2.4121962960445105,
3.539901011856184e-17,
0.4925187457741567
],
[
1.155817046501981,
2.117257170413243,
0.4925187457741567
]
] |
[
[
4.824392592089021,
0,
0.9850374915483107
],
[
2.311634093003962,
4.234514340826486,
0.9850374915483107
],
[
0,
0,
12.3066709
]
] |
[
20,
20,
20,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.170777
| 0
| 0.008575
| 166
| 166
|
[
"Ca",
"Mg",
"Ni"
] |
mp-862287
|
mp-862287
|
BeAlRh2
|
# generated using pymatgen
data_BeAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11289649
_cell_length_b 4.11289649
_cell_length_c 4.11289649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAlRh2
_chemical_formula_sum 'Be1 Al1 Rh2'
_cell_volume 49.19583564
_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
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_BeAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81651400
_cell_length_b 5.81651400
_cell_length_c 5.81651400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAlRh2
_chemical_formula_sum 'Be4 Al4 Rh8'
_cell_volume 196.78334225
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1.0
Be Be1 1 0.00000000 0.50000000 0.50000000 1.0
Be Be2 1 0.50000000 0.00000000 0.50000000 1.0
Be Be3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.3745818956505667,
1.679082960897323,
4.112896489999999
],
[
3.56187284347585,
2.5186244413459846,
6.169344734999999
],
[
1.1872909478252833,
0.8395414804486615,
2.0564482449999995
]
] |
[
[
3.5618728434758506,
0,
2.0564482449999995
],
[
1.1872909478252829,
3.358165921794646,
2.0564482449999995
],
[
0,
0,
4.11289649
]
] |
[
4,
13,
45,
45
] |
[
1,
1,
1
] | -0.868894
| 0
| 0
| 225
| 225
|
[
"Be",
"Al",
"Rh"
] |
mp-862446
|
mp-862446
|
TaAlRu2
|
# generated using pymatgen
data_TaAlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37990426
_cell_length_b 4.37990426
_cell_length_c 4.37990426
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlRu2
_chemical_formula_sum 'Ta1 Al1 Ru2'
_cell_volume 59.41264032
_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 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TaAlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19412001
_cell_length_b 6.19412001
_cell_length_c 6.19412001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlRu2
_chemical_formula_sum 'Ta4 Al4 Ru8'
_cell_volume 237.65056202
_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 0.00000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta2 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.5287389035357886,
1.7880884265403914,
4.37990426
],
[
3.7931083553036826,
2.6821326398105865,
6.56985639
],
[
1.264369451767894,
0.894044213270195,
2.18995213
]
] |
[
[
3.7931083553036826,
0,
2.1899521300000004
],
[
1.2643694517678943,
3.576176853080782,
2.1899521300000004
],
[
0,
0,
4.379904259999999
]
] |
[
73,
13,
44,
44
] |
[
1,
1,
1
] | -0.747777
| 0.0336
| 0
| 225
| 225
|
[
"Ta",
"Al",
"Ru"
] |
mp-760397
|
mp-760397
|
LiCoCuO4
|
# generated using pymatgen
data_LiCoCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82749200
_cell_length_b 5.00246500
_cell_length_c 5.23089502
_cell_angle_alpha 67.11207463
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoCuO4
_chemical_formula_sum 'Li1 Co1 Cu1 O4'
_cell_volume 68.16275671
_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
Co Co1 1 0.50000000 0.00000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
O O3 1 0.00000000 0.76515200 0.72352900 1
O O4 1 0.50000000 0.25287800 0.69213400 1
O O5 1 0.00000000 0.23484800 0.27647100 1
O O6 1 0.50000000 0.74712200 0.30786600 1
|
# generated using pymatgen
data_LiCoCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00246500
_cell_length_b 2.82749200
_cell_length_c 5.23089502
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.88792537
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoCuO4
_chemical_formula_sum 'Li1 Co1 Cu1 O4'
_cell_volume 68.16275673
_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 1.0
Co Co1 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1.0
O O3 1 0.23484800 0.00000000 0.72352900 1.0
O O4 1 0.74712200 0.50000000 0.69213400 1.0
O O5 1 0.76515200 0.00000000 0.27647100 1.0
O O6 1 0.25287800 0.50000000 0.30786600 1.0
|
[
[
1.4137459999999997,
2.3043039367778375,
-0.9728038784906288
],
[
1.413746,
0,
2.61544751
],
[
2.827492,
2.3043039367778375,
1.6426436315093715
],
[
2.827492,
1.0823223418888028,
3.327782152414046
],
[
1.4137459999999997,
3.4431923317066633,
2.166873935161329
],
[
2.827492,
3.5262855316668715,
-0.04249488939530284
],
[
1.413746,
1.1654155418490122,
1.1184133278574133
]
] |
[
[
2.827492,
0,
1.731339513707374e-16
],
[
-2.8219584404376237e-16,
4.608607873555675,
-1.9456077569812578
],
[
0,
0,
5.23089502
]
] |
[
3,
27,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.255406
| 0
| 0.065234
| 10
| 10
|
[
"Co",
"Cu",
"Li",
"O"
] |
mp-1209828
|
mp-1209828
|
PW3
|
# generated using pymatgen
data_PW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39944186
_cell_length_b 7.39944186
_cell_length_c 7.39944186
_cell_angle_alpha 96.19611261
_cell_angle_beta 96.19611261
_cell_angle_gamma 141.64085692
_symmetry_Int_Tables_number 1
_chemical_formula_structural PW3
_chemical_formula_sum 'P4 W12'
_cell_volume 237.46511038
_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
P P0 1 0.29238500 0.00000000 0.29238500 1
P P1 1 0.70761500 0.00000000 0.70761500 1
P P2 1 0.00000000 0.70761500 0.70761500 1
P P3 1 0.00000000 0.29238500 0.29238500 1
W W4 1 0.36236200 0.36236200 0.18828900 1
W W5 1 0.17407200 0.17407200 0.81171100 1
W W6 1 0.82592800 0.63763800 0.00000000 1
W W7 1 0.63763800 0.82592800 0.00000000 1
W W8 1 0.57352100 0.57352100 0.60126600 1
W W9 1 0.97225500 0.97225500 0.39873400 1
W W10 1 0.02774500 0.42647900 0.00000000 1
W W11 1 0.42647900 0.02774500 0.00000000 1
W W12 1 0.85414600 0.50000000 0.35414600 1
W W13 1 0.14585400 0.50000000 0.64585400 1
W W14 1 0.50000000 0.14585400 0.64585400 1
W W15 1 0.50000000 0.85414600 0.35414600 1
|
# generated using pymatgen
data_PW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.88355000
_cell_length_b 9.88355000
_cell_length_c 4.86187600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PW3
_chemical_formula_sum 'P8 W24'
_cell_volume 474.93022048
_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
P P0 1 0.50000000 0.79238500 0.50000000 1.0
P P1 1 0.50000000 0.20761500 0.50000000 1.0
P P2 1 0.70761500 0.00000000 0.00000000 1.0
P P3 1 0.29238500 0.00000000 0.00000000 1.0
P P4 1 0.00000000 0.29238500 0.00000000 1.0
P P5 1 0.00000000 0.70761500 0.00000000 1.0
P P6 1 0.20761500 0.50000000 0.50000000 1.0
P P7 1 0.79238500 0.50000000 0.50000000 1.0
W W8 1 0.09414450 0.09414450 0.73178250 1.0
W W9 1 0.40585550 0.40585550 0.23178250 1.0
W W10 1 0.40585550 0.59414450 0.76821750 1.0
W W11 1 0.09414450 0.90585550 0.26821750 1.0
W W12 1 0.30063300 0.30063300 0.72711200 1.0
W W13 1 0.19936700 0.19936700 0.22711200 1.0
W W14 1 0.19936700 0.80063300 0.77288800 1.0
W W15 1 0.30063300 0.69936700 0.27288800 1.0
W W16 1 0.50000000 0.85414600 0.00000000 1.0
W W17 1 0.50000000 0.14585400 0.00000000 1.0
W W18 1 0.64585400 0.00000000 0.50000000 1.0
W W19 1 0.35414600 0.00000000 0.50000000 1.0
W W20 1 0.59414450 0.59414450 0.23178250 1.0
W W21 1 0.90585550 0.90585550 0.73178250 1.0
W W22 1 0.90585550 0.09414450 0.26821750 1.0
W W23 1 0.59414450 0.40585550 0.76821750 1.0
W W24 1 0.80063300 0.80063300 0.22711200 1.0
W W25 1 0.69936700 0.69936700 0.72711200 1.0
W W26 1 0.69936700 0.30063300 0.27288800 1.0
W W27 1 0.80063300 0.19936700 0.77288800 1.0
W W28 1 0.00000000 0.35414600 0.50000000 1.0
W W29 1 0.00000000 0.64585400 0.50000000 1.0
W W30 1 0.14585400 0.50000000 0.00000000 1.0
W W31 1 0.85414600 0.50000000 0.00000000 1.0
|
[
[
3.920693088489942,
2.043398425127542,
3.527248369415653
],
[
2.9673228081263594,
4.9453268006109266,
6.268101047896588
],
[
6.216698387345338,
4.945326800610926,
4.3258842218472555
],
[
0.6713175092709629,
2.043398425127542,
5.469465195464984
],
[
1.2316576024985222,
1.3159000840290702,
7.827858083501591
],
[
3.527658309300859,
5.672825141709397,
1.22705047864672
],
[
5.224045752347246,
6.9887252257384676,
3.21035789559265
],
[
6.088675427822104,
6.988725225738467,
8.124068229273638
],
[
5.845115185791864,
4.202082861578865,
2.033147985892256
],
[
3.5491098868930866,
2.7866423641596016,
8.633953993445562
],
[
4.254401386509467,
6.9887252257384676,
5.928871501228359
],
[
0.1274053340381854,
7.461878970076465e-17,
2.9947253540583043
],
[
1.4828842062694194,
2.475029083794375,
3.1362848967818215
],
[
5.405131690346883,
4.513696141944092,
6.659064520530419
],
[
3.77888950515001,
4.513696141944092,
3.9349207492221883
],
[
3.1091263914662917,
2.475029083794375,
5.860428668090052
]
] |
[
[
4.592010597880174,
0,
1.597271704922124
],
[
2.296005298736128,
6.9887252257384676,
0.7986358523901169
],
[
0,
0,
7.39944186
]
] |
[
15,
15,
15,
15,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] |
[
1,
1,
1
] | -0.126504
| 0
| 0.057997
| 121
| 121
|
[
"P",
"W"
] |
mp-10572
|
mp-10572
|
NaPN2
|
# generated using pymatgen
data_NaPN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99877372
_cell_length_b 4.99877372
_cell_length_c 4.99877372
_cell_angle_alpha 120.05255935
_cell_angle_beta 120.05255935
_cell_angle_gamma 89.90898861
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPN2
_chemical_formula_sum 'Na2 P2 N4'
_cell_volume 88.25304273
_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 0.00000000 1
Na Na1 1 0.25000000 0.75000000 0.50000000 1
P P2 1 0.75000000 0.25000000 0.50000000 1
P P3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.87500000 0.00094700 0.62594700 1
N N5 1 0.99905300 0.62500000 0.87405300 1
N N6 1 0.37500000 0.24905300 0.37405300 1
N N7 1 0.75094700 0.12500000 0.12594700 1
|
# generated using pymatgen
data_NaPN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99480200
_cell_length_b 4.99480200
_cell_length_c 7.07494600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPN2
_chemical_formula_sum 'Na4 P4 N8'
_cell_volume 176.50608515
_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 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.75000000 1.0
Na Na2 1 0.00000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.25000000 1.0
P P4 1 0.50000000 0.00000000 0.75000000 1.0
P P5 1 0.00000000 0.00000000 0.00000000 1.0
P P6 1 0.00000000 0.50000000 0.25000000 1.0
P P7 1 0.50000000 0.50000000 0.50000000 1.0
N N8 1 0.75000000 0.87594700 0.87500000 1.0
N N9 1 0.62405300 0.25000000 0.62500000 1.0
N N10 1 0.25000000 0.12405300 0.87500000 1.0
N N11 1 0.37594700 0.75000000 0.62500000 1.0
N N12 1 0.25000000 0.37594700 0.37500000 1.0
N N13 1 0.12405300 0.75000000 0.12500000 1.0
N N14 1 0.75000000 0.62405300 0.37500000 1.0
N N15 1 0.87594700 0.25000000 0.12500000 1.0
|
[
[
1.4437833035202527,
2.040198197813673,
-2.4954167145800246
],
[
0.0022897369346282018,
3.0602972967205098,
0.003970145264849734
],
[
2.8852768701058764,
1.0200990989068366,
0.003970145575102002
],
[
0,
0,
0
],
[
3.4274861007189945,
1.016234963520177,
-1.5552872140796183
],
[
4.142772506381579,
0.5100495494534186,
0.9440996459973573
],
[
1.6211759877326337,
0.0038641353866591655,
0.3115490025198347
],
[
2.349672885590301,
2.5502477472670915,
0.31551914786283486
]
] |
[
[
4.326770436691501,
0,
-2.495416714269772
],
[
-1.4392038296509957,
4.0803963956273455,
-2.4954167148902764
],
[
0,
0,
4.99877372
]
] |
[
11,
11,
15,
15,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.813658
| 4.8677
| 0
| 122
| 122
|
[
"N",
"Na",
"P"
] |
mp-545665
|
mp-545665
|
WO3
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50815615
_cell_length_b 7.50815615
_cell_length_c 3.86255300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000129
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W3 O9'
_cell_volume 188.56959560
_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
W W0 1 0.00000000 0.50000000 0.00000000 1
W W1 1 0.50000000 0.00000000 0.00000000 1
W W2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.78607200 0.21392800 0.00000000 1
O O4 1 0.78607200 0.57214400 0.00000000 1
O O5 1 0.21392800 0.78607200 0.00000000 1
O O6 1 0.57214400 0.78607200 0.00000000 1
O O7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.50000000 0.50000000 0.50000000 1
O O9 1 0.00000000 0.50000000 0.50000000 1
O O10 1 0.42785600 0.21392800 0.00000000 1
O O11 1 0.21392800 0.42785600 0.00000000 1
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50815615
_cell_length_b 7.50815615
_cell_length_c 3.86255300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W3 O9'
_cell_volume 188.56959825
_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
W W0 1 0.00000000 0.50000000 0.00000000 1.0
W W1 1 0.50000000 0.00000000 0.00000000 1.0
W W2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.78607200 0.21392800 0.00000000 1.0
O O4 1 0.78607200 0.57214400 0.00000000 1.0
O O5 1 0.21392800 0.78607200 0.00000000 1.0
O O6 1 0.57214400 0.78607200 0.00000000 1.0
O O7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.50000000 0.50000000 0.50000000 1.0
O O9 1 0.00000000 0.50000000 0.50000000 1.0
O O10 1 0.42785600 0.21392800 0.00000000 1.0
O O11 1 0.21392800 0.42785600 0.00000000 1.0
|
[
[
2.489432566579874e-15,
6.502253876958245,
1.4639660239623709e-7
],
[
1.244716283289937e-15,
3.2511269384791226,
1.8770391106983002
],
[
1.244716283289937e-15,
3.2511269384791226,
5.6311171856983
],
[
5.325593301032993e-16,
1.3910141673899235,
2.4093072746041315
],
[
5.325593301032994e-16,
1.3910141673899235,
5.098848938032531
],
[
1.9568732364765745e-15,
5.111239709568321,
1.3447709467924702
],
[
3.862553000000001,
2.782028334779848,
6.263666474313338e-8
],
[
1.9312765000000014,
3.2511269384791226,
1.8770391106983004
],
[
1.9312765000000014,
3.2511269384791226,
5.6311171856983
],
[
1.9312765000000025,
6.502253876958245,
1.4639660239623709e-7
],
[
1.4243139063732754e-15,
3.7202255421783983,
3.754078158759937
],
[
1.956873236476575e-15,
5.111239709568322,
-1.3447707166359302
]
] |
[
[
3.862553,
0,
2.3651315839935034e-16
],
[
2.489432566579874e-15,
6.502253876958245,
-3.7540779286033974
],
[
0,
0,
7.50815615
]
] |
[
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.179941
| 1.1925
| 0.005007
| 191
| 191
|
[
"O",
"W"
] |
mp-1223563
|
mp-1223563
|
KMg3AlSi3O11F
|
# generated using pymatgen
data_KMg3AlSi3O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37204300
_cell_length_b 5.40331454
_cell_length_c 10.27904900
_cell_angle_alpha 94.52253464
_cell_angle_beta 95.77404528
_cell_angle_gamma 119.77367458
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg3AlSi3O11F
_chemical_formula_sum 'K1 Mg3 Al1 Si3 O11 F1'
_cell_volume 254.78547607
_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 0.93813200 0.93870000 0.81322900 1
Mg Mg1 1 0.44802700 0.44822000 0.34098100 1
Mg Mg2 1 0.78129700 0.11639700 0.34313300 1
Mg Mg3 1 0.11558600 0.77450700 0.33992700 1
Al Al4 1 0.53038400 0.20114000 0.61400700 1
Si Si5 1 0.20378100 0.53955600 0.61916500 1
Si Si6 1 0.35635700 0.68997700 0.06687000 1
Si Si7 1 0.69008600 0.35654200 0.06702200 1
O O8 1 0.47574700 0.14395000 0.43850200 1
O O9 1 0.15114900 0.48870500 0.45393900 1
O O10 1 0.50506900 0.00472700 0.00987500 1
O O11 1 0.00226800 0.50532000 0.00784000 1
O O12 1 0.41169100 0.73994300 0.22741400 1
O O13 1 0.74929500 0.41137600 0.22750000 1
O O14 1 0.37954600 0.87975400 0.67917700 1
O O15 1 0.89912400 0.39046900 0.67602200 1
O O16 1 0.38811700 0.40006400 0.67938500 1
O O17 1 0.50122100 0.50279000 0.00852900 1
O O18 1 0.08560400 0.08329800 0.24837300 1
F F19 1 0.80751700 0.80456400 0.43910900 1
|
# generated using pymatgen
data_KMg3AlSi3O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37204300
_cell_length_b 5.40331454
_cell_length_c 10.27904900
_cell_angle_alpha 94.52253464
_cell_angle_beta 95.77404528
_cell_angle_gamma 119.77367458
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg3AlSi3O11F
_chemical_formula_sum 'K1 Mg3 Al1 Si3 O11 F1'
_cell_volume 254.78547607
_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 0.93813200 0.93870000 0.81322900 1.0
Mg Mg1 1 0.44802700 0.44822000 0.34098100 1.0
Mg Mg2 1 0.78129700 0.11639700 0.34313300 1.0
Mg Mg3 1 0.11558600 0.77450700 0.33992700 1.0
Al Al4 1 0.53038400 0.20114000 0.61400700 1.0
Si Si5 1 0.20378100 0.53955600 0.61916500 1.0
Si Si6 1 0.35635700 0.68997700 0.06687000 1.0
Si Si7 1 0.69008600 0.35654200 0.06702200 1.0
O O8 1 0.47574700 0.14395000 0.43850200 1.0
O O9 1 0.15114900 0.48870500 0.45393900 1.0
O O10 1 0.50506900 0.00472700 0.00987500 1.0
O O11 1 0.00226800 0.50532000 0.00784000 1.0
O O12 1 0.41169100 0.73994300 0.22741400 1.0
O O13 1 0.74929500 0.41137600 0.22750000 1.0
O O14 1 0.37954600 0.87975400 0.67917700 1.0
O O15 1 0.89912400 0.39046900 0.67602200 1.0
O O16 1 0.38811700 0.40006400 0.67938500 1.0
O O17 1 0.50122100 0.50279000 0.00852900 1.0
O O18 1 0.08560400 0.08329800 0.24837300 1.0
F F19 1 0.80751700 0.80456400 0.43910900 1.0
|
[
[
2.442155851782964,
4.353295226790778,
7.45225971509843
],
[
1.1665233934409167,
2.0786555731886254,
3.071853183719287
],
[
3.8569481705628643,
0.5398002604802027,
3.0552311257637093
],
[
-1.5043023740128205,
3.5918372496176043,
3.101672253677366
],
[
2.283682756038134,
0.9328026013813756,
5.9390606884835595
],
[
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2.502233471168984,
6.024410364743037
],
[
0.014172605164652541,
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0.20079409833987394
],
[
2.7114673860069236,
1.6534916232560326,
0.16405267738000218
],
[
2.148355469244184,
0.6675794693688426,
4.188931420927873
],
[
-0.5311519199665531,
2.2664079512184805,
4.376155044274084
],
[
2.6865347993074353,
0.021921835024011942,
-0.17347677882168658
],
[
-1.3724129234424722,
2.3434613231084653,
-0.13593350705870688
],
[
0.1730183697389152,
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1.7998396558708891
],
[
2.8776862850827336,
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],
[
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],
[
3.73577387106506,
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6.296562468161019
],
[
0.9782606321635903,
1.8553283281248811,
6.603220536423597
],
[
1.3013167348919625,
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],
[
0.22930556052001444,
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2.471283142279409
],
[
2.111567973899638,
3.7312289558407326,
3.734403461199659
]
] |
[
[
5.344787320871738,
0,
-0.5404576657775498
],
[
-2.739917084394462,
4.637578807702971,
-0.4260577321948931
],
[
0,
0,
10.279049
]
] |
[
19,
12,
12,
12,
13,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -3.141046
| 0.0065
| 0.051742
| 1
| 1
|
[
"Al",
"F",
"K",
"Mg",
"O",
"Si"
] |
mp-1186351
|
mp-1186351
|
NdSmIn2
|
# generated using pymatgen
data_NdSmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54876308
_cell_length_b 5.54876308
_cell_length_c 5.54876308
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSmIn2
_chemical_formula_sum 'Nd1 Sm1 In2'
_cell_volume 120.80183941
_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 0.50000000 0.50000000 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_NdSmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84713600
_cell_length_b 7.84713600
_cell_length_c 7.84713600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSmIn2
_chemical_formula_sum 'Nd4 Sm4 In8'
_cell_volume 483.20735802
_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 0.00000000 0.50000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.2035798579074566,
2.2652730415989986,
5.54876308
],
[
0,
0,
0
],
[
4.805369786861185,
3.3979095623984987,
8.32314462
],
[
1.601789928953728,
1.1326365207994984,
2.77438154
]
] |
[
[
4.805369786861185,
0,
2.7743815400000003
],
[
1.6017899289537285,
4.530546083197998,
2.7743815400000003
],
[
0,
0,
5.54876308
]
] |
[
60,
62,
49,
49
] |
[
1,
1,
1
] | -0.468895
| 0
| 0.017728
| 225
| 225
|
[
"In",
"Nd",
"Sm"
] |
mp-1247082
|
mp-1247082
|
Mg2CrIn3S8
|
# generated using pymatgen
data_Mg2CrIn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59784269
_cell_length_b 7.56575219
_cell_length_c 7.59794008
_cell_angle_alpha 59.86656619
_cell_angle_beta 59.98817978
_cell_angle_gamma 59.86722452
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CrIn3S8
_chemical_formula_sum 'Mg2 Cr1 In3 S8'
_cell_volume 308.18247527
_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 0.87514200 0.87455600 0.87515600 1
Mg Mg1 1 0.12486500 0.12541700 0.12485200 1
Cr Cr2 1 0.50004600 0.99998800 0.50001600 1
In In3 1 0.49998200 0.50003400 0.49998600 1
In In4 1 0.49997000 0.50000700 0.99998800 1
In In5 1 0.99997600 0.50000200 0.50000700 1
S S6 1 0.73032000 0.76165000 0.73032600 1
S S7 1 0.26967200 0.23837700 0.72226700 1
S S8 1 0.25688700 0.72932300 0.25687200 1
S S9 1 0.72227800 0.23836700 0.26966400 1
S S10 1 0.74311300 0.27066300 0.74311300 1
S S11 1 0.27773300 0.76161200 0.73033800 1
S S12 1 0.26967400 0.23835900 0.26968600 1
S S13 1 0.73034500 0.76164000 0.27772800 1
|
# generated using pymatgen
data_Mg2CrIn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59789138
_cell_length_b 7.59789138
_cell_length_c 18.49541813
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CrIn3S8
_chemical_formula_sum 'Mg6 Cr3 In9 S24'
_cell_volume 924.65760808
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.54185667 1.0
Mg Mg1 1 0.00000000 0.00000000 0.12481000 1.0
Mg Mg2 1 0.00000000 0.00000000 0.87519000 1.0
Mg Mg3 1 0.66666667 0.33333333 0.45814333 1.0
Mg Mg4 1 0.66666667 0.33333333 0.20852333 1.0
Mg Mg5 1 0.33333333 0.66666667 0.79147667 1.0
Cr Cr6 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.66666667 0.33333333 0.83333333 1.0
Cr Cr8 1 0.33333333 0.66666667 0.16666667 1.0
In In9 1 0.16666667 0.83333333 0.33333333 1.0
In In10 1 0.66666667 0.83333333 0.33333333 1.0
In In11 1 0.16666667 0.33333333 0.33333333 1.0
In In12 1 0.83333333 0.16666667 0.66666667 1.0
In In13 1 0.33333333 0.16666667 0.66666667 1.0
In In14 1 0.83333333 0.66666667 0.66666667 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
In In16 1 0.00000000 0.50000000 0.00000000 1.0
In In17 1 0.50000000 0.00000000 0.00000000 1.0
S S18 1 0.15084600 0.84915400 0.57949200 1.0
S S19 1 0.30169200 0.15084600 0.42050800 1.0
S S20 1 0.00000000 0.00000000 0.25693433 1.0
S S21 1 0.84915400 0.69830800 0.42050800 1.0
S S22 1 0.33333333 0.66666667 0.40973233 1.0
S S23 1 0.48417933 0.96835867 0.24615867 1.0
S S24 1 0.18248733 0.81751267 0.08717467 1.0
S S25 1 0.03164133 0.51582067 0.24615867 1.0
S S26 1 0.81751267 0.18248733 0.91282533 1.0
S S27 1 0.96835867 0.48417933 0.75384133 1.0
S S28 1 0.66666667 0.33333333 0.59026767 1.0
S S29 1 0.51582067 0.03164133 0.75384133 1.0
S S30 1 1.00000000 0.00000000 0.74306567 1.0
S S31 1 0.15084600 0.30169200 0.57949200 1.0
S S32 1 0.84915400 0.15084600 0.42050800 1.0
S S33 1 0.69830800 0.84915400 0.57949200 1.0
S S34 1 0.48417933 0.51582067 0.24615867 1.0
S S35 1 0.63502533 0.81751267 0.08717467 1.0
S S36 1 0.33333333 0.66666667 0.92360100 1.0
S S37 1 0.18248733 0.36497467 0.08717467 1.0
S S38 1 0.66666667 0.33333333 0.07639900 1.0
S S39 1 0.81751267 0.63502533 0.91282533 1.0
S S40 1 0.51582067 0.48417933 0.75384133 1.0
S S41 1 0.36497467 0.18248733 0.91282533 1.0
|
[
[
4.377285773315291,
0.7739006051127606,
3.7572603473853032
],
[
4.3699214253928576,
5.424990922777406,
11.313719869366194
],
[
1.0887736981592844,
3.0993713766516495,
5.659754083804575
],
[
4.3736953473819895,
3.099557344885232,
7.535750359930821
],
[
6.5701395953136865,
0.00007438729343241565,
7.534613456278456
],
[
7.658709652289881,
3.0994271671217244,
5.627918865903677
],
[
2.0476305816628857,
1.6716932474382322,
3.886609030799122
],
[
2.117868856841095,
1.7216505139196312,
7.432493190534179
],
[
3.2148921718105448,
4.606606716191694,
9.32389699134212
],
[
3.1031215024945333,
4.527309861392083,
5.706530586930481
],
[
5.532253401139797,
1.5924273873442192,
5.747158748500372
],
[
5.644125039347499,
1.6716188601447977,
9.36445688787704
],
[
6.699745308477877,
4.527173484687456,
11.18455582011475
],
[
6.629636026428161,
4.477321600205087,
7.638613950640906
]
] |
[
[
6.570343433813572,
0,
3.7511589358800417
],
[
2.1769600246959797,
6.198941119419122,
3.753321743197613
],
[
0,
0,
7.56662754454783
]
] |
[
12,
12,
24,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.100704
| 1.1668
| 0.024084
| 166
| 166
|
[
"Cr",
"In",
"Mg",
"S"
] |
mp-1176805
|
mp-1176805
|
Li8VO6
|
# generated using pymatgen
data_Li8VO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92643693
_cell_length_b 5.92643693
_cell_length_c 5.92643701
_cell_angle_alpha 54.77234904
_cell_angle_beta 54.77234904
_cell_angle_gamma 54.77234248
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8VO6
_chemical_formula_sum 'Li8 V1 O6'
_cell_volume 129.26686747
_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 0.49180800 0.76454700 0.09890500 1
Li Li1 1 0.23545300 0.90109500 0.50819200 1
Li Li2 1 0.90109500 0.50819200 0.23545300 1
Li Li3 1 0.65836500 0.65836500 0.65836500 1
Li Li4 1 0.34163500 0.34163500 0.34163500 1
Li Li5 1 0.09890500 0.49180800 0.76454700 1
Li Li6 1 0.76454700 0.09890500 0.49180800 1
Li Li7 1 0.50819200 0.23545300 0.90109500 1
V V8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.62467300 0.90514700 0.23375900 1
O O10 1 0.09485300 0.76624100 0.37532700 1
O O11 1 0.76624100 0.37532700 0.09485300 1
O O12 1 0.23375900 0.62467300 0.90514700 1
O O13 1 0.90514700 0.23375900 0.62467300 1
O O14 1 0.37532700 0.09485300 0.76624100 1
|
# generated using pymatgen
data_Li8VO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45215032
_cell_length_b 5.45215032
_cell_length_c 15.06406526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8VO6
_chemical_formula_sum 'Li24 V3 O18'
_cell_volume 387.80058698
_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 0.68618167 0.70672133 0.21491333 1.0
Li Li1 1 0.37338800 0.35387300 0.11842000 1.0
Li Li2 1 0.64612700 0.01951500 0.11842000 1.0
Li Li3 1 0.33333333 0.66666667 0.00830167 1.0
Li Li4 1 0.33333333 0.66666667 0.32503167 1.0
Li Li5 1 0.02053967 0.31381833 0.21491333 1.0
Li Li6 1 0.29327867 0.97946033 0.21491333 1.0
Li Li7 1 0.98048500 0.62661200 0.11842000 1.0
Li Li8 1 0.35284833 0.04005467 0.54824667 1.0
Li Li9 1 0.04005467 0.68720633 0.45175333 1.0
Li Li10 1 0.31279367 0.35284833 0.45175333 1.0
Li Li11 1 0.00000000 0.00000000 0.34163500 1.0
Li Li12 1 0.00000000 0.00000000 0.65836500 1.0
Li Li13 1 0.68720633 0.64715167 0.54824667 1.0
Li Li14 1 0.95994533 0.31279367 0.54824667 1.0
Li Li15 1 0.64715167 0.95994533 0.45175333 1.0
Li Li16 1 0.01951500 0.37338800 0.88158000 1.0
Li Li17 1 0.70672133 0.02053967 0.78508667 1.0
Li Li18 1 0.97946033 0.68618167 0.78508667 1.0
Li Li19 1 0.66666667 0.33333333 0.67496833 1.0
Li Li20 1 0.66666667 0.33333333 0.99169833 1.0
Li Li21 1 0.35387300 0.98048500 0.88158000 1.0
Li Li22 1 0.62661200 0.64612700 0.88158000 1.0
Li Li23 1 0.31381833 0.29327867 0.78508667 1.0
V V24 1 0.00000000 0.00000000 0.00000000 1.0
V V25 1 0.66666667 0.33333333 0.33333333 1.0
V V26 1 0.33333333 0.66666667 0.66666667 1.0
O O27 1 0.68743400 0.70348000 0.07880700 1.0
O O28 1 0.37014667 0.34937933 0.25452633 1.0
O O29 1 0.65062067 0.02076733 0.25452633 1.0
O O30 1 0.01604600 0.31256600 0.07880700 1.0
O O31 1 0.29652000 0.98395400 0.07880700 1.0
O O32 1 0.97923267 0.62985333 0.25452633 1.0
O O33 1 0.35410067 0.03681333 0.41214033 1.0
O O34 1 0.03681333 0.68271267 0.58785967 1.0
O O35 1 0.31728733 0.35410067 0.58785967 1.0
O O36 1 0.68271267 0.64589933 0.41214033 1.0
O O37 1 0.96318667 0.31728733 0.41214033 1.0
O O38 1 0.64589933 0.96318667 0.58785967 1.0
O O39 1 0.02076733 0.37014667 0.74547367 1.0
O O40 1 0.70348000 0.01604600 0.92119300 1.0
O O41 1 0.98395400 0.68743400 0.92119300 1.0
O O42 1 0.34937933 0.97923267 0.74547367 1.0
O O43 1 0.62985333 0.65062067 0.74547367 1.0
O O44 1 0.31256600 0.29652000 0.92119300 1.0
|
[
[
4.572222396223262,
2.215870244153953,
6.971836926003061
],
[
4.77927416423493,
1.060847518943939,
4.95578670402816
],
[
4.056006884963979,
4.059937206503158,
5.6397917128232065
],
[
4.353147951214927,
2.966302730521701,
3.449838939882502
],
[
2.258910635154226,
1.5392568458860687,
7.492419120975991
],
[
2.5560517014051736,
0.44562236990461057,
5.302466348035286
],
[
1.8327844221342227,
3.4447120574638315,
5.986471356830333
],
[
2.0398361901458903,
2.289689332253817,
3.9704211348554317
],
[
0,
0,
0
],
[
5.488179534429493,
2.814501417273371,
5.237785844353381
],
[
3.8774357363438736,
0.4273658425010063,
6.6848495516427615
],
[
3.173973301133601,
3.452344475386266,
7.3882532483520045
],
[
3.438085285235552,
1.0532151010215043,
3.5540048125064896
],
[
2.7346228500252794,
4.078193733906764,
4.257408509215731
],
[
1.1238790519396598,
1.6910581591343994,
5.704472216505113
]
] |
[
[
4.841108484588644,
0,
2.507910525429247
],
[
1.770950101780509,
4.50555957640777,
2.507910525429247
],
[
0,
0,
5.92643701
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
23,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.19986
| 1.6064
| 0.037002
| 148
| 148
|
[
"Li",
"O",
"V"
] |
mp-1062648
|
mp-1062648
|
TbHg2
|
# generated using pymatgen
data_TbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30555126
_cell_length_b 5.30555126
_cell_length_c 3.70258394
_cell_angle_alpha 78.28587483
_cell_angle_beta 78.28587483
_cell_angle_gamma 48.43813446
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHg2
_chemical_formula_sum 'Tb1 Hg2'
_cell_volume 76.02717669
_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 0.00000000 0.00000000 1
Hg Hg1 1 0.33209200 0.33209200 0.63952900 1
Hg Hg2 1 0.66790800 0.66790800 0.36047100 1
|
# generated using pymatgen
data_TbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67715200
_cell_length_b 4.35295600
_cell_length_c 3.70258394
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.86315170
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHg2
_chemical_formula_sum 'Tb2 Hg4'
_cell_volume 152.05435346
_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 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg2 1 0.16790800 0.50000000 0.63952900 1.0
Hg Hg3 1 0.33209200 0.00000000 0.36047100 1.0
Hg Hg4 1 0.66790800 0.00000000 0.63952900 1.0
Hg Hg5 1 0.83209200 0.50000000 0.36047100 1.0
|
[
[
0,
0,
0
],
[
1.1839163964874642,
1.312600343791227,
2.659869043176995
],
[
2.0712936034950316,
2.6399198728692976,
0.10825329155411038
]
] |
[
[
3.625469437727801,
0,
-0.7517307954631007
],
[
-0.3702594377453047,
3.9525202166605244,
-1.7856981298057928
],
[
0,
0,
5.30555126
]
] |
[
65,
80,
80
] |
[
1,
1,
1
] | -0.332293
| 0
| 0.069228
| 12
| 12
|
[
"Hg",
"Tb"
] |
mp-1078253
|
mp-1078253
|
MnB4
|
# generated using pymatgen
data_MnB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94818200
_cell_length_b 4.61487800
_cell_length_c 5.36582100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnB4
_chemical_formula_sum 'Mn2 B8'
_cell_volume 73.00467897
_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 0.00000000 0.50000000 0.50000000 1
Mn Mn1 1 0.50000000 0.00000000 0.00000000 1
B B2 1 0.00000000 0.33487600 0.86875700 1
B B3 1 0.50000000 0.16512400 0.36875700 1
B B4 1 0.00000000 0.66512400 0.13124300 1
B B5 1 0.50000000 0.83487600 0.63124300 1
B B6 1 0.00000000 0.26441200 0.18350800 1
B B7 1 0.50000000 0.23558800 0.68350800 1
B B8 1 0.00000000 0.73558800 0.81649200 1
B B9 1 0.50000000 0.76441200 0.31649200 1
|
# generated using pymatgen
data_MnB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94818200
_cell_length_b 4.61487800
_cell_length_c 5.36582100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnB4
_chemical_formula_sum 'Mn2 B8'
_cell_volume 73.00467897
_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 0.00000000 0.50000000 0.50000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.00000000 1.0
B B2 1 0.00000000 0.33487600 0.86875700 1.0
B B3 1 0.50000000 0.16512400 0.36875700 1.0
B B4 1 0.00000000 0.66512400 0.13124300 1.0
B B5 1 0.50000000 0.83487600 0.63124300 1.0
B B6 1 0.00000000 0.26441200 0.18350800 1.0
B B7 1 0.50000000 0.23558800 0.68350800 1.0
B B8 1 0.00000000 0.73558800 0.81649200 1.0
B B9 1 0.50000000 0.76441200 0.31649200 1.0
|
[
[
-1.4128988927888849e-16,
2.307439,
2.6829105
],
[
1.474091,
0,
9.026204124009605e-17
],
[
-9.462918592431412e-17,
1.545411885128,
4.661594554497
],
[
1.474091,
0.7620271148719999,
1.9786840544970004
],
[
-1.8795059263346286e-16,
3.069466114872,
0.7042264455030003
],
[
1.4740909999999998,
3.852850885128,
3.3871369455030007
],
[
-7.471748440801891e-17,
1.220229121736,
0.9846710800680002
],
[
1.474091,
1.087209878264,
3.6675815800680005
],
[
-2.0786229414975804e-16,
3.3946488782640003,
4.3811499199320005
],
[
1.4740909999999998,
3.5276681217359998,
1.6982394199320003
]
] |
[
[
2.948182,
0,
1.805240824801921e-16
],
[
-2.8257977855777697e-16,
4.614878,
2.8257977855777697e-16
],
[
0,
0,
5.365821
]
] |
[
25,
25,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.281945
| 0
| 0.007639
| 58
| 58
|
[
"B",
"Mn"
] |
mp-30603
|
mp-30603
|
ZrCu5
|
# generated using pymatgen
data_ZrCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83568266
_cell_length_b 4.83568266
_cell_length_c 4.83568266
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCu5
_chemical_formula_sum 'Zr1 Cu5'
_cell_volume 79.95734780
_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 0.00000000 1
Cu Cu1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.62448600 0.62448600 0.12654100 1
Cu Cu3 1 0.62448600 0.12654100 0.62448600 1
Cu Cu4 1 0.12654100 0.62448600 0.62448600 1
Cu Cu5 1 0.62448600 0.62448600 0.62448600 1
|
# generated using pymatgen
data_ZrCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83868800
_cell_length_b 6.83868800
_cell_length_c 6.83868800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCu5
_chemical_formula_sum 'Zr4 Cu20'
_cell_volume 319.82939135
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu5 1 0.62448633 0.12448633 0.87551367 1.0
Cu Cu6 1 0.87551367 0.87551367 0.37551367 1.0
Cu Cu7 1 0.87551367 0.12448633 0.62448633 1.0
Cu Cu8 1 0.62448633 0.87551367 0.12448633 1.0
Cu Cu9 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu10 1 0.62448633 0.62448633 0.37551367 1.0
Cu Cu11 1 0.87551367 0.37551367 0.87551367 1.0
Cu Cu12 1 0.87551367 0.62448633 0.12448633 1.0
Cu Cu13 1 0.62448633 0.37551367 0.62448633 1.0
Cu Cu14 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu15 1 0.12448633 0.12448633 0.37551367 1.0
Cu Cu16 1 0.37551367 0.87551367 0.87551367 1.0
Cu Cu17 1 0.37551367 0.12448633 0.12448633 1.0
Cu Cu18 1 0.12448633 0.87551367 0.62448633 1.0
Cu Cu19 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu20 1 0.12448633 0.62448633 0.87551367 1.0
Cu Cu21 1 0.37551367 0.37551367 0.37551367 1.0
Cu Cu22 1 0.37551367 0.62448633 0.62448633 1.0
Cu Cu23 1 0.12448633 0.37551367 0.12448633 1.0
|
[
[
0,
0,
0
],
[
4.187824028199907,
2.9612387687561186,
7.253523989999999
],
[
2.7918798935839195,
3.448694204958601,
4.835682659999998
],
[
2.096777881676585,
1.4826488200142465,
3.6317306589331495
],
[
2.096777881676585,
1.4826488200142465,
6.039634661066849
],
[
4.182083917398588,
1.482648820014247,
4.835682659999998
]
] |
[
[
4.187824028199908,
0,
2.4178413299999995
],
[
1.395941342733302,
3.9483183583414916,
2.4178413299999995
],
[
0,
0,
4.83568266
]
] |
[
40,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.116453
| 0
| 0.009781
| 216
| 216
|
[
"Zr",
"Cu"
] |
mp-755505
|
mp-755505
|
Li2NbOF5
|
# generated using pymatgen
data_Li2NbOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03331887
_cell_length_b 5.03331887
_cell_length_c 4.65150828
_cell_angle_alpha 89.64789919
_cell_angle_beta 89.64789919
_cell_angle_gamma 119.90072079
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NbOF5
_chemical_formula_sum 'Li2 Nb1 O1 F5'
_cell_volume 102.14902230
_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 0.66413000 0.34215100 0.49651200 1
Li Li1 1 0.34215100 0.66413000 0.49651200 1
Nb Nb2 1 0.02477800 0.02477800 0.98151100 1
O O3 1 0.31157700 0.31157700 0.75348500 1
F F4 1 0.67760400 0.67760400 0.25472200 1
F F5 1 0.99662700 0.67447900 0.75595100 1
F F6 1 0.31583400 0.99279700 0.25267400 1
F F7 1 0.99279700 0.31583400 0.25267400 1
F F8 1 0.67447900 0.99662700 0.75595100 1
|
# generated using pymatgen
data_Li2NbOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04087000
_cell_length_b 8.71360000
_cell_length_c 4.65150828
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.70315996
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NbOF5
_chemical_formula_sum 'Li4 Nb2 O2 F10'
_cell_volume 204.29804455
_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 0.49685950 0.83901050 0.49651200 1.0
Li Li1 1 0.49685950 0.16098950 0.49651200 1.0
Li Li2 1 0.99685950 0.33901050 0.49651200 1.0
Li Li3 1 0.99685950 0.66098950 0.49651200 1.0
Nb Nb4 1 0.97522200 0.00000000 0.98151100 1.0
Nb Nb5 1 0.47522200 0.50000000 0.98151100 1.0
O O6 1 0.68842300 0.00000000 0.75348500 1.0
O O7 1 0.18842300 0.50000000 0.75348500 1.0
F F8 1 0.32239600 0.00000000 0.25472200 1.0
F F9 1 0.16444700 0.83892600 0.75595100 1.0
F F10 1 0.34568450 0.33848150 0.25267400 1.0
F F11 1 0.34568450 0.66151850 0.25267400 1.0
F F12 1 0.16444700 0.16107400 0.75595100 1.0
F F13 1 0.82239600 0.50000000 0.25472200 1.0
F F14 1 0.66444700 0.33892600 0.75595100 1.0
F F15 1 0.84568450 0.83848150 0.25267400 1.0
F F16 1 0.84568450 0.16151850 0.25267400 1.0
F F17 1 0.66444700 0.66107400 0.75595100 1.0
|
[
[
2.340269269119797,
2.8976589630164713,
0.06997745527613058
],
[
2.3253451672309073,
1.4928356072682283,
2.4984787902023675
],
[
4.56656882482176,
0.10810864406911617,
0.09060134470855374
],
[
3.5192174935641294,
1.3594384935476231,
0.8080259535626833
],
[
1.216226854524744,
2.95644723770318,
1.717700197676209
],
[
3.5624407622566503,
4.348373299405563,
0.9158371656972218
],
[
1.1899322843347122,
1.378012167686062,
4.211826592133575
],
[
1.2213103083269858,
4.331662664697971,
-0.8941136996111344
],
[
3.5475088270208057,
2.942812581446986,
3.345613169858417
]
] |
[
[
4.651420448314005,
0,
0.028584819658256957
],
[
0.046351165414171114,
4.36309000198225,
-2.509102638627075
],
[
0,
0,
5.033318869999999
]
] |
[
3,
3,
41,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.261525
| 3.8938
| 0.008404
| 8
| 8
|
[
"F",
"Li",
"Nb",
"O"
] |
mp-1189784
|
mp-1189784
|
Ho(BRh)4
|
# generated using pymatgen
data_Ho(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33443700
_cell_length_b 5.33443700
_cell_length_c 7.44251500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(BRh)4
_chemical_formula_sum 'Ho2 B8 Rh8'
_cell_volume 211.78583010
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.83058800 0.50000000 0.15086700 1
B B3 1 0.16941200 0.50000000 0.15086700 1
B B4 1 0.00000000 0.33058800 0.65086700 1
B B5 1 0.00000000 0.66941200 0.65086700 1
B B6 1 0.66941200 0.00000000 0.34913300 1
B B7 1 0.33058800 0.00000000 0.34913300 1
B B8 1 0.50000000 0.16941200 0.84913300 1
B B9 1 0.50000000 0.83058800 0.84913300 1
Rh Rh10 1 0.25111600 0.50000000 0.85538400 1
Rh Rh11 1 0.74888400 0.50000000 0.85538400 1
Rh Rh12 1 0.00000000 0.75111600 0.35538400 1
Rh Rh13 1 0.00000000 0.24888400 0.35538400 1
Rh Rh14 1 0.24888400 0.00000000 0.64461600 1
Rh Rh15 1 0.75111600 0.00000000 0.64461600 1
Rh Rh16 1 0.50000000 0.74888400 0.14461600 1
Rh Rh17 1 0.50000000 0.25111600 0.14461600 1
|
# generated using pymatgen
data_Ho(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33443700
_cell_length_b 5.33443700
_cell_length_c 7.44251500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(BRh)4
_chemical_formula_sum 'Ho2 B8 Rh8'
_cell_volume 211.78583010
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.83058800 0.50000000 0.15086700 1.0
B B3 1 0.16941200 0.50000000 0.15086700 1.0
B B4 1 0.00000000 0.33058800 0.65086700 1.0
B B5 1 0.00000000 0.66941200 0.65086700 1.0
B B6 1 0.66941200 0.00000000 0.34913300 1.0
B B7 1 0.33058800 0.00000000 0.34913300 1.0
B B8 1 0.50000000 0.16941200 0.84913300 1.0
B B9 1 0.50000000 0.83058800 0.84913300 1.0
Rh Rh10 1 0.25111600 0.50000000 0.85538400 1.0
Rh Rh11 1 0.74888400 0.50000000 0.85538400 1.0
Rh Rh12 1 0.00000000 0.75111600 0.35538400 1.0
Rh Rh13 1 0.00000000 0.24888400 0.35538400 1.0
Rh Rh14 1 0.24888400 0.00000000 0.64461600 1.0
Rh Rh15 1 0.75111600 0.00000000 0.64461600 1.0
Rh Rh16 1 0.50000000 0.74888400 0.14461600 1.0
Rh Rh17 1 0.50000000 0.25111600 0.14461600 1.0
|
[
[
0,
0,
0
],
[
2.6672185,
2.6672185,
3.7212575000000006
],
[
4.430719358956,
2.6672185,
1.1228299105050006
],
[
0.903717641044,
2.6672185,
1.1228299105050004
],
[
-1.0798328411070369e-16,
1.7635008589560002,
4.844087410505
],
[
-2.1865677575445683e-16,
3.570936141044,
4.844087410505
],
[
3.570936141044,
0,
2.5984275894950004
],
[
1.7635008589560002,
0,
2.5984275894950004
],
[
2.6672185,
0.9037176410440001,
6.3196850894950005
],
[
2.6672184999999997,
4.430719358956,
6.3196850894950005
],
[
1.339562481692,
2.6672185,
6.366208250760001
],
[
3.9948745183080003,
2.6672185,
6.366208250760001
],
[
-2.453445752056799e-16,
4.006780981692001,
2.64495075076
],
[
-8.129548465948061e-17,
1.327656018308,
2.64495075076
],
[
1.327656018308,
0,
4.79756424924
],
[
4.006780981692001,
0,
4.797564249240001
],
[
2.6672184999999997,
3.9948745183080003,
1.0763067492400005
],
[
2.6672185,
1.3395624816920002,
1.0763067492400002
]
] |
[
[
5.334437,
0,
3.266400598651605e-16
],
[
-3.266400598651605e-16,
5.334437,
3.266400598651605e-16
],
[
0,
0,
7.442515
]
] |
[
67,
67,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.579179
| 0
| 0.013034
| 137
| 137
|
[
"B",
"Ho",
"Rh"
] |
mvc-11241
|
mvc-11241
|
VS2
|
# generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74091235
_cell_length_b 7.74091235
_cell_length_c 7.74091238
_cell_angle_alpha 23.70788590
_cell_angle_beta 23.70788590
_cell_angle_gamma 23.70788244
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS2
_chemical_formula_sum 'V1 S2'
_cell_volume 65.86699865
_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 0.00000000 0.00000000 0.00000000 1
S S1 1 0.39876000 0.39876000 0.39876000 1
S S2 1 0.60124000 0.60124000 0.60124000 1
|
# generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18023823
_cell_length_b 3.18023823
_cell_length_c 22.56000378
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS2
_chemical_formula_sum 'V3 S6'
_cell_volume 197.60098618
_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
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.66666667 0.33333333 0.33333333 1.0
V V2 1 0.33333333 0.66666667 0.66666667 1.0
S S3 1 0.66666667 0.33333333 0.73209333 1.0
S S4 1 0.66666667 0.33333333 0.93457333 1.0
S S5 1 0.33333333 0.66666667 0.06542667 1.0
S S6 1 0.33333333 0.66666667 0.26790667 1.0
S S7 1 0.00000000 0.00000000 0.39876000 1.0
S S8 1 0.00000000 0.00000000 0.60124000 1.0
|
[
[
0,
0,
0
],
[
1.8343231991347249,
1.0901578472769122,
6.742527422003969
],
[
2.7657450101508725,
1.6437117667187546,
2.3049385841129144
]
] |
[
[
3.11241804399851,
0,
0.6532768130584398
],
[
1.487650165287087,
2.7338696139956666,
0.6532768130584398
],
[
0,
0,
7.74091238
]
] |
[
23,
16,
16
] |
[
1,
1,
1
] | -1.183529
| 0
| 0.018089
| 166
| 166
|
[
"S",
"V"
] |
mp-569657
|
mp-569657
|
Sm(AlZn)2
|
# generated using pymatgen
data_Sm(AlZn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23914346
_cell_length_b 6.23914346
_cell_length_c 6.23914346
_cell_angle_alpha 140.98343575
_cell_angle_beta 140.98343575
_cell_angle_gamma 56.36309131
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(AlZn)2
_chemical_formula_sum 'Sm1 Al2 Zn2'
_cell_volume 95.49493541
_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
Al Al1 1 0.75000000 0.25000000 0.50000000 1
Al Al2 1 0.25000000 0.75000000 0.50000000 1
Zn Zn3 1 0.61038900 0.61038900 0.00000000 1
Zn Zn4 1 0.38961100 0.38961100 0.00000000 1
|
# generated using pymatgen
data_Sm(AlZn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16703800
_cell_length_b 4.16703800
_cell_length_c 10.99905601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(AlZn)2
_chemical_formula_sum 'Sm2 Al4 Zn4'
_cell_volume 190.98987118
_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
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 0.00000000 0.50000000 0.25000000 1.0
Al Al5 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn6 1 0.50000000 0.50000000 0.88961100 1.0
Zn Zn7 1 0.00000000 0.00000000 0.61038900 1.0
Zn Zn8 1 0.00000000 0.00000000 0.38961100 1.0
Zn Zn9 1 0.50000000 0.50000000 0.11038900 1.0
|
[
[
0,
0,
0
],
[
2.822616011431692,
0.9741898491579728,
1.72801807957911
],
[
0.6122044185788464,
2.922569547473919,
1.7280180794915743
],
[
2.096576607453703,
2.3785390713507435,
-0.32131246749506454
],
[
1.338243822556836,
1.5182203252811477,
3.7773486265657485
]
] |
[
[
3.9278218078581153,
0,
-1.3915536503771226
],
[
-0.4930013778475766,
3.8967593966318916,
-1.391553650552193
],
[
0,
0,
6.23914346
]
] |
[
62,
13,
13,
30,
30
] |
[
1,
1,
1
] | -0.43168
| 0
| 0
| 139
| 139
|
[
"Al",
"Sm",
"Zn"
] |
mp-1178512
|
mp-1178512
|
BaSr2I6
|
# generated using pymatgen
data_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.94915870
_cell_length_b 12.94915870
_cell_length_c 8.16615600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.21124221
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2I6
_chemical_formula_sum 'Ba2 Sr4 I12'
_cell_volume 820.03195955
_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 0.00000000 0.50000000 1
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1
Sr Sr2 1 0.16797300 0.83202700 0.00000000 1
Sr Sr3 1 0.33202700 0.66797300 0.50000000 1
Sr Sr4 1 0.83202700 0.16797300 0.00000000 1
Sr Sr5 1 0.66797300 0.33202700 0.50000000 1
I I6 1 0.66645400 0.84034000 0.24928400 1
I I7 1 0.51676700 0.01676700 0.75000000 1
I I8 1 0.65966000 0.83354600 0.74928400 1
I I9 1 0.16645400 0.34034000 0.25071600 1
I I10 1 0.84034000 0.66645400 0.24928400 1
I I11 1 0.98323300 0.48323300 0.25000000 1
I I12 1 0.01676700 0.51676700 0.75000000 1
I I13 1 0.83354600 0.65966000 0.74928400 1
I I14 1 0.15966000 0.33354600 0.75071600 1
I I15 1 0.34034000 0.16645400 0.25071600 1
I I16 1 0.48323300 0.98323300 0.25000000 1
I I17 1 0.33354600 0.15966000 0.75071600 1
|
# generated using pymatgen
data_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17236800
_cell_length_b 24.57509401
_cell_length_c 8.16615600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2I6
_chemical_formula_sum 'Ba4 Sr8 I24'
_cell_volume 1640.06391982
_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 0.00000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.00000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr4 1 0.00000000 0.66797300 0.50000000 1.0
Sr Sr5 1 0.00000000 0.83202700 0.00000000 1.0
Sr Sr6 1 0.50000000 0.83202700 0.50000000 1.0
Sr Sr7 1 0.50000000 0.66797300 0.00000000 1.0
Sr Sr8 1 0.50000000 0.16797300 0.50000000 1.0
Sr Sr9 1 0.50000000 0.33202700 0.00000000 1.0
Sr Sr10 1 0.00000000 0.33202700 0.50000000 1.0
Sr Sr11 1 0.00000000 0.16797300 0.00000000 1.0
I I12 1 0.25339700 0.91305700 0.74928400 1.0
I I13 1 0.26676700 0.75000000 0.25000000 1.0
I I14 1 0.24660300 0.91305700 0.24928400 1.0
I I15 1 0.75339700 0.91305700 0.75071600 1.0
I I16 1 0.75339700 0.58694300 0.74928400 1.0
I I17 1 0.73323300 0.75000000 0.75000000 1.0
I I18 1 0.76676700 0.75000000 0.25000000 1.0
I I19 1 0.74660300 0.58694300 0.24928400 1.0
I I20 1 0.74660300 0.91305700 0.25071600 1.0
I I21 1 0.25339700 0.58694300 0.75071600 1.0
I I22 1 0.23323300 0.75000000 0.75000000 1.0
I I23 1 0.24660300 0.58694300 0.25071600 1.0
I I24 1 0.75339700 0.41305700 0.74928400 1.0
I I25 1 0.76676700 0.25000000 0.25000000 1.0
I I26 1 0.74660300 0.41305700 0.24928400 1.0
I I27 1 0.25339700 0.41305700 0.75071600 1.0
I I28 1 0.25339700 0.08694300 0.74928400 1.0
I I29 1 0.23323300 0.25000000 0.75000000 1.0
I I30 1 0.26676700 0.25000000 0.25000000 1.0
I I31 1 0.24660300 0.08694300 0.24928400 1.0
I I32 1 0.24660300 0.41305700 0.25071600 1.0
I I33 1 0.75339700 0.08694300 0.75071600 1.0
I I34 1 0.73323300 0.25000000 0.75000000 1.0
I I35 1 0.74660300 0.08694300 0.25071600 1.0
|
[
[
4.083078,
0,
2.5001642016844884e-16
],
[
6.235348426093623e-16,
3.877408497011987,
-1.2894196507481372
],
[
1.0375956489834797e-15,
6.452217119086787,
6.453276703863758
],
[
4.083078000000001,
5.180008371949176,
2.62762304389183
],
[
2.0947403623524477e-16,
1.3025998749371888,
3.9170426946399672
],
[
4.083078,
2.5748086220747983,
7.742696354611897
],
[
6.130463967696,
2.586588189088721,
1.3915158760513242
],
[
2.0415390000000007,
3.747383480473187,
5.228399097820051
],
[
2.047385967696001,
2.6392744157461188,
1.3739952418369572
],
[
6.118770032304002,
6.463996686100709,
0.10209622530318635
],
[
6.130463967696,
1.2381340812658665,
10.285743807414907
],
[
6.124617000000001,
0.1300250165387981,
6.431339951431813
],
[
2.0415390000000015,
7.6247919774851765,
3.938979447071913
],
[
2.0473859676960005,
1.2908203079232659,
10.26822317320054
],
[
2.035692032304001,
6.516682912758108,
0.08457559108882094
],
[
6.118770032304002,
5.115542578277855,
8.996324156666768
],
[
6.1246170000000015,
4.0074335135507875,
5.141920300683675
],
[
2.035692032304001,
5.168228804935254,
8.978803522452402
]
] |
[
[
8.166156,
0,
5.000328403368977e-16
],
[
1.2470696852187245e-15,
7.754816994023976,
-2.578839301496275
],
[
0,
0,
12.9491587
]
] |
[
56,
56,
38,
38,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.956847
| 3.3694
| 0.034839
| 64
| 64
|
[
"Ba",
"I",
"Sr"
] |
mp-1219534
|
mp-1219534
|
ReBW
|
# generated using pymatgen
data_ReBW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56838708
_cell_length_b 4.58964792
_cell_length_c 4.58964792
_cell_angle_alpha 61.76658349
_cell_angle_beta 74.65124022
_cell_angle_gamma 105.34875978
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReBW
_chemical_formula_sum 'Re2 B2 W2'
_cell_volume 72.64090021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.50000000 0.32994400 0.82994400 1
Re Re1 1 0.50000000 0.67005600 0.17005600 1
B B2 1 0.00000000 0.25000000 0.75000000 1
B B3 1 0.00000000 0.75000000 0.25000000 1
W W4 1 0.16527800 0.83263900 0.66736100 1
W W5 1 0.83472200 0.16736100 0.33263900 1
|
# generated using pymatgen
data_ReBW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71165000
_cell_length_b 7.82821795
_cell_length_c 7.87780594
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReBW
_chemical_formula_sum 'Re8 B8 W8'
_cell_volume 290.56360081
_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
Re Re0 1 0.00000000 0.00000000 0.32994400 1.0
Re Re1 1 0.50000000 0.50000000 0.67005600 1.0
Re Re2 1 0.00000000 0.50000000 0.82994400 1.0
Re Re3 1 0.50000000 0.00000000 0.17005600 1.0
Re Re4 1 0.50000000 0.00000000 0.82994400 1.0
Re Re5 1 0.00000000 0.50000000 0.17005600 1.0
Re Re6 1 0.50000000 0.50000000 0.32994400 1.0
Re Re7 1 0.00000000 0.00000000 0.67005600 1.0
B B8 1 0.75000000 0.25000000 0.75000000 1.0
B B9 1 0.25000000 0.25000000 0.75000000 1.0
B B10 1 0.75000000 0.75000000 0.25000000 1.0
B B11 1 0.25000000 0.75000000 0.25000000 1.0
B B12 1 0.25000000 0.25000000 0.25000000 1.0
B B13 1 0.75000000 0.25000000 0.25000000 1.0
B B14 1 0.25000000 0.75000000 0.75000000 1.0
B B15 1 0.75000000 0.75000000 0.75000000 1.0
W W16 1 0.00000000 0.33263900 0.50000000 1.0
W W17 1 0.50000000 0.16736100 0.50000000 1.0
W W18 1 0.00000000 0.83263900 0.00000000 1.0
W W19 1 0.50000000 0.66736100 0.00000000 1.0
W W20 1 0.50000000 0.33263900 0.00000000 1.0
W W21 1 0.00000000 0.16736100 0.00000000 1.0
W W22 1 0.50000000 0.83263900 0.50000000 1.0
W W23 1 0.00000000 0.66736100 0.50000000 1.0
|
[
[
2.8150138302462655,
1.1853657631279948,
-0.6687345312969624
],
[
-0.9592693881330664,
2.4072613588320815,
2.83993488080024
],
[
1.3918083315848997,
2.6944703414700575,
-1.8138356778725413
],
[
0.4639361105282997,
0.8981567804900186,
3.9850360273758194
],
[
0.817042194664425,
2.991361454201716,
0.48098828216242207
],
[
1.038702247448775,
0.60126566775836,
1.6902120673408563
]
] |
[
[
4.405444172075336,
0,
-1.209223785459903
],
[
-2.549699729962137,
3.592627121960077,
-1.2092237850368188
],
[
0,
0,
4.58964792
]
] |
[
75,
75,
5,
5,
74,
74
] |
[
1,
1,
1
] | -0.224771
| 0
| 0.03462
| 69
| 69
|
[
"B",
"Re",
"W"
] |
mp-864908
|
mp-864908
|
MgTiIr2
|
# generated using pymatgen
data_MgTiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38543807
_cell_length_b 4.38543807
_cell_length_c 4.38543807
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiIr2
_chemical_formula_sum 'Mg1 Ti1 Ir2'
_cell_volume 59.63812079
_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 0.50000000 0.50000000 0.50000000 1
Ir Ir2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_MgTiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20194600
_cell_length_b 6.20194600
_cell_length_c 6.20194600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiIr2
_chemical_formula_sum 'Mg4 Ti4 Ir8'
_cell_volume 238.55248265
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti4 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.5319338502289326,
1.7903475950126424,
4.385438069999999
],
[
1.2659669251144667,
0.895173797506322,
2.1927190349999996
],
[
3.797900775343399,
2.6855213925189636,
6.578157105
]
] |
[
[
3.797900775343399,
0,
2.1927190350000005
],
[
1.2659669251144663,
3.580695190025285,
2.192719035
],
[
0,
0,
4.385438069999999
]
] |
[
12,
22,
77,
77
] |
[
1,
1,
1
] | -0.775005
| 0.0426
| 0
| 225
| 225
|
[
"Mg",
"Ti",
"Ir"
] |
mp-1227436
|
mp-1227436
|
Ca2Ga7Au
|
# generated using pymatgen
data_Ca2Ga7Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26933100
_cell_length_b 4.26933100
_cell_length_c 11.29015100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Ga7Au
_chemical_formula_sum 'Ca2 Ga7 Au1'
_cell_volume 205.78769565
_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 0.00000000 0.00000000 0.00055400 1
Ca Ca1 1 0.50000000 0.50000000 0.49963000 1
Ga Ga2 1 0.00000000 0.50000000 0.25129300 1
Ga Ga3 1 0.50000000 0.00000000 0.74916900 1
Ga Ga4 1 0.50000000 0.00000000 0.25129300 1
Ga Ga5 1 0.00000000 0.50000000 0.74916900 1
Ga Ga6 1 0.00000000 0.00000000 0.61043300 1
Ga Ga7 1 0.00000000 0.00000000 0.39021500 1
Ga Ga8 1 0.50000000 0.50000000 0.88742800 1
Au Au9 1 0.50000000 0.50000000 0.11081700 1
|
# generated using pymatgen
data_Ca2Ga7Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26933100
_cell_length_b 4.26933100
_cell_length_c 11.29015100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Ga7Au
_chemical_formula_sum 'Ca2 Ga7 Au1'
_cell_volume 205.78769565
_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 0.00000000 0.00000000 0.00055400 1.0
Ca Ca1 1 0.50000000 0.50000000 0.49963000 1.0
Ga Ga2 1 0.00000000 0.50000000 0.25129300 1.0
Ga Ga3 1 0.50000000 0.00000000 0.74916900 1.0
Ga Ga4 1 0.50000000 0.00000000 0.25129300 1.0
Ga Ga5 1 0.00000000 0.50000000 0.74916900 1.0
Ga Ga6 1 0.00000000 0.00000000 0.61043300 1.0
Ga Ga7 1 0.00000000 0.00000000 0.39021500 1.0
Ga Ga8 1 0.50000000 0.50000000 0.88742800 1.0
Au Au9 1 0.50000000 0.50000000 0.11081700 1.0
|
[
[
0,
0,
0.006254743654
],
[
2.1346655,
2.1346655,
5.64089814413
],
[
-1.3071056359126423e-16,
2.1346655,
2.837135915243
],
[
2.1346655,
0,
8.458231134519
],
[
2.1346655,
0,
2.837135915243
],
[
-1.3071056359126423e-16,
2.1346655,
8.458231134519
],
[
0,
0,
6.891880745383
],
[
0,
0,
4.4055862724649995
],
[
2.1346655,
2.1346655,
10.019196121628
],
[
2.1346655,
2.1346655,
1.2511406633670001
]
] |
[
[
4.269331,
0,
2.6142112718252846e-16
],
[
-2.6142112718252846e-16,
4.269331,
2.6142112718252846e-16
],
[
0,
0,
11.290151
]
] |
[
20,
20,
31,
31,
31,
31,
31,
31,
31,
79
] |
[
1,
1,
1
] | -0.443031
| 0
| 0
| 99
| 99
|
[
"Au",
"Ca",
"Ga"
] |
mp-556123
|
mp-556123
|
Sr2Sc2B4O11
|
# generated using pymatgen
data_Sr2Sc2B4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12904200
_cell_length_b 6.35125601
_cell_length_c 7.37256922
_cell_angle_alpha 101.74392662
_cell_angle_beta 89.18349283
_cell_angle_gamma 104.38256398
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Sc2B4O11
_chemical_formula_sum 'Sr2 Sc2 B4 O11'
_cell_volume 227.60379653
_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 0.22281000 0.80548400 0.16327700 1
Sr Sr1 1 0.77719000 0.19451600 0.83672300 1
Sc Sc2 1 0.18589800 0.71806600 0.64646100 1
Sc Sc3 1 0.81410200 0.28193400 0.35353900 1
B B4 1 0.72089300 0.78039900 0.39352200 1
B B5 1 0.35380100 0.34411400 0.10187700 1
B B6 1 0.64619900 0.65588600 0.89812300 1
B B7 1 0.27910700 0.21960100 0.60647800 1
O O8 1 0.88738600 0.64432600 0.42345800 1
O O9 1 0.90925900 0.65820300 0.86707100 1
O O10 1 0.54089000 0.25528000 0.55682200 1
O O11 1 0.45911000 0.74472000 0.44317800 1
O O12 1 0.50000000 0.50000000 0.00000000 1
O O13 1 0.50757000 0.79432500 0.84712200 1
O O14 1 0.11261400 0.35567400 0.57654200 1
O O15 1 0.82601900 0.94818100 0.29730700 1
O O16 1 0.09074100 0.34179700 0.13292900 1
O O17 1 0.17398100 0.05181900 0.70269300 1
O O18 1 0.49243000 0.20567500 0.15287800 1
|
# generated using pymatgen
data_Sr2Sc2B4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12904200
_cell_length_b 6.35125601
_cell_length_c 7.37256922
_cell_angle_alpha 101.74392662
_cell_angle_beta 89.18349283
_cell_angle_gamma 104.38256398
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Sc2B4O11
_chemical_formula_sum 'Sr2 Sc2 B4 O11'
_cell_volume 227.60379665
_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 0.22281000 0.80548400 0.16327700 1.0
Sr Sr1 1 0.77719000 0.19451600 0.83672300 1.0
Sc Sc2 1 0.18589800 0.71806600 0.64646100 1.0
Sc Sc3 1 0.81410200 0.28193400 0.35353900 1.0
B B4 1 0.72089300 0.78039900 0.39352200 1.0
B B5 1 0.35380100 0.34411400 0.10187700 1.0
B B6 1 0.64619900 0.65588600 0.89812300 1.0
B B7 1 0.27910700 0.21960100 0.60647800 1.0
O O8 1 0.88738600 0.64432600 0.42345800 1.0
O O9 1 0.90925900 0.65820300 0.86707100 1.0
O O10 1 0.54089000 0.25528000 0.55682200 1.0
O O11 1 0.45911000 0.74472000 0.44317800 1.0
O O12 1 0.50000000 0.50000000 0.00000000 1.0
O O13 1 0.50757000 0.79432500 0.84712200 1.0
O O14 1 0.11261400 0.35567400 0.57654200 1.0
O O15 1 0.82601900 0.94818100 0.29730700 1.0
O O16 1 0.09074100 0.34179700 0.13292900 1.0
O O17 1 0.17398100 0.05181900 0.70269300 1.0
O O18 1 0.49243000 0.20567500 0.15287800 1.0
|
[
[
5.24187308428499,
4.8487010331691796,
7.266869872574623
],
[
1.4460058345104512,
1.1709108190453643,
1.4715112693992662
],
[
5.294861125358899,
4.3224786042722885,
3.5942531398553603
],
[
1.393017793436541,
1.6971332479422554,
5.144128002118529
],
[
2.648327372566706,
4.697699069856378,
5.5005397798898885
],
[
3.850642091995335,
2.0714327129129555,
7.1135484309549595
],
[
2.837236826800106,
3.9481791393015886,
1.6248327110189298
],
[
4.039551546228735,
1.321912782358166,
3.237841362084001
],
[
1.582278009643037,
3.8785924262899885,
5.091761019325621
],
[
1.4917410726138414,
3.96212657996317,
1.837533868674617
],
[
2.752628205932247,
1.536686513633329,
3.6309229169937245
],
[
3.935250712863194,
4.482925338581215,
5.107458224980164
],
[
3.3439394593977205,
3.0098059261072723,
0.6829059609869447
],
[
3.7640745154666178,
4.781528184510318,
2.1899366376051197
],
[
5.105600909152404,
2.141019425924556,
3.646620122648267
],
[
2.3708186105458875,
5.7076815856446395,
6.4191032932859535
],
[
5.1961378461816,
2.0574852722513746,
6.900847273299272
],
[
4.3170603082495544,
0.31193026656990547,
2.3192778486879346
],
[
2.9238044033288224,
1.2380836677042264,
6.548444504368769
]
] |
[
[
5.128521196792163,
0,
0.07309016224829586
],
[
1.5593577220032777,
6.0196118522145445,
1.2927217597255933
],
[
0,
0,
7.37256922
]
] |
[
38,
38,
21,
21,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.339585
| 4.3514
| 0.006373
| 2
| 2
|
[
"B",
"O",
"Sc",
"Sr"
] |
mp-29559
|
mp-29559
|
La3Si3Cl2
|
# generated using pymatgen
data_La3Si3Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34011657
_cell_length_b 9.34011657
_cell_length_c 10.67600969
_cell_angle_alpha 82.26964977
_cell_angle_beta 82.26964977
_cell_angle_gamma 26.28269542
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Si3Cl2
_chemical_formula_sum 'La6 Si6 Cl4'
_cell_volume 408.44960932
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.68040500 0.68040500 0.85135200 1
La La1 1 0.31959500 0.31959500 0.14864800 1
La La2 1 0.38437800 0.38437800 0.49046600 1
La La3 1 0.61562200 0.61562200 0.50953400 1
La La4 1 0.46479000 0.46479000 0.83075600 1
La La5 1 0.53521000 0.53521000 0.16924400 1
Si Si6 1 0.93574000 0.93574000 0.05066400 1
Si Si7 1 0.06426000 0.06426000 0.94933600 1
Si Si8 1 0.08844400 0.08844400 0.72301900 1
Si Si9 1 0.91155600 0.91155600 0.27698100 1
Si Si10 1 0.98116000 0.98116000 0.61158000 1
Si Si11 1 0.01884000 0.01884000 0.38842000 1
Cl Cl12 1 0.22639100 0.22639100 0.39145600 1
Cl Cl13 1 0.77360900 0.77360900 0.60854400 1
Cl Cl14 1 0.29717500 0.29717500 0.87396900 1
Cl Cl15 1 0.70282500 0.70282500 0.12603100 1
|
# generated using pymatgen
data_La3Si3Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.19103800
_cell_length_b 4.24702800
_cell_length_c 10.67600969
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.93955853
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Si3Cl2
_chemical_formula_sum 'La12 Si12 Cl8'
_cell_volume 816.89921842
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.68040500 0.00000000 0.14864800 1.0
La La1 1 0.81959500 0.50000000 0.85135200 1.0
La La2 1 0.88437800 0.50000000 0.50953400 1.0
La La3 1 0.61562200 0.00000000 0.49046600 1.0
La La4 1 0.96479000 0.50000000 0.16924400 1.0
La La5 1 0.53521000 0.00000000 0.83075600 1.0
La La6 1 0.18040500 0.50000000 0.14864800 1.0
La La7 1 0.31959500 0.00000000 0.85135200 1.0
La La8 1 0.38437800 0.00000000 0.50953400 1.0
La La9 1 0.11562200 0.50000000 0.49046600 1.0
La La10 1 0.46479000 0.00000000 0.16924400 1.0
La La11 1 0.03521000 0.50000000 0.83075600 1.0
Si Si12 1 0.93574000 0.00000000 0.94933600 1.0
Si Si13 1 0.56426000 0.50000000 0.05066400 1.0
Si Si14 1 0.58844400 0.50000000 0.27698100 1.0
Si Si15 1 0.91155600 0.00000000 0.72301900 1.0
Si Si16 1 0.98116000 0.00000000 0.38842000 1.0
Si Si17 1 0.51884000 0.50000000 0.61158000 1.0
Si Si18 1 0.43574000 0.50000000 0.94933600 1.0
Si Si19 1 0.06426000 0.00000000 0.05066400 1.0
Si Si20 1 0.08844400 0.00000000 0.27698100 1.0
Si Si21 1 0.41155600 0.50000000 0.72301900 1.0
Si Si22 1 0.48116000 0.50000000 0.38842000 1.0
Si Si23 1 0.01884000 0.00000000 0.61158000 1.0
Cl Cl24 1 0.72639100 0.50000000 0.60854400 1.0
Cl Cl25 1 0.77360900 0.00000000 0.39145600 1.0
Cl Cl26 1 0.79717500 0.50000000 0.12603100 1.0
Cl Cl27 1 0.70282500 0.00000000 0.87396900 1.0
Cl Cl28 1 0.22639100 0.00000000 0.60854400 1.0
Cl Cl29 1 0.27360900 0.50000000 0.39145600 1.0
Cl Cl30 1 0.29717500 0.00000000 0.12603100 1.0
Cl Cl31 1 0.20282500 0.50000000 0.87396900 1.0
|
[
[
1.0474149048374135e-15,
5.758035967849359,
8.28599624768082
],
[
2.1235139993143304,
3.250296402571579,
1.1336640721474618
],
[
2.1235139993143304,
2.08312281066562,
4.945696514859552
],
[
9.11274579565319e-16,
6.925209559755317,
4.47396380496873
],
[
2.12351399931433,
0.6343667655250419,
8.780686983378148
],
[
5.424478385907248e-16,
8.373965604895897,
0.6389733364501325
],
[
4.901388547175183e-16,
1.1577508762465007,
0.37942333387969035
],
[
2.12351399931433,
7.850581494174441,
9.04023698594859
],
[
2.12351399931433,
7.414866474081921,
6.684841607273325
],
[
4.77700874136212e-16,
1.5934658963390205,
2.734818712554955
],
[
9.474945562376201e-16,
0.33943396371746243,
6.481894761942131
],
[
2.1235139993143304,
8.668898406703478,
2.937765557886151
],
[
2.12351399931433,
4.929521623077005,
3.4916910595620125
],
[
4.885672023087076e-16,
4.078810747343934,
5.927969260266268
],
[
2.12351399931433,
3.6542300260612537,
8.820863390749453
],
[
5.114037562749961e-16,
5.354102344359685,
0.5987969290788285
]
] |
[
[
4.24702799862866,
0,
2.600554622204889e-16
],
[
-2.12351399931433,
9.00833237042094,
-1.25634937017172
],
[
0,
0,
10.67600969
]
] |
[
57,
57,
57,
57,
57,
57,
14,
14,
14,
14,
14,
14,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.449477
| 0
| 0
| 12
| 12
|
[
"Cl",
"La",
"Si"
] |
mp-1321525
|
mp-1321525
|
LiTiCoO4
|
# generated using pymatgen
data_LiTiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91515630
_cell_length_b 5.96410139
_cell_length_c 5.98266097
_cell_angle_alpha 121.63484908
_cell_angle_beta 60.38346514
_cell_angle_gamma 119.73772260
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiCoO4
_chemical_formula_sum 'Li2 Ti2 Co2 O8'
_cell_volume 148.00867111
_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 0.12102100 0.87485000 0.63286000 1
Li Li1 1 0.87897900 0.12515000 0.36714000 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Ti Ti3 1 0.00000000 0.50000000 0.00000000 1
Co Co4 1 0.50000000 0.50000000 0.50000000 1
Co Co5 1 0.50000000 0.00000000 0.00000000 1
O O6 1 0.75410200 0.28394900 0.77561300 1
O O7 1 0.74085600 0.71670500 0.23504000 1
O O8 1 0.25914400 0.28329500 0.76496000 1
O O9 1 0.24589800 0.71605100 0.22438700 1
O O10 1 0.74061200 0.25850600 0.22375700 1
O O11 1 0.29422900 0.25874800 0.22408700 1
O O12 1 0.70577100 0.74125200 0.77591300 1
O O13 1 0.25938800 0.74149400 0.77624300 1
|
# generated using pymatgen
data_LiTiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35731972
_cell_length_b 5.91515630
_cell_length_c 5.82519418
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.95714100
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiCoO4
_chemical_formula_sum 'Li4 Ti4 Co4 O16'
_cell_volume 296.01735654
_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 0.62102100 0.50000000 0.36714000 1.0
Li Li1 1 0.87897900 0.00000000 0.63286000 1.0
Li Li2 1 0.12102100 0.00000000 0.36714000 1.0
Li Li3 1 0.37897900 0.50000000 0.63286000 1.0
Ti Ti4 1 0.75000000 0.25000000 0.00000000 1.0
Ti Ti5 1 0.75000000 0.75000000 0.00000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.00000000 1.0
Ti Ti7 1 0.25000000 0.25000000 0.00000000 1.0
Co Co8 1 0.50000000 0.00000000 0.50000000 1.0
Co Co9 1 0.50000000 0.00000000 0.00000000 1.0
Co Co10 1 0.00000000 0.50000000 0.50000000 1.0
Co Co11 1 0.00000000 0.50000000 0.00000000 1.0
O O12 1 0.75419400 0.00000000 0.22438700 1.0
O O13 1 0.74085850 0.00000000 0.76496000 1.0
O O14 1 0.75914150 0.50000000 0.23504000 1.0
O O15 1 0.74580600 0.50000000 0.77561300 1.0
O O16 1 0.51740050 0.77673650 0.77624300 1.0
O O17 1 0.51740050 0.22326350 0.77624300 1.0
O O18 1 0.98259950 0.27673650 0.22375700 1.0
O O19 1 0.98259950 0.72326350 0.22375700 1.0
O O20 1 0.25419400 0.50000000 0.22438700 1.0
O O21 1 0.24085850 0.50000000 0.76496000 1.0
O O22 1 0.25914150 0.00000000 0.23504000 1.0
O O23 1 0.24580600 0.00000000 0.77561300 1.0
O O24 1 0.01740050 0.27673650 0.77624300 1.0
O O25 1 0.01740050 0.72326350 0.77624300 1.0
O O26 1 0.48259950 0.77673650 0.22375700 1.0
O O27 1 0.48259950 0.22326350 0.22375700 1.0
|
[
[
1.6734054663453835,
0.5893530835378648,
0.05118339287827486
],
[
1.7927449817782999,
4.282581738919658,
0.15444841073958473
],
[
3.3672420977725926e-16,
7.714130518276038e-16,
2.9816550579650936
],
[
-0.8141555886380889,
2.4359674112287615,
1.5152028895401433
],
[
1.7330752240618414,
2.4359674112287615,
-2.8788391561561633
],
[
4.280306036761773,
2.435967411228761,
1.6720839720428087
],
[
-0.08499669174312265,
3.674578888881427,
0.18542648345975205
],
[
2.6907917900390896,
3.6091731638899356,
-1.4612432621576625
],
[
0.7753586580845933,
1.2627616585675874,
1.666875065775522
],
[
3.551147139866806,
1.1973559335760962,
0.020205320158106554
],
[
3.475593610734781,
1.433016292873188,
-2.848167644744442
],
[
2.7472053015359275,
3.607336444461868,
-4.156700781637167
],
[
0.7189451465877563,
1.2645983779956547,
4.362332585255026
],
[
-0.00944316261109836,
3.4389185295843334,
3.053799448362301
]
] |
[
[
5.094461625399862,
0,
-2.8247739754624277
],
[
-1.6283111772761785,
4.871934822457522,
-2.9329043368498997
],
[
0,
0,
5.963310115930186
]
] |
[
3,
3,
22,
22,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.436275
| 0.7295
| 0.065524
| 12
| 12
|
[
"Co",
"Li",
"O",
"Ti"
] |
mp-21855
|
mp-21855
|
VCu3Se4
|
# generated using pymatgen
data_VCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65054000
_cell_length_b 5.65054000
_cell_length_c 5.65054000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCu3Se4
_chemical_formula_sum 'V1 Cu3 Se4'
_cell_volume 180.41384439
_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 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1
Se Se4 1 0.24202000 0.24202000 0.24202000 1
Se Se5 1 0.75798000 0.75798000 0.24202000 1
Se Se6 1 0.24202000 0.75798000 0.75798000 1
Se Se7 1 0.75798000 0.24202000 0.75798000 1
|
# generated using pymatgen
data_VCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65054000
_cell_length_b 5.65054000
_cell_length_c 5.65054000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCu3Se4
_chemical_formula_sum 'V1 Cu3 Se4'
_cell_volume 180.41384439
_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 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1.0
Se Se4 1 0.24202000 0.24202000 0.24202000 1.0
Se Se5 1 0.75798000 0.75798000 0.24202000 1.0
Se Se6 1 0.24202000 0.75798000 0.75798000 1.0
Se Se7 1 0.75798000 0.24202000 0.75798000 1.0
|
[
[
0,
0,
0
],
[
-1.7299789311135215e-16,
2.82527,
1.7299789311135215e-16
],
[
0,
0,
2.82527
],
[
2.82527,
0,
1.7299789311135215e-16
],
[
1.3675436908,
1.3675436908,
1.3675436908000003
],
[
4.2829963092000005,
4.2829963092000005,
1.3675436908000007
],
[
1.3675436907999998,
4.2829963092000005,
4.2829963092000005
],
[
4.2829963092000005,
1.3675436908,
4.2829963092000005
]
] |
[
[
5.65054,
0,
3.459957862227043e-16
],
[
-3.459957862227043e-16,
5.65054,
3.459957862227043e-16
],
[
0,
0,
5.65054
]
] |
[
23,
29,
29,
29,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.723382
| 0.9895
| 0
| 215
| 215
|
[
"V",
"Cu",
"Se"
] |
mp-1215836
|
mp-1215836
|
Yb2AgPd
|
# generated using pymatgen
data_Yb2AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56475700
_cell_length_b 3.56475700
_cell_length_c 7.14096200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2AgPd
_chemical_formula_sum 'Yb2 Ag1 Pd1'
_cell_volume 90.74372084
_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 0.26492300 1
Yb Yb1 1 0.50000000 0.50000000 0.73507700 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Yb2AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56475700
_cell_length_b 3.56475700
_cell_length_c 7.14096200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2AgPd
_chemical_formula_sum 'Yb2 Ag1 Pd1'
_cell_volume 90.74372084
_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 0.26492300 1.0
Yb Yb1 1 0.50000000 0.50000000 0.73507700 1.0
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.7823785,
1.7823785,
1.8918050759260003
],
[
1.7823785,
1.7823785,
5.249156924074
],
[
0,
0,
0
],
[
0,
0,
3.570481
]
] |
[
[
3.564757,
0,
2.1827841248940608e-16
],
[
-2.1827841248940608e-16,
3.564757,
2.1827841248940608e-16
],
[
0,
0,
7.140962
]
] |
[
70,
70,
47,
46
] |
[
1,
1,
1
] | -0.651016
| 0
| 0
| 123
| 123
|
[
"Ag",
"Pd",
"Yb"
] |
mp-1079158
|
mp-1079158
|
TaReSi
|
# generated using pymatgen
data_TaReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90347859
_cell_length_b 6.90347859
_cell_length_c 3.28160500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000562
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaReSi
_chemical_formula_sum 'Ta3 Re3 Si3'
_cell_volume 135.44184964
_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
Ta Ta0 1 0.40137000 0.40137000 0.50000000 1
Ta Ta1 1 0.59863000 0.00000000 0.50000000 1
Ta Ta2 1 0.00000000 0.59863000 0.50000000 1
Re Re3 1 0.74003500 0.74003500 0.00000000 1
Re Re4 1 0.25996500 0.00000000 0.00000000 1
Re Re5 1 0.00000000 0.25996500 0.00000000 1
Si Si6 1 0.66666700 0.33333300 0.00000000 1
Si Si7 1 0.33333300 0.66666700 0.00000000 1
Si Si8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TaReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90347859
_cell_length_b 6.90347859
_cell_length_c 3.28160500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaReSi
_chemical_formula_sum 'Ta3 Re3 Si3'
_cell_volume 135.44185744
_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
Ta Ta0 1 0.40137000 0.40137000 0.50000000 1.0
Ta Ta1 1 0.59863000 0.00000000 0.50000000 1.0
Ta Ta2 1 0.00000000 0.59863000 0.50000000 1.0
Re Re3 1 0.74003500 0.74003500 0.00000000 1.0
Re Re4 1 0.25996500 0.00000000 0.00000000 1.0
Re Re5 1 0.00000000 0.25996500 0.00000000 1.0
Si Si6 1 0.66666667 0.33333333 0.00000000 1.0
Si Si7 1 0.33333333 0.66666667 0.00000000 1.0
Si Si8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.6408025000000013,
3.578961832041731,
-2.0663143431144078
],
[
1.6408025000000008,
2.3996256628077273,
1.385424836207448
],
[
1.6408025000000022,
5.978587494849458,
0.6808906797564398
],
[
5.95045143595682e-16,
1.55422349809854,
-0.8973312533747676
],
[
1.6938981510619905e-15,
4.424363996750919,
2.554408323150157
],
[
2.288943294657672e-15,
5.978587494849458,
-1.65707589692591
],
[
7.629810982192244e-16,
1.9928624982831538,
3.451739490474913
],
[
1.5259621964384483e-15,
3.985724996566306,
3.90949826397405e-7
],
[
1.6408025,
0,
1.0047017648289875e-16
]
] |
[
[
3.281605,
0,
2.009403529657975e-16
],
[
2.288943294657672e-15,
5.978587494849458,
-3.45173870857526
],
[
0,
0,
6.90347859
]
] |
[
73,
73,
73,
75,
75,
75,
14,
14,
14
] |
[
1,
1,
1
] | -0.457874
| 0
| 0.019855
| 189
| 189
|
[
"Re",
"Si",
"Ta"
] |
mp-1001835
|
mp-1001835
|
LiB
|
# generated using pymatgen
data_LiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01298256
_cell_length_b 4.01298256
_cell_length_c 3.11534800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000918
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiB
_chemical_formula_sum 'Li2 B2'
_cell_volume 43.44819131
_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 0.33333300 0.66666700 0.25000000 1
Li Li1 1 0.66666700 0.33333300 0.75000000 1
B B2 1 0.00000000 0.00000000 0.50000000 1
B B3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01298256
_cell_length_b 4.01298256
_cell_length_c 3.11534800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiB
_chemical_formula_sum 'Li2 B2'
_cell_volume 43.44819540
_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 0.33333333 0.66666667 0.25000000 1.0
Li Li1 1 0.66666667 0.33333333 0.75000000 1.0
B B2 1 0.00000000 0.00000000 0.50000000 1.0
B B3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.3365110000000007,
2.316896346947582,
3.712159889847266e-7
],
[
0.7788370000000004,
1.1584481734737908,
2.006491465607995
],
[
1.557674,
0,
9.538002391075271e-17
],
[
0,
0,
0
]
] |
[
[
3.115348,
0,
1.9076004782150542e-16
],
[
1.330559524887256e-15,
3.4753445204213733,
-2.0064907231760167
],
[
0,
0,
4.01298256
]
] |
[
3,
3,
5,
5
] |
[
1,
1,
1
] | -0.172342
| 0
| 0
| 194
| 194
|
[
"Li",
"B"
] |
mp-22396
|
mp-22396
|
Nb4SiNi
|
# generated using pymatgen
data_Nb4SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25290300
_cell_length_b 6.25290300
_cell_length_c 4.96940000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4SiNi
_chemical_formula_sum 'Nb8 Si2 Ni2'
_cell_volume 194.29755648
_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
Nb Nb0 1 0.33690000 0.15533500 0.50000000 1
Nb Nb1 1 0.66310000 0.84466500 0.50000000 1
Nb Nb2 1 0.15533500 0.66310000 0.50000000 1
Nb Nb3 1 0.84466500 0.33690000 0.50000000 1
Nb Nb4 1 0.33690000 0.84466500 0.00000000 1
Nb Nb5 1 0.84466500 0.66310000 0.00000000 1
Nb Nb6 1 0.15533500 0.33690000 0.00000000 1
Nb Nb7 1 0.66310000 0.15533500 0.00000000 1
Si Si8 1 0.50000000 0.50000000 0.75000000 1
Si Si9 1 0.50000000 0.50000000 0.25000000 1
Ni Ni10 1 0.00000000 0.00000000 0.75000000 1
Ni Ni11 1 0.00000000 0.00000000 0.25000000 1
|
# generated using pymatgen
data_Nb4SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25290300
_cell_length_b 6.25290300
_cell_length_c 4.96940000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4SiNi
_chemical_formula_sum 'Nb8 Si2 Ni2'
_cell_volume 194.29755648
_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
Nb Nb0 1 0.15533500 0.33690000 0.50000000 1.0
Nb Nb1 1 0.84466500 0.66310000 0.50000000 1.0
Nb Nb2 1 0.66310000 0.15533500 0.50000000 1.0
Nb Nb3 1 0.33690000 0.84466500 0.50000000 1.0
Nb Nb4 1 0.84466500 0.33690000 0.00000000 1.0
Nb Nb5 1 0.66310000 0.84466500 0.00000000 1.0
Nb Nb6 1 0.33690000 0.15533500 0.00000000 1.0
Nb Nb7 1 0.15533500 0.66310000 0.00000000 1.0
Si Si8 1 0.50000000 0.50000000 0.75000000 1.0
Si Si9 1 0.50000000 0.50000000 0.25000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.75000000 1.0
Ni Ni11 1 0.00000000 0.00000000 0.25000000 1.0
|
[
[
2.4846999999999997,
2.1066030206999993,
0.9712946875050003
],
[
2.4846999999999992,
4.1462999793,
5.281608312495
],
[
2.4847,
0.971294687505,
4.1462999793
],
[
2.4846999999999997,
5.281608312495,
2.1066030207
],
[
-1.2899223231871988e-16,
2.1066030206999993,
5.281608312495
],
[
-3.2340523571235267e-16,
5.281608312495,
4.1462999793
],
[
-5.947464650409133e-17,
0.971294687505,
2.1066030206999997
],
[
-2.538876498977241e-16,
4.1462999793,
0.9712946875050003
],
[
3.72705,
3.1264515,
3.1264515
],
[
1.2423499999999998,
3.1264515,
3.1264515
],
[
3.72705,
0,
2.282159926381072e-16
],
[
1.24235,
0,
7.607199754603572e-17
]
] |
[
[
4.9694,
0,
3.042879901841429e-16
],
[
-3.828798822164441e-16,
6.252903,
3.828798822164441e-16
],
[
0,
0,
6.252903
]
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.360344
| 0
| 0.004153
| 124
| 124
|
[
"Nb",
"Si",
"Ni"
] |
mp-1188929
|
mp-1188929
|
Ti(NbS2)3
|
# generated using pymatgen
data_Ti(NbS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80352245
_cell_length_b 5.80352245
_cell_length_c 12.55670700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000510
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(NbS2)3
_chemical_formula_sum 'Ti2 Nb6 S12'
_cell_volume 366.26018212
_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
Ti Ti0 1 0.33333300 0.66666700 0.25000000 1
Ti Ti1 1 0.66666700 0.33333300 0.75000000 1
Nb Nb2 1 0.00000000 0.00000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
Nb Nb4 1 0.33333300 0.66666700 0.99802900 1
Nb Nb5 1 0.66666700 0.33333300 0.00197100 1
Nb Nb6 1 0.66666700 0.33333300 0.49802900 1
Nb Nb7 1 0.33333300 0.66666700 0.50197100 1
S S8 1 0.33197200 0.33417200 0.37352500 1
S S9 1 0.66582800 0.99780000 0.37352500 1
S S10 1 0.00220000 0.66802800 0.37352500 1
S S11 1 0.33417200 0.33197200 0.62647500 1
S S12 1 0.99780000 0.66582800 0.62647500 1
S S13 1 0.66802800 0.00220000 0.62647500 1
S S14 1 0.66802800 0.66582800 0.87352500 1
S S15 1 0.33417200 0.00220000 0.87352500 1
S S16 1 0.99780000 0.33197200 0.87352500 1
S S17 1 0.66582800 0.66802800 0.12647500 1
S S18 1 0.00220000 0.33417200 0.12647500 1
S S19 1 0.33197200 0.99780000 0.12647500 1
|
# generated using pymatgen
data_Ti(NbS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80352245
_cell_length_b 5.80352245
_cell_length_c 12.55670700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(NbS2)3
_chemical_formula_sum 'Ti2 Nb6 S12'
_cell_volume 366.26020128
_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
Ti Ti0 1 0.33333333 0.66666667 0.25000000 1.0
Ti Ti1 1 0.66666667 0.33333333 0.75000000 1.0
Nb Nb2 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb4 1 0.33333333 0.66666667 0.99802900 1.0
Nb Nb5 1 0.66666667 0.33333333 0.00197100 1.0
Nb Nb6 1 0.66666667 0.33333333 0.49802900 1.0
Nb Nb7 1 0.33333333 0.66666667 0.50197100 1.0
S S8 1 0.33197200 0.33417200 0.37352500 1.0
S S9 1 0.66582800 0.99780000 0.37352500 1.0
S S10 1 0.00220000 0.66802800 0.37352500 1.0
S S11 1 0.33417200 0.33197200 0.62647500 1.0
S S12 1 0.99780000 0.66582800 0.62647500 1.0
S S13 1 0.66802800 0.00220000 0.62647500 1.0
S S14 1 0.66802800 0.66582800 0.87352500 1.0
S S15 1 0.33417200 0.00220000 0.87352500 1.0
S S16 1 0.99780000 0.33197200 0.87352500 1.0
S S17 1 0.66582800 0.66802800 0.12647500 1.0
S S18 1 0.00220000 0.33417200 0.12647500 1.0
S S19 1 0.33197200 0.99780000 0.12647500 1.0
|
[
[
2.9017610013134587,
1.675332667426261,
9.41753025
],
[
-2.147734583745034e-16,
3.3506653348525224,
3.1391767500000007
],
[
0,
0,
6.2783535
],
[
0,
0,
0
],
[
2.9017610013134587,
1.675332667426261,
0.02474926949700052
],
[
-2.147734583745034e-16,
3.3506653348525224,
12.531957730503
],
[
-2.147734583745034e-16,
3.3506653348525224,
6.303102769497001
],
[
2.9017610013134587,
1.675332667426261,
6.253604230503002
],
[
3.8705313221679645,
0.011057195605013535,
7.866463017825002
],
[
0.9760711515338105,
1.6684906088124924,
7.866463017825001
],
[
3.8586805302386,
3.3464501978612775,
7.866463017825003
],
[
0.9687703208545055,
5.014940806673769,
4.6902439821750015
],
[
-1.925689849779648,
3.3575073934662907,
4.690243982175
],
[
0.9569195289251419,
1.6795478044175056,
4.690243982175001
],
[
-0.9687703208545061,
5.01494080667377,
1.5881095178250022
],
[
1.9256898497796473,
3.3575073934662907,
1.5881095178250013
],
[
-0.9569195289251418,
1.679547804417505,
1.5881095178250015
],
[
1.9329906804589525,
0.011057195605013309,
10.968597482175
],
[
4.827450851093105,
1.6684906088124924,
10.968597482175001
],
[
1.9448414723883167,
3.3464501978612775,
10.968597482175001
]
] |
[
[
5.8035220026269165,
0,
1.6440039824619349e-15
],
[
-2.9017610013134587,
5.025998002278783,
3.5536325960861527e-16
],
[
0,
0,
12.556707
]
] |
[
22,
22,
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.540785
| 0
| 0
| 182
| 182
|
[
"Nb",
"S",
"Ti"
] |
mp-21279
|
mp-21279
|
EuSi
|
# generated using pymatgen
data_EuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00538181
_cell_length_b 6.00538181
_cell_length_c 3.97353900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.03205518
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSi
_chemical_formula_sum 'Eu2 Si2'
_cell_volume 101.27461969
_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
Eu Eu0 1 0.14037900 0.85962100 0.25000000 1
Eu Eu1 1 0.85962100 0.14037900 0.75000000 1
Si Si2 1 0.43427800 0.56572200 0.25000000 1
Si Si3 1 0.56572200 0.43427800 0.75000000 1
|
# generated using pymatgen
data_EuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59321600
_cell_length_b 11.09778399
_cell_length_c 3.97353900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSi
_chemical_formula_sum 'Eu4 Si4'
_cell_volume 202.54923912
_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
Eu Eu0 1 0.50000000 0.35962100 0.75000000 1.0
Eu Eu1 1 0.00000000 0.14037900 0.25000000 1.0
Eu Eu2 1 0.00000000 0.85962100 0.75000000 1.0
Eu Eu3 1 0.50000000 0.64037900 0.25000000 1.0
Si Si4 1 0.50000000 0.06572200 0.75000000 1.0
Si Si5 1 0.00000000 0.43427800 0.25000000 1.0
Si Si6 1 0.00000000 0.56572200 0.75000000 1.0
Si Si7 1 0.50000000 0.93427800 0.25000000 1.0
|
[
[
2.9801542500000004,
3.648291512141297,
2.8093465124797903
],
[
0.9933847500000001,
0.5957782722652006,
1.4394747768858493
],
[
2.9801542500000004,
2.400963646574012,
-0.2043535242206722
],
[
0.9933847500000004,
1.843106137832485,
4.453174813586312
]
] |
[
[
3.973539,
0,
2.4330909088185875e-16
],
[
6.824984747112327e-16,
4.244069784406497,
-1.7565605206343613
],
[
0,
0,
6.005381810000001
]
] |
[
63,
63,
14,
14
] |
[
1,
1,
1
] | -0.590388
| 0
| 0
| 63
| 63
|
[
"Eu",
"Si"
] |
mp-1104332
|
mp-1104332
|
Er3Ga8Au3
|
# generated using pymatgen
data_Er3Ga8Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26501273
_cell_length_b 8.26501273
_cell_length_c 8.26501273
_cell_angle_alpha 149.53278309
_cell_angle_beta 108.81411399
_cell_angle_gamma 79.37278020
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Ga8Au3
_chemical_formula_sum 'Er3 Ga8 Au3'
_cell_volume 265.77825426
_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 0.00000000 1
Er Er1 1 0.19726700 0.19726700 0.00000000 1
Er Er2 1 0.80273300 0.80273300 0.00000000 1
Ga Ga3 1 0.07532400 0.35715600 0.71816800 1
Ga Ga4 1 0.92467600 0.64284400 0.28183200 1
Ga Ga5 1 0.63898700 0.35715600 0.28183200 1
Ga Ga6 1 0.36101300 0.64284400 0.71816800 1
Ga Ga7 1 0.78763500 0.15893800 0.62869700 1
Ga Ga8 1 0.21236500 0.84106200 0.37130300 1
Ga Ga9 1 0.53024100 0.15893800 0.37130300 1
Ga Ga10 1 0.46975900 0.84106200 0.62869700 1
Au Au11 1 0.00000000 0.50000000 0.50000000 1
Au Au12 1 0.80069400 0.00000000 0.80069400 1
Au Au13 1 0.19930600 0.00000000 0.19930600 1
|
# generated using pymatgen
data_Er3Ga8Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34335000
_cell_length_b 9.62085200
_cell_length_c 12.72070200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Ga8Au3
_chemical_formula_sum 'Er6 Ga16 Au6'
_cell_volume 531.55650826
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.00000000 1.0
Er Er1 1 0.50000000 0.50000000 0.30273300 1.0
Er Er2 1 0.50000000 0.50000000 0.69726700 1.0
Er Er3 1 0.00000000 0.00000000 0.50000000 1.0
Er Er4 1 0.00000000 0.00000000 0.80273300 1.0
Er Er5 1 0.00000000 0.00000000 0.19726700 1.0
Ga Ga6 1 0.50000000 0.21816800 0.14284400 1.0
Ga Ga7 1 0.50000000 0.78183200 0.85715600 1.0
Ga Ga8 1 0.50000000 0.78183200 0.14284400 1.0
Ga Ga9 1 0.50000000 0.21816800 0.85715600 1.0
Ga Ga10 1 0.00000000 0.62869700 0.84106200 1.0
Ga Ga11 1 0.00000000 0.37130300 0.15893800 1.0
Ga Ga12 1 0.00000000 0.37130300 0.84106200 1.0
Ga Ga13 1 0.00000000 0.62869700 0.15893800 1.0
Ga Ga14 1 0.00000000 0.71816800 0.64284400 1.0
Ga Ga15 1 0.00000000 0.28183200 0.35715600 1.0
Ga Ga16 1 0.00000000 0.28183200 0.64284400 1.0
Ga Ga17 1 0.00000000 0.71816800 0.35715600 1.0
Ga Ga18 1 0.50000000 0.12869700 0.34106200 1.0
Ga Ga19 1 0.50000000 0.87130300 0.65893800 1.0
Ga Ga20 1 0.50000000 0.87130300 0.34106200 1.0
Ga Ga21 1 0.50000000 0.12869700 0.65893800 1.0
Au Au22 1 0.50000000 0.00000000 0.00000000 1.0
Au Au23 1 0.00000000 0.80069400 0.00000000 1.0
Au Au24 1 0.00000000 0.19930600 0.00000000 1.0
Au Au25 1 0.00000000 0.50000000 0.50000000 1.0
Au Au26 1 0.50000000 0.30069400 0.50000000 1.0
Au Au27 1 0.50000000 0.69930600 0.50000000 1.0
|
[
[
2.857814406670532,
3.8366806470331016,
6.035853914790761
],
[
2.0507758912158978,
6.159660331669646,
8.999377579797104
],
[
3.6648529221251662,
1.5137009623965574,
3.072330249784418
],
[
2.04725111235575,
2.7701755074934287,
9.012320909873514
],
[
3.6683777009853142,
4.9031857865727755,
3.059386919708009
],
[
2.9067742812154505,
7.095373027951961,
5.856060243759567
],
[
2.8088545321256135,
0.5779882661142435,
6.215647585821955
],
[
1.3823994189940843,
3.604630528139246,
3.188708049889503
],
[
4.33322939434698,
4.068730765926958,
8.88299977969202
],
[
0.9899010774365342,
1.6295533712143693,
4.630000010189732
],
[
4.72572773590453,
6.043807922851834,
7.441707819391791
],
[
2.095367843119031,
1.266983143284853e-16,
8.835631610269731
],
[
5.411708463750673,
6.144014347991044,
4.9227200858722835
],
[
0.303920349590391,
1.5293469460751588,
7.14898774370924
]
] |
[
[
4.190735686238063,
0,
1.141237759620457
],
[
1.5248931271030017,
7.673361294066203,
2.6654573395015615
],
[
0,
0,
8.265012730459503
]
] |
[
68,
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
79,
79,
79
] |
[
1,
1,
1
] | -0.524096
| 0
| 0.021994
| 71
| 71
|
[
"Au",
"Er",
"Ga"
] |
mp-1186527
|
mp-1186527
|
Pm3Nd
|
# generated using pymatgen
data_Pm3Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33844543
_cell_length_b 7.33844543
_cell_length_c 6.02021800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999484
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Nd
_chemical_formula_sum 'Pm6 Nd2'
_cell_volume 280.77019921
_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
Pm Pm0 1 0.83360100 0.16639900 0.75000000 1
Pm Pm1 1 0.33279800 0.16639900 0.75000000 1
Pm Pm2 1 0.83360100 0.66720200 0.75000000 1
Pm Pm3 1 0.16639900 0.83360100 0.25000000 1
Pm Pm4 1 0.66720200 0.83360100 0.25000000 1
Pm Pm5 1 0.16639900 0.33279800 0.25000000 1
Nd Nd6 1 0.66666700 0.33333300 0.25000000 1
Nd Nd7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Pm3Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33844543
_cell_length_b 7.33844543
_cell_length_c 6.02021800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Nd
_chemical_formula_sum 'Pm6 Nd2'
_cell_volume 280.77018476
_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
Pm Pm0 1 0.83360100 0.16639900 0.75000000 1.0
Pm Pm1 1 0.33279800 0.16639900 0.75000000 1.0
Pm Pm2 1 0.83360100 0.66720200 0.75000000 1.0
Pm Pm3 1 0.16639900 0.83360100 0.25000000 1.0
Pm Pm4 1 0.66720200 0.83360100 0.25000000 1.0
Pm Pm5 1 0.16639900 0.33279800 0.25000000 1.0
Nd Nd6 1 0.66666667 0.33333333 0.25000000 1.0
Nd Nd7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
1.5050544999999997,
1.0575123194389864,
1.8316648764213677
],
[
1.5050545000000015,
4.24025585823431,
3.669222333126854
],
[
1.5050545000000004,
1.0575123194389864,
5.506780363101657
],
[
4.515163500000002,
5.297768177673296,
1.8375572662285102
],
[
4.515163500000001,
2.1150246388779737,
-1.9047697538183648e-7
],
[
4.515163500000002,
5.297768177673296,
-1.8375582204517797
],
[
4.515163500000001,
2.1184268323707616,
3.669222524216626
],
[
1.5050545000000008,
4.236853664741522,
-3.815667488148393e-7
]
] |
[
[
6.020218,
0,
3.68632035193464e-16
],
[
2.4331627984144986e-15,
6.3552804971122825,
-3.6692232873501225
],
[
0,
0,
7.33844543
]
] |
[
61,
61,
61,
61,
61,
61,
60,
60
] |
[
1,
1,
1
] | 0.030209
| 0
| 0.030209
| 194
| 194
|
[
"Nd",
"Pm"
] |
mp-1216018
|
mp-1216018
|
YThC3
|
# generated using pymatgen
data_YThC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29896256
_cell_length_b 7.29896256
_cell_length_c 7.29896256
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural YThC3
_chemical_formula_sum 'Y4 Th4 C12'
_cell_volume 299.33776897
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.09630300 0.50000000 0.00000000 1
Y Y1 1 0.40369700 0.40369700 0.40369700 1
Y Y2 1 0.00000000 0.09630300 0.50000000 1
Y Y3 1 0.50000000 0.00000000 0.09630300 1
Th Th4 1 0.90528300 0.90528300 0.90528300 1
Th Th5 1 0.59471700 0.50000000 0.00000000 1
Th Th6 1 0.00000000 0.59471700 0.50000000 1
Th Th7 1 0.50000000 0.00000000 0.59471700 1
C C8 1 0.75000000 0.45132400 0.70132400 1
C C9 1 0.25000000 0.04867600 0.79867600 1
C C10 1 0.25000000 0.21229400 0.96229400 1
C C11 1 0.75000000 0.28770600 0.53770600 1
C C12 1 0.04867600 0.79867600 0.25000000 1
C C13 1 0.45132400 0.70132400 0.75000000 1
C C14 1 0.28770600 0.53770600 0.75000000 1
C C15 1 0.21229400 0.96229400 0.25000000 1
C C16 1 0.70132400 0.75000000 0.45132400 1
C C17 1 0.79867600 0.25000000 0.04867600 1
C C18 1 0.96229400 0.25000000 0.21229400 1
C C19 1 0.53770600 0.75000000 0.28770600 1
|
# generated using pymatgen
data_YThC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42811600
_cell_length_b 8.42811600
_cell_length_c 8.42811600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YThC3
_chemical_formula_sum 'Y8 Th8 C24'
_cell_volume 598.67553754
_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
Y Y0 1 0.79815150 0.29815150 0.20184850 1.0
Y Y1 1 0.20184850 0.20184850 0.20184850 1.0
Y Y2 1 0.20184850 0.79815150 0.29815150 1.0
Y Y3 1 0.29815150 0.20184850 0.79815150 1.0
Y Y4 1 0.29815150 0.79815150 0.70184850 1.0
Y Y5 1 0.70184850 0.70184850 0.70184850 1.0
Y Y6 1 0.70184850 0.29815150 0.79815150 1.0
Y Y7 1 0.79815150 0.70184850 0.29815150 1.0
Th Th8 1 0.45264150 0.45264150 0.45264150 1.0
Th Th9 1 0.04735850 0.54735850 0.95264150 1.0
Th Th10 1 0.95264150 0.04735850 0.54735850 1.0
Th Th11 1 0.54735850 0.95264150 0.04735850 1.0
Th Th12 1 0.95264150 0.95264150 0.95264150 1.0
Th Th13 1 0.54735850 0.04735850 0.45264150 1.0
Th Th14 1 0.45264150 0.54735850 0.04735850 1.0
Th Th15 1 0.04735850 0.45264150 0.54735850 1.0
C C16 1 0.50000000 0.25000000 0.20132400 1.0
C C17 1 0.50000000 0.75000000 0.29867600 1.0
C C18 1 0.50000000 0.75000000 0.46229400 1.0
C C19 1 0.50000000 0.25000000 0.03770600 1.0
C C20 1 0.75000000 0.29867600 0.50000000 1.0
C C21 1 0.25000000 0.20132400 0.50000000 1.0
C C22 1 0.25000000 0.03770600 0.50000000 1.0
C C23 1 0.75000000 0.46229400 0.50000000 1.0
C C24 1 0.20132400 0.50000000 0.25000000 1.0
C C25 1 0.29867600 0.50000000 0.75000000 1.0
C C26 1 0.46229400 0.50000000 0.75000000 1.0
C C27 1 0.03770600 0.50000000 0.25000000 1.0
C C28 1 0.00000000 0.75000000 0.70132400 1.0
C C29 1 0.00000000 0.25000000 0.79867600 1.0
C C30 1 0.00000000 0.25000000 0.96229400 1.0
C C31 1 0.00000000 0.75000000 0.53770600 1.0
C C32 1 0.25000000 0.79867600 0.00000000 1.0
C C33 1 0.75000000 0.70132400 0.00000000 1.0
C C34 1 0.75000000 0.53770600 0.00000000 1.0
C C35 1 0.25000000 0.96229400 0.00000000 1.0
C C36 1 0.70132400 0.00000000 0.75000000 1.0
C C37 1 0.79867600 0.00000000 0.25000000 1.0
C C38 1 0.96229400 0.00000000 0.25000000 1.0
C C39 1 0.53770600 0.00000000 0.75000000 1.0
|
[
[
5.161145922803849,
2.9797889871971694,
-2.9465692893933535
],
[
0.6627117810717049,
5.959577974394339,
3.4151772827575564
],
[
1.3890260837320967,
3.5537142248652676,
0.9821897626437037
],
[
3.1094080580000463,
5.38565273672624,
-1.450797757625975
],
[
0.6517976778269499,
2.5667515339083286e-16,
7.068517280965986
],
[
-1.72038197426795,
2.9797889871971694,
3.124323357065198
],
[
3.1148651096224245,
0.5644733470007092,
2.202542240579891
],
[
1.3944831353544747,
2.4153156401964604,
4.635529760849567
],
[
-0.525225735216108,
4.469683480795754,
-2.196131318870629
],
[
0.5252257352161076,
1.4898944935985847,
2.196131318870628
],
[
-0.600716096246986,
1.4898944935985854,
1.3999702149524047
],
[
0.600716096246986,
4.469683480795754,
-1.3999702149524065
],
[
3.2732813225769664,
3.269877404678788,
2.6698437205339385
],
[
-1.5528993483090159,
5.66948955691272,
2.1961313191963843
],
[
-0.98992843257747,
4.694395327898267,
1.3999702150134157
],
[
2.71031040684542,
4.244971633693241,
3.4660048247169066
],
[
2.7480555873608576,
1.7799829110802035,
-0.2368562014778114
],
[
5.853854283978891,
1.199806076116966,
2.6698437201294203
],
[
5.290883368247344,
0.22471184710251296,
3.4660048243123875
],
[
3.311026503092404,
2.7550771400946563,
-1.0330173056607788
]
] |
[
[
6.881527897071799,
0,
-2.432987521078711
],
[
-3.4407639485359,
5.959577974394339,
-2.4329875194606445
],
[
0,
0,
7.29896256
]
] |
[
39,
39,
39,
39,
90,
90,
90,
90,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.233652
| 0
| 0.054777
| 199
| 199
|
[
"C",
"Th",
"Y"
] |
mp-27359
|
mp-27359
|
CsScCl3
|
# generated using pymatgen
data_CsScCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64366159
_cell_length_b 7.64366159
_cell_length_c 6.00308900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999648
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsScCl3
_chemical_formula_sum 'Cs2 Sc2 Cl6'
_cell_volume 303.74443645
_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 0.66666700 0.33333300 0.25000000 1
Cs Cs1 1 0.33333300 0.66666700 0.75000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Sc Sc3 1 0.00000000 0.00000000 0.50000000 1
Cl Cl4 1 0.16034100 0.32068200 0.25000000 1
Cl Cl5 1 0.67931800 0.83965900 0.25000000 1
Cl Cl6 1 0.16034100 0.83965900 0.25000000 1
Cl Cl7 1 0.83965900 0.16034100 0.75000000 1
Cl Cl8 1 0.83965900 0.67931800 0.75000000 1
Cl Cl9 1 0.32068200 0.16034100 0.75000000 1
|
# generated using pymatgen
data_CsScCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64366159
_cell_length_b 7.64366159
_cell_length_c 6.00308900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsScCl3
_chemical_formula_sum 'Cs2 Sc2 Cl6'
_cell_volume 303.74442543
_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 0.66666667 0.33333333 0.25000000 1.0
Cs Cs1 1 0.33333333 0.66666667 0.75000000 1.0
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc3 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl4 1 0.16034100 0.32068200 0.25000000 1.0
Cl Cl5 1 0.67931800 0.83965900 0.25000000 1.0
Cl Cl6 1 0.16034100 0.83965900 0.25000000 1.0
Cl Cl7 1 0.83965900 0.16034100 0.75000000 1.0
Cl Cl8 1 0.83965900 0.67931800 0.75000000 1.0
Cl Cl9 1 0.32068200 0.16034100 0.75000000 1.0
|
[
[
4.502316750000001,
2.2065351165559246,
3.821830659440216
],
[
1.5007722500000018,
4.413070233111847,
-2.711195673825654e-7
],
[
0,
0,
0
],
[
3.0015445,
0,
1.8379159322116713e-16
],
[
4.502316750000002,
5.55821120829669,
-1.983442621968691
],
[
4.502316750000001,
2.1227882827421602,
-1.3041474667686606e-7
],
[
4.502316750000002,
5.55821120829669,
1.9834419390247382
],
[
1.5007722500000005,
1.0613941413710797,
1.8383884492959115
],
[
1.5007722499999998,
1.0613941413710797,
5.805273010289341
],
[
1.5007722500000018,
4.496817066925611,
3.8218305187353963
]
] |
[
[
6.003089,
0,
3.6758318644233427e-16
],
[
2.5343613840987408e-15,
6.61960534966777,
-3.82183120167935
],
[
0,
0,
7.643661589999999
]
] |
[
55,
55,
21,
21,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.337752
| 0
| 0.018809
| 194
| 194
|
[
"Cl",
"Cs",
"Sc"
] |
mp-979967
|
mp-979967
|
Yb2GaHg
|
# generated using pymatgen
data_Yb2GaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20855138
_cell_length_b 5.20855138
_cell_length_c 5.20855138
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2GaHg
_chemical_formula_sum 'Yb2 Ga1 Hg1'
_cell_volume 99.91618875
_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 0.25000000 0.25000000 0.25000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Yb2GaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36600400
_cell_length_b 7.36600400
_cell_length_c 7.36600400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2GaHg
_chemical_formula_sum 'Yb8 Ga4 Hg4'
_cell_volume 399.66475530
_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
Yb Yb0 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb1 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb2 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb3 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb4 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb5 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb6 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb7 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.510737811996494,
3.1895732950172917,
7.812827069999998
],
[
1.503579270665498,
1.0631910983390973,
2.6042756899999997
],
[
3.007158541330996,
2.1263821966781946,
5.208551379999999
],
[
0,
0,
0
]
] |
[
[
4.510737811996495,
0,
2.6042756899999993
],
[
1.5035792706654973,
4.252764393356389,
2.6042756899999993
],
[
0,
0,
5.208551379999999
]
] |
[
70,
70,
31,
80
] |
[
1,
1,
1
] | -0.577963
| 0
| 0.000174
| 225
| 225
|
[
"Yb",
"Ga",
"Hg"
] |
mp-569001
|
mp-569001
|
Sr2LiCoN2
|
# generated using pymatgen
data_Sr2LiCoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42960600
_cell_length_b 5.42960600
_cell_length_c 7.38198400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LiCoN2
_chemical_formula_sum 'Sr4 Li2 Co2 N4'
_cell_volume 217.62547486
_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 0.00000000 0.50000000 0.75000000 1
Sr Sr1 1 0.00000000 0.50000000 0.25000000 1
Sr Sr2 1 0.50000000 0.00000000 0.25000000 1
Sr Sr3 1 0.50000000 0.00000000 0.75000000 1
Li Li4 1 0.00000000 0.00000000 0.50000000 1
Li Li5 1 0.50000000 0.50000000 0.00000000 1
Co Co6 1 0.50000000 0.50000000 0.50000000 1
Co Co7 1 0.00000000 0.00000000 0.00000000 1
N N8 1 0.73527000 0.73527000 0.50000000 1
N N9 1 0.76473000 0.23527000 0.00000000 1
N N10 1 0.26473000 0.26473000 0.50000000 1
N N11 1 0.23527000 0.76473000 0.00000000 1
|
# generated using pymatgen
data_Sr2LiCoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42960600
_cell_length_b 5.42960600
_cell_length_c 7.38198400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LiCoN2
_chemical_formula_sum 'Sr4 Li2 Co2 N4'
_cell_volume 217.62547486
_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 0.00000000 0.50000000 0.75000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr3 1 0.50000000 0.00000000 0.75000000 1.0
Li Li4 1 0.00000000 0.00000000 0.50000000 1.0
Li Li5 1 0.50000000 0.50000000 0.00000000 1.0
Co Co6 1 0.50000000 0.50000000 0.50000000 1.0
Co Co7 1 0.00000000 0.00000000 0.00000000 1.0
N N8 1 0.73527000 0.73527000 0.50000000 1.0
N N9 1 0.76473000 0.23527000 0.00000000 1.0
N N10 1 0.26473000 0.26473000 0.50000000 1.0
N N11 1 0.23527000 0.76473000 0.00000000 1.0
|
[
[
-1.662337402132816e-16,
2.714803,
5.536488
],
[
-1.662337402132816e-16,
2.714803,
1.8454960000000002
],
[
2.714803,
0,
1.8454960000000002
],
[
2.714803,
0,
5.536488
],
[
0,
0,
3.690992
],
[
2.714803,
2.714803,
3.324674804265632e-16
],
[
2.714803,
2.714803,
3.6909920000000005
],
[
0,
0,
0
],
[
3.9922264036199993,
3.9922264036199997,
3.6909920000000005
],
[
4.15218259638,
1.27742340362,
3.324674804265632e-16
],
[
1.43737959638,
1.43737959638,
3.690992
],
[
1.2774234036199998,
4.15218259638,
3.324674804265632e-16
]
] |
[
[
5.429606,
0,
3.324674804265632e-16
],
[
-3.324674804265632e-16,
5.429606,
3.324674804265632e-16
],
[
0,
0,
7.381984
]
] |
[
38,
38,
38,
38,
3,
3,
27,
27,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.64498
| 0.2622
| 0
| 136
| 136
|
[
"Co",
"Li",
"N",
"Sr"
] |
mp-37722
|
mp-37722
|
KBH4
|
# generated using pymatgen
data_KBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72771400
_cell_length_b 4.72771400
_cell_length_c 6.67324500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBH4
_chemical_formula_sum 'K2 B2 H8'
_cell_volume 149.15556527
_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 0.00000000 0.00000000 0.00000000 1
K K1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.50000000 0.50000000 0.00000000 1
B B3 1 0.00000000 0.00000000 0.50000000 1
H H4 1 0.78817300 0.00000000 0.39281600 1
H H5 1 0.00000000 0.21182700 0.60718400 1
H H6 1 0.21182700 0.00000000 0.39281600 1
H H7 1 0.28817300 0.50000000 0.10718400 1
H H8 1 0.50000000 0.28817300 0.89281600 1
H H9 1 0.50000000 0.71182700 0.89281600 1
H H10 1 0.71182700 0.50000000 0.10718400 1
H H11 1 0.00000000 0.78817300 0.60718400 1
|
# generated using pymatgen
data_KBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72771400
_cell_length_b 4.72771400
_cell_length_c 6.67324500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBH4
_chemical_formula_sum 'K2 B2 H8'
_cell_volume 149.15556527
_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 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.50000000 0.50000000 0.00000000 1.0
B B3 1 0.00000000 0.00000000 0.50000000 1.0
H H4 1 0.78817300 0.00000000 0.39281600 1.0
H H5 1 0.00000000 0.21182700 0.60718400 1.0
H H6 1 0.21182700 0.00000000 0.39281600 1.0
H H7 1 0.28817300 0.50000000 0.10718400 1.0
H H8 1 0.50000000 0.28817300 0.89281600 1.0
H H9 1 0.50000000 0.71182700 0.89281600 1.0
H H10 1 0.71182700 0.50000000 0.10718400 1.0
H H11 1 0.00000000 0.78817300 0.60718400 1.0
|
[
[
0,
0,
0
],
[
2.363857,
2.363857,
3.3366225000000003
],
[
2.363857,
2.363857,
2.8948899086920647e-16
],
[
0,
0,
3.3366225
],
[
3.726256526522,
0,
2.62135740792
],
[
-6.13215844688514e-17,
1.001457473478,
4.051887592079999
],
[
1.001457473478,
0,
2.6213574079199997
],
[
1.3623995265219997,
2.363857,
0.7152650920800002
],
[
2.363857,
1.362399526522,
5.95797990792
],
[
2.363857,
3.3653144734779996,
5.95797990792
],
[
3.3653144734779996,
2.363857,
0.7152650920800003
],
[
-2.2816740640035506e-16,
3.726256526522,
4.05188759208
]
] |
[
[
4.727714,
0,
2.8948899086920647e-16
],
[
-2.8948899086920647e-16,
4.727714,
2.8948899086920647e-16
],
[
0,
0,
6.673245
]
] |
[
19,
19,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.510806
| 6.2677
| 0
| 137
| 137
|
[
"B",
"H",
"K"
] |
mp-9353
|
mp-9353
|
Dy5Ni2Sb
|
# generated using pymatgen
data_Dy5Ni2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59493958
_cell_length_b 8.59493958
_cell_length_c 8.59493958
_cell_angle_alpha 127.38733050
_cell_angle_beta 127.38733050
_cell_angle_gamma 77.61965217
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Ni2Sb
_chemical_formula_sum 'Dy10 Ni4 Sb2'
_cell_volume 388.68315579
_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 0.51950800 0.70634200 0.50000000 1
Dy Dy1 1 0.01950800 0.51950800 0.81316600 1
Dy Dy2 1 0.70634200 0.20634200 0.18683400 1
Dy Dy3 1 0.98049200 0.48049200 0.18683400 1
Dy Dy4 1 0.20634200 0.01950800 0.50000000 1
Dy Dy5 1 0.48049200 0.29365800 0.50000000 1
Dy Dy6 1 0.79365800 0.98049200 0.50000000 1
Dy Dy7 1 0.29365800 0.79365800 0.81316600 1
Dy Dy8 1 0.00000000 0.00000000 0.00000000 1
Dy Dy9 1 0.50000000 0.50000000 0.00000000 1
Ni Ni10 1 0.36856500 0.86856500 0.23713100 1
Ni Ni11 1 0.86856500 0.63143400 0.50000000 1
Ni Ni12 1 0.63143400 0.13143400 0.76286900 1
Ni Ni13 1 0.13143400 0.36856500 0.50000000 1
Sb Sb14 1 0.75000000 0.75000000 0.00000000 1
Sb Sb15 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_Dy5Ni2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61804400
_cell_length_b 7.61804400
_cell_length_c 13.39487800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Ni2Sb
_chemical_formula_sum 'Dy20 Ni8 Sb4'
_cell_volume 777.36631212
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.15658300 0.34341700 0.13707500 1.0
Dy Dy1 1 0.65658300 0.15658300 0.13707500 1.0
Dy Dy2 1 0.34341700 0.84341700 0.13707500 1.0
Dy Dy3 1 0.84341700 0.34341700 0.36292500 1.0
Dy Dy4 1 0.84341700 0.65658300 0.13707500 1.0
Dy Dy5 1 0.34341700 0.15658300 0.36292500 1.0
Dy Dy6 1 0.65658300 0.84341700 0.36292500 1.0
Dy Dy7 1 0.15658300 0.65658300 0.36292500 1.0
Dy Dy8 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy9 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy10 1 0.65658300 0.84341700 0.63707500 1.0
Dy Dy11 1 0.15658300 0.65658300 0.63707500 1.0
Dy Dy12 1 0.84341700 0.34341700 0.63707500 1.0
Dy Dy13 1 0.34341700 0.84341700 0.86292500 1.0
Dy Dy14 1 0.34341700 0.15658300 0.63707500 1.0
Dy Dy15 1 0.84341700 0.65658300 0.86292500 1.0
Dy Dy16 1 0.15658300 0.34341700 0.86292500 1.0
Dy Dy17 1 0.65658300 0.15658300 0.86292500 1.0
Dy Dy18 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy19 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni20 1 0.86856550 0.36856550 0.00000000 1.0
Ni Ni21 1 0.36856550 0.13143450 0.00000000 1.0
Ni Ni22 1 0.13143450 0.63143450 0.00000000 1.0
Ni Ni23 1 0.63143450 0.86856550 0.00000000 1.0
Ni Ni24 1 0.36856550 0.86856550 0.50000000 1.0
Ni Ni25 1 0.86856550 0.63143450 0.50000000 1.0
Ni Ni26 1 0.63143450 0.13143450 0.50000000 1.0
Ni Ni27 1 0.13143450 0.36856550 0.50000000 1.0
Sb Sb28 1 0.50000000 0.50000000 0.25000000 1.0
Sb Sb29 1 0.00000000 0.00000000 0.25000000 1.0
Sb Sb30 1 0.00000000 0.00000000 0.75000000 1.0
Sb Sb31 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
3.515212517254544,
0.12918205139672134,
4.418869887906695
],
[
-0.2111694273609769,
1.3663975214938655,
5.476146766909487
],
[
3.956604300715382,
3.4401839838531925,
2.100055878469143
],
[
5.371236759942646,
5.255606343419075,
-3.6333889640085726
],
[
0.23022235609986025,
4.677399453950336,
3.157332757471935
],
[
1.644854815327125,
6.492821813516219,
-2.5761120850057795
],
[
4.929844976481809,
1.9446044109626035,
-1.3145749545710195
],
[
1.2034630318662873,
3.1818198810597482,
-0.25729807556822726
],
[
0,
0,
0
],
[
2.5800336662908343,
3.3110019324564703,
-3.376090888549542
],
[
2.297599565718833,
0.8703564559809678,
6.906888916945834
],
[
5.316370140163504,
2.440638854471638,
4.418267664255239
],
[
2.862462606795504,
5.7516407869281085,
3.5307980282576987
],
[
-0.1563079676491673,
4.181358388437438,
6.019419280948293
],
[
3.870050499436252,
4.966502898684706,
-0.7666665428243133
],
[
1.2900168331454172,
1.6555009662282352,
2.609424345725229
]
] |
[
[
6.829099847461082,
0,
-3.3760908882573126
],
[
-1.669032514879413,
6.622003864912941,
-3.3760908888417713
],
[
0,
0,
8.59493958
]
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
28,
28,
28,
28,
51,
51
] |
[
1,
1,
1
] | -0.559313
| 0
| 0
| 140
| 140
|
[
"Dy",
"Ni",
"Sb"
] |
mp-1217923
|
mp-1217923
|
TaNi6Mo
|
# generated using pymatgen
data_TaNi6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25823000
_cell_length_b 4.51673600
_cell_length_c 5.09279400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNi6Mo
_chemical_formula_sum 'Ta1 Ni6 Mo1'
_cell_volume 97.95123860
_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 0.00000000 0.34555000 0.00000000 1
Ni Ni1 1 0.00000000 0.33501100 0.50000000 1
Ni Ni2 1 0.50000000 0.67643800 0.00000000 1
Ni Ni3 1 0.50000000 0.15683600 0.74605800 1
Ni Ni4 1 0.50000000 0.15683600 0.25394200 1
Ni Ni5 1 0.00000000 0.83901900 0.74512400 1
Ni Ni6 1 0.00000000 0.83901900 0.25487600 1
Mo Mo7 1 0.50000000 0.65129100 0.50000000 1
|
# generated using pymatgen
data_TaNi6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25823000
_cell_length_b 4.51673600
_cell_length_c 5.09279400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNi6Mo
_chemical_formula_sum 'Ta1 Ni6 Mo1'
_cell_volume 97.95123860
_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 0.00000000 0.65445000 0.00000000 1.0
Ni Ni1 1 0.00000000 0.66498900 0.50000000 1.0
Ni Ni2 1 0.50000000 0.32356200 0.00000000 1.0
Ni Ni3 1 0.50000000 0.84316400 0.74605800 1.0
Ni Ni4 1 0.50000000 0.84316400 0.25394200 1.0
Ni Ni5 1 0.00000000 0.16098100 0.74512400 1.0
Ni Ni6 1 0.00000000 0.16098100 0.25487600 1.0
Mo Mo7 1 0.50000000 0.34870900 0.50000000 1.0
|
[
[
-9.556887208897727e-17,
1.5607581248,
9.556887208897727e-17
],
[
-9.265409754709988e-17,
1.513156244096,
2.546397
],
[
2.129115,
3.055291866368,
3.1745336371875657e-16
],
[
2.129115,
0.708386807296,
3.799519706052
],
[
2.129115,
0.708386807296,
1.293274293948
],
[
-2.3204774849145306e-16,
3.7896273219839998,
3.794763036456
],
[
-2.3204774849145306e-16,
3.7896273219839998,
1.2980309635440002
],
[
2.129115,
2.9417095061759997,
2.5463970000000002
]
] |
[
[
4.25823,
0,
2.607413869766617e-16
],
[
-2.76570314249681e-16,
4.516736,
2.76570314249681e-16
],
[
0,
0,
5.092794
]
] |
[
73,
28,
28,
28,
28,
28,
28,
42
] |
[
1,
1,
1
] | -0.229881
| 0
| 0
| 25
| 25
|
[
"Mo",
"Ni",
"Ta"
] |
mp-1113700
|
mp-1113700
|
Rb2YAgCl6
|
# generated using pymatgen
data_Rb2YAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61777873
_cell_length_b 7.61777873
_cell_length_c 7.61777873
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2YAgCl6
_chemical_formula_sum 'Rb2 Y1 Ag1 Cl6'
_cell_volume 312.58638936
_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74495400 0.25504600 0.25504600 1
Cl Cl5 1 0.25504600 0.25504600 0.74495400 1
Cl Cl6 1 0.25504600 0.74495400 0.74495400 1
Cl Cl7 1 0.25504600 0.74495400 0.25504600 1
Cl Cl8 1 0.74495400 0.25504600 0.74495400 1
Cl Cl9 1 0.74495400 0.74495400 0.25504600 1
|
# generated using pymatgen
data_Rb2YAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77316600
_cell_length_b 10.77316600
_cell_length_c 10.77316600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2YAgCl6
_chemical_formula_sum 'Rb8 Y4 Ag4 Cl24'
_cell_volume 1250.34555576
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Y Y8 1 0.00000000 0.50000000 0.00000000 1.0
Y Y9 1 0.00000000 0.00000000 0.50000000 1.0
Y Y10 1 0.50000000 0.50000000 0.50000000 1.0
Y Y11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25504600 0.00000000 1.0
Cl Cl17 1 0.75504600 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74495400 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75504600 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24495400 1.0
Cl Cl21 1 0.74495400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75504600 0.50000000 1.0
Cl Cl23 1 0.75504600 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24495400 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25504600 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74495400 1.0
Cl Cl27 1 0.74495400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25504600 0.50000000 1.0
Cl Cl29 1 0.25504600 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74495400 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25504600 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74495400 1.0
Cl Cl33 1 0.24495400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75504600 0.00000000 1.0
Cl Cl35 1 0.25504600 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24495400 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75504600 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24495400 1.0
Cl Cl39 1 0.24495400 0.50000000 0.00000000 1.0
|
[
[
2.1990633001962525,
1.5549725718272387,
3.8088893649999984
],
[
6.597189900588757,
4.664917715481716,
11.426668095000002
],
[
4.398126600392505,
3.1099451436544774,
7.6177787299999995
],
[
0,
0,
0
],
[
3.3207878971199594,
4.633532149091955,
5.75177335897158
],
[
2.243449193847414,
1.5863581382169996,
7.6177787299999995
],
[
5.475465303665051,
1.5863581382169996,
9.48378410102842
],
[
3.320787897119959,
4.6335321490919545,
9.48378410102842
],
[
5.475465303665052,
1.5863581382170004,
5.75177335897158
],
[
6.552804006937596,
4.633532149091955,
7.6177787299999995
]
] |
[
[
6.597189900588758,
0,
3.808889365000001
],
[
2.199063300196251,
6.219890287308955,
3.8088893650000006
],
[
0,
0,
7.6177787299999995
]
] |
[
37,
37,
39,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.177599
| 3.8124
| 0.007829
| 225
| 225
|
[
"Ag",
"Cl",
"Rb",
"Y"
] |
mp-973364
|
mp-973364
|
Mg
|
# generated using pymatgen
data_Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20371648
_cell_length_b 3.20371648
_cell_length_c 10.32128700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000997
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg
_chemical_formula_sum Mg4
_cell_volume 91.74292740
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.33333300 0.66666700 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1
Mg Mg3 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20371648
_cell_length_b 3.20371648
_cell_length_c 10.32128700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg
_chemical_formula_sum Mg4
_cell_volume 91.74293646
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.33333333 0.66666667 0.25000000 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.6018579986055688,
0.9248333325239955,
7.74096525
],
[
0,
0,
5.1606435
],
[
-4.4546440507114504e-17,
1.8496666650479912,
2.5803217500000004
]
] |
[
[
3.2037159972111366,
0,
9.075388799608391e-16
],
[
-1.6018579986055685,
2.7744999975719864,
1.9617105663038128e-16
],
[
0,
0,
10.321287
]
] |
[
12,
12,
12,
12
] |
[
1,
1,
1
] | 0.013328
| 0
| 0.013328
| 194
| 194
|
[
"Mg"
] |
mp-6167
|
mp-6167
|
Ba2NdNbO6
|
# generated using pymatgen
data_Ba2NdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11789269
_cell_length_b 6.11789269
_cell_length_c 6.17854721
_cell_angle_alpha 60.04388255
_cell_angle_beta 60.04388255
_cell_angle_gamma 60.11223137
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NdNbO6
_chemical_formula_sum 'Ba2 Nd1 Nb1 O6'
_cell_volume 163.76848159
_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 0.24842400 0.24842400 0.25737300 1
Ba Ba1 1 0.75157600 0.75157600 0.74262700 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.30135600 0.76854300 0.69454100 1
O O5 1 0.23145700 0.69864400 0.30545900 1
O O6 1 0.69864400 0.23145700 0.30545900 1
O O7 1 0.76854300 0.30135600 0.69454100 1
O O8 1 0.73037700 0.73037700 0.20518600 1
O O9 1 0.26962300 0.26962300 0.79481400 1
|
# generated using pymatgen
data_Ba2NdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59050401
_cell_length_b 6.12826800
_cell_length_c 6.17854721
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.23354985
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NdNbO6
_chemical_formula_sum 'Ba4 Nd2 Nb2 O12'
_cell_volume 327.53696380
_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 0.75157600 0.00000000 0.25737300 1.0
Ba Ba1 1 0.74842400 0.50000000 0.74262700 1.0
Ba Ba2 1 0.25157600 0.50000000 0.25737300 1.0
Ba Ba3 1 0.24842400 0.00000000 0.74262700 1.0
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd5 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb6 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.96505050 0.73359350 0.69454100 1.0
O O9 1 0.03494950 0.73359350 0.30545900 1.0
O O10 1 0.53494950 0.76640650 0.30545900 1.0
O O11 1 0.46505050 0.76640650 0.69454100 1.0
O O12 1 0.26962300 0.00000000 0.20518600 1.0
O O13 1 0.23037700 0.50000000 0.79481400 1.0
O O14 1 0.46505050 0.23359350 0.69454100 1.0
O O15 1 0.53494950 0.23359350 0.30545900 1.0
O O16 1 0.03494950 0.26640650 0.30545900 1.0
O O17 1 0.96505050 0.26640650 0.69454100 1.0
O O18 1 0.76962300 0.50000000 0.20518600 1.0
O O19 1 0.73037700 0.00000000 0.79481400 1.0
|
[
[
0.04349065700096276,
3.758309135681902,
0.0308248098456495
],
[
1.755097398528802,
1.2422618454057084,
3.069641869404203
],
[
0,
0,
0
],
[
-1.7622127718841425,
2.5002854905438054,
3.0580576984316368
],
[
0.002683670016888173,
3.4936189125109722,
2.85124485821362
],
[
-2.686832255886388,
3.8431538235180156,
1.8389901290125144
],
[
1.7959043855128762,
1.5069520685766375,
0.24922182103623286
],
[
4.485420311416153,
1.1574171575695955,
1.2614765502373384
],
[
4.029748383612644,
1.348268949633785,
-1.5687340176632356
],
[
-2.2311603280828796,
3.6523020314538255,
4.669200696913087
]
] |
[
[
5.323013599298048,
0,
-3.0156487176134203
],
[
-3.524425543768284,
5.00057098108761,
-0.03640626173561592
],
[
0,
0,
6.152521658598889
]
] |
[
56,
56,
60,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.374362
| 2.9943
| 0
| 12
| 12
|
[
"Ba",
"Nb",
"Nd",
"O"
] |
mp-8459
|
mp-8459
|
CdSO4
|
# generated using pymatgen
data_CdSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99780598
_cell_length_b 4.99780598
_cell_length_c 7.31344600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.64348870
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSO4
_chemical_formula_sum 'Cd2 S2 O8'
_cell_volume 166.03759988
_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
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1
S S2 1 0.64484700 0.35515300 0.75000000 1
S S3 1 0.35515300 0.64484700 0.25000000 1
O O4 1 0.23424600 0.31184100 0.25000000 1
O O5 1 0.76575400 0.68815900 0.75000000 1
O O6 1 0.31184100 0.23424600 0.75000000 1
O O7 1 0.68815900 0.76575400 0.25000000 1
O O8 1 0.26119900 0.73880100 0.41967600 1
O O9 1 0.73880100 0.26119900 0.91967600 1
O O10 1 0.73880100 0.26119900 0.58032400 1
O O11 1 0.26119900 0.73880100 0.08032400 1
|
# generated using pymatgen
data_CdSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39684000
_cell_length_b 8.41346400
_cell_length_c 7.31344600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSO4
_chemical_formula_sum 'Cd4 S4 O16'
_cell_volume 332.07519973
_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
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1.0
S S4 1 0.50000000 0.85515300 0.75000000 1.0
S S5 1 0.50000000 0.14484700 0.25000000 1.0
S S6 1 0.00000000 0.35515300 0.75000000 1.0
S S7 1 0.00000000 0.64484700 0.25000000 1.0
O O8 1 0.27304350 0.03879750 0.25000000 1.0
O O9 1 0.72695650 0.96120250 0.75000000 1.0
O O10 1 0.27304350 0.96120250 0.75000000 1.0
O O11 1 0.72695650 0.03879750 0.25000000 1.0
O O12 1 0.50000000 0.23880100 0.41967600 1.0
O O13 1 0.50000000 0.76119900 0.91967600 1.0
O O14 1 0.50000000 0.76119900 0.58032400 1.0
O O15 1 0.50000000 0.23880100 0.08032400 1.0
O O16 1 0.77304350 0.53879750 0.25000000 1.0
O O17 1 0.22695650 0.46120250 0.75000000 1.0
O O18 1 0.77304350 0.46120250 0.75000000 1.0
O O19 1 0.22695650 0.53879750 0.25000000 1.0
O O20 1 0.00000000 0.73880100 0.41967600 1.0
O O21 1 0.00000000 0.26119900 0.91967600 1.0
O O22 1 0.00000000 0.26119900 0.58032400 1.0
O O23 1 0.00000000 0.73880100 0.08032400 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.656723
],
[
0.431163868066008,
2.9292853470834848,
1.828361500000001
],
[
2.4827029462886028,
1.6133198710279195,
5.4850845
],
[
1.0703664008134102,
1.0640871019217242,
5.4850845
],
[
1.8435004135412008,
3.4785181161896808,
1.8283615000000013
],
[
0.5208583862370564,
1.4165705538210784,
1.8283615000000002
],
[
2.393008428117555,
3.126034664290326,
5.4850845
],
[
3.1480612297025705,
1.1865239403654808,
4.2441682365040005
],
[
-0.23419441534795898,
3.3560812777459246,
0.5874452365040007
],
[
-0.23419441534795898,
3.3560812777459246,
3.0692777634960016
],
[
3.1480612297025705,
1.1865239403654808,
6.726000763496
]
] |
[
[
4.99780598,
0,
3.0602735480832504e-16
],
[
-2.0839391656453885,
4.5426052181114045,
3.0602735480832504e-16
],
[
0,
0,
7.313446
]
] |
[
48,
48,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.914592
| 3.1398
| 0
| 63
| 63
|
[
"Cd",
"S",
"O"
] |
mp-7610
|
mp-7610
|
Li2CaSiO4
|
# generated using pymatgen
data_Li2CaSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87726339
_cell_length_b 4.87726339
_cell_length_c 4.87726339
_cell_angle_alpha 117.64062523
_cell_angle_beta 117.64062523
_cell_angle_gamma 94.13756868
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CaSiO4
_chemical_formula_sum 'Li2 Ca1 Si1 O4'
_cell_volume 84.72436341
_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 0.75000000 0.50000000 1
Li Li1 1 0.75000000 0.25000000 0.50000000 1
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.94792500 0.33160200 0.00000000 1
O O5 1 0.33160200 0.94792500 0.00000000 1
O O6 1 0.66839800 0.66839800 0.61632200 1
O O7 1 0.05207500 0.05207500 0.38367800 1
|
# generated using pymatgen
data_Li2CaSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05015000
_cell_length_b 5.05015000
_cell_length_c 6.64400200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CaSiO4
_chemical_formula_sum 'Li4 Ca2 Si2 O8'
_cell_volume 169.44872704
_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 0.50000000 0.00000000 0.25000000 1.0
Li Li1 1 0.00000000 0.50000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.75000000 1.0
Li Li3 1 0.50000000 0.00000000 0.75000000 1.0
Ca Ca4 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca5 1 0.50000000 0.50000000 0.00000000 1.0
Si Si6 1 0.00000000 0.00000000 0.00000000 1.0
Si Si7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.69183850 0.30816150 0.63976350 1.0
O O9 1 0.30816150 0.69183850 0.63976350 1.0
O O10 1 0.30816150 0.30816150 0.36023650 1.0
O O11 1 0.19183850 0.19183850 0.86023650 1.0
O O12 1 0.19183850 0.80816150 0.13976350 1.0
O O13 1 0.80816150 0.19183850 0.13976350 1.0
O O14 1 0.80816150 0.80816150 0.86023650 1.0
O O15 1 0.69183850 0.69183850 0.36023650 1.0
|
[
[
1.4757064590494584,
1.0051329900145545,
2.4386316949067623
],
[
0.10647435798751528,
3.0153989700436634,
-0.17595080804159496
],
[
-1.3692321010619426,
2.0102659800291085,
2.2626808870516424
],
[
0,
0,
0
],
[
3.4125648128081747,
1.333216439019225,
2.2439077320930507
],
[
-2.5958586787982845,
3.8111627582381855,
1.283733955401886
],
[
1.515128177871797,
0.2093732223519917,
-0.6324781377055436
],
[
0.8325273221922607,
2.6873115005070316,
1.630198223940942
]
] |
[
[
4.320645019160859,
0,
-2.2626808872381172
],
[
-2.738464202123886,
4.020531960058217,
-0.35190161589671537
],
[
0,
0,
4.87726339
]
] |
[
3,
3,
20,
14,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.03037
| 5.4874
| 0.004956
| 121
| 121
|
[
"Ca",
"Li",
"O",
"Si"
] |
mp-1218719
|
mp-1218719
|
Sr2Sm2TlNi2O9
|
# generated using pymatgen
data_Sr2Sm2TlNi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.13115950
_cell_length_b 15.12827189
_cell_length_c 3.80617583
_cell_angle_alpha 82.81704731
_cell_angle_beta 82.73080099
_cell_angle_gamma 14.45215170
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Sm2TlNi2O9
_chemical_formula_sum 'Sr2 Sm2 Tl1 Ni2 O9'
_cell_volume 215.68412080
_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 0.41022800 0.42029300 0.57970700 1
Sr Sr1 1 0.57970700 0.58977200 0.41022800 1
Sm Sm2 1 0.29666900 0.29813100 0.70186900 1
Sm Sm3 1 0.70186900 0.70333100 0.29666900 1
Tl Tl4 1 0.96193000 0.03807000 0.96193000 1
Ni Ni5 1 0.85066600 0.85347100 0.14652900 1
Ni Ni6 1 0.14652900 0.14933400 0.85066600 1
O O7 1 0.84837700 0.85090700 0.64898700 1
O O8 1 0.34827100 0.35101300 0.14909300 1
O O9 1 0.14909300 0.15162300 0.34827100 1
O O10 1 0.64898700 0.65172900 0.84837700 1
O O11 1 0.92959900 0.92806500 0.07193500 1
O O12 1 0.07193500 0.07040100 0.92959900 1
O O13 1 0.77949600 0.78032900 0.21967100 1
O O14 1 0.21967100 0.22050400 0.77949600 1
O O15 1 0.52197300 0.47802700 0.52197300 1
|
# generated using pymatgen
data_Sr2Sm2TlNi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36648800
_cell_length_b 5.39895400
_cell_length_c 29.77682400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Sm2TlNi2O9
_chemical_formula_sum 'Sr8 Sm8 Tl4 Ni8 O36'
_cell_volume 862.73648353
_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 0.00000000 0.00503250 0.41526050 1.0
Sr Sr1 1 0.50000000 0.00503250 0.08473950 1.0
Sr Sr2 1 0.00000000 0.50503250 0.91526050 1.0
Sr Sr3 1 0.50000000 0.50503250 0.58473950 1.0
Sr Sr4 1 0.50000000 0.50503250 0.41526050 1.0
Sr Sr5 1 0.00000000 0.50503250 0.08473950 1.0
Sr Sr6 1 0.50000000 0.00503250 0.91526050 1.0
Sr Sr7 1 0.00000000 0.00503250 0.58473950 1.0
Sm Sm8 1 0.00000000 0.00073100 0.29740000 1.0
Sm Sm9 1 0.50000000 0.00073100 0.20260000 1.0
Sm Sm10 1 0.00000000 0.50073100 0.79740000 1.0
Sm Sm11 1 0.50000000 0.50073100 0.70260000 1.0
Sm Sm12 1 0.50000000 0.50073100 0.29740000 1.0
Sm Sm13 1 0.00000000 0.50073100 0.20260000 1.0
Sm Sm14 1 0.50000000 0.00073100 0.79740000 1.0
Sm Sm15 1 0.00000000 0.00073100 0.70260000 1.0
Tl Tl16 1 0.50000000 0.53807000 0.00000000 1.0
Tl Tl17 1 0.50000000 0.03807000 0.50000000 1.0
Tl Tl18 1 0.00000000 0.03807000 0.00000000 1.0
Tl Tl19 1 0.00000000 0.53807000 0.50000000 1.0
Ni Ni20 1 0.50000000 0.00140250 0.35206850 1.0
Ni Ni21 1 0.00000000 0.00140250 0.14793150 1.0
Ni Ni22 1 0.50000000 0.50140250 0.85206850 1.0
Ni Ni23 1 0.00000000 0.50140250 0.64793150 1.0
Ni Ni24 1 0.00000000 0.50140250 0.35206850 1.0
Ni Ni25 1 0.50000000 0.50140250 0.14793150 1.0
Ni Ni26 1 0.00000000 0.00140250 0.85206850 1.0
Ni Ni27 1 0.50000000 0.00140250 0.64793150 1.0
O O28 1 0.24994700 0.25131800 0.34964200 1.0
O O29 1 0.25005300 0.75131800 0.34964200 1.0
O O30 1 0.24994700 0.75131800 0.15035800 1.0
O O31 1 0.25005300 0.25131800 0.15035800 1.0
O O32 1 0.50000000 0.99923300 0.42883200 1.0
O O33 1 0.00000000 0.99923300 0.07116800 1.0
O O34 1 0.50000000 0.00041650 0.27991250 1.0
O O35 1 0.00000000 0.00041650 0.22008750 1.0
O O36 1 0.50000000 0.97802700 0.00000000 1.0
O O37 1 0.24994700 0.75131800 0.84964200 1.0
O O38 1 0.25005300 0.25131800 0.84964200 1.0
O O39 1 0.24994700 0.25131800 0.65035800 1.0
O O40 1 0.25005300 0.75131800 0.65035800 1.0
O O41 1 0.50000000 0.49923300 0.92883200 1.0
O O42 1 0.00000000 0.49923300 0.57116800 1.0
O O43 1 0.50000000 0.50041650 0.77991250 1.0
O O44 1 0.00000000 0.50041650 0.72008750 1.0
O O45 1 0.50000000 0.47802700 0.50000000 1.0
O O46 1 0.74994700 0.75131800 0.34964200 1.0
O O47 1 0.75005300 0.25131800 0.34964200 1.0
O O48 1 0.74994700 0.25131800 0.15035800 1.0
O O49 1 0.75005300 0.75131800 0.15035800 1.0
O O50 1 0.00000000 0.49923300 0.42883200 1.0
O O51 1 0.50000000 0.49923300 0.07116800 1.0
O O52 1 0.00000000 0.50041650 0.27991250 1.0
O O53 1 0.50000000 0.50041650 0.22008750 1.0
O O54 1 0.00000000 0.47802700 0.00000000 1.0
O O55 1 0.74994700 0.25131800 0.84964200 1.0
O O56 1 0.75005300 0.75131800 0.84964200 1.0
O O57 1 0.74994700 0.75131800 0.65035800 1.0
O O58 1 0.75005300 0.25131800 0.65035800 1.0
O O59 1 0.00000000 0.99923300 0.92883200 1.0
O O60 1 0.50000000 0.99923300 0.57116800 1.0
O O61 1 0.00000000 0.00041650 0.77991250 1.0
O O62 1 0.50000000 0.00041650 0.72008750 1.0
O O63 1 0.00000000 0.97802700 0.50000000 1.0
|
[
[
1.514212527521208,
1.586769967698733,
12.169088618911886
],
[
2.1401303248230983,
2.226619280810332,
2.0073497125143347
],
[
1.0955328533971729,
1.1255607807886185,
8.715220819832743
],
[
2.5920126029043455,
2.65534878799199,
5.461217511519641
],
[
3.6293765813935757,
0.14372909534608277,
-0.47591678329465886
],
[
3.1414362615204556,
3.222185834886151,
9.841348591243742
],
[
0.5409259915828141,
0.5637940825955284,
4.335089740120172
],
[
3.1745550164601752,
1.325210952054484,
10.008148652231705
],
[
1.2444527424676535,
3.2125057350577464,
10.008249550880244
],
[
0.5088509568128172,
2.460531115860429,
4.1681887847735375
],
[
2.4381702749640377,
0.5724359501880474,
4.168289674839435
],
[
3.433311308380539,
3.503807272717662,
12.090880714300942
],
[
0.2657969750110422,
0.2657912277767142,
2.085557617025731
],
[
2.8787559828849405,
2.9460462632601168,
7.726837920504281
],
[
0.811217049598037,
0.8324885852427747,
6.449600410842707
],
[
1.9313970359787906,
1.804738330995572,
-0.4759167795186701
]
] |
[
[
3.7763047614064873,
0,
-0.4759167836214031
],
[
-0.08311683073725501,
3.775389948675644,
-0.4759167750387645
],
[
0,
0,
15.128271890000002
]
] |
[
38,
38,
62,
62,
81,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.475667
| 0
| 0.015425
| 42
| 42
|
[
"Ni",
"O",
"Sm",
"Sr",
"Tl"
] |
mp-567698
|
mp-567698
|
CsTiI3
|
# generated using pymatgen
data_CsTiI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34314653
_cell_length_b 8.34314653
_cell_length_c 6.99566900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000423
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTiI3
_chemical_formula_sum 'Cs2 Ti2 I6'
_cell_volume 421.71554355
_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 0.66666700 0.33333300 0.25000000 1
Cs Cs1 1 0.33333300 0.66666700 0.75000000 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1
I I4 1 0.84145200 0.15854800 0.75000000 1
I I5 1 0.68290400 0.84145200 0.25000000 1
I I6 1 0.15854800 0.84145200 0.25000000 1
I I7 1 0.31709600 0.15854800 0.75000000 1
I I8 1 0.84145200 0.68290400 0.75000000 1
I I9 1 0.15854800 0.31709600 0.25000000 1
|
# generated using pymatgen
data_CsTiI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34314653
_cell_length_b 8.34314653
_cell_length_c 6.99566900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTiI3
_chemical_formula_sum 'Cs2 Ti2 I6'
_cell_volume 421.71556114
_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 0.66666667 0.33333333 0.25000000 1.0
Cs Cs1 1 0.33333333 0.66666667 0.75000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1.0
I I4 1 0.84145200 0.15854800 0.75000000 1.0
I I5 1 0.68290400 0.84145200 0.25000000 1.0
I I6 1 0.15854800 0.84145200 0.25000000 1.0
I I7 1 0.31709600 0.15854800 0.75000000 1.0
I I8 1 0.84145200 0.68290400 0.75000000 1.0
I I9 1 0.15854800 0.31709600 0.25000000 1.0
|
[
[
5.246751750000001,
2.408458844833149,
4.171573442810325
],
[
1.7489172500000025,
4.816917689666297,
3.556206490702587e-7
],
[
0,
0,
0
],
[
3.4978345,
0,
2.1418059121860913e-16
],
[
1.7489172500000012,
1.145568998791818,
1.9841838786320745
],
[
5.246751750000001,
2.291137997583636,
1.691488283673649e-7
],
[
5.246751750000003,
6.079807535707626,
2.1873899197989
],
[
1.748917250000002,
4.934238536915809,
4.171573629282147
],
[
1.7489172500000005,
1.1455689987918174,
6.358962820516753
],
[
5.246751750000003,
6.079807535707626,
-2.18738902208578
]
] |
[
[
6.995669,
0,
4.2836118243721827e-16
],
[
2.766285043794585e-15,
7.2253765344994445,
-4.171572731569026
],
[
0,
0,
8.34314653
]
] |
[
55,
55,
22,
22,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.26546
| 0
| 0.009522
| 194
| 194
|
[
"Cs",
"Ti",
"I"
] |
mp-1211249
|
mp-1211249
|
KTb(CO3)2
|
# generated using pymatgen
data_KTb(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44558098
_cell_length_b 6.44558098
_cell_length_c 6.98379480
_cell_angle_alpha 76.20532668
_cell_angle_beta 76.20532668
_cell_angle_gamma 96.39277401
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTb(CO3)2
_chemical_formula_sum 'K2 Tb2 C4 O12'
_cell_volume 269.26229002
_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 0.62015300 0.37984700 0.75000000 1
K K1 1 0.37984700 0.62015300 0.25000000 1
Tb Tb2 1 0.09617500 0.90382500 0.75000000 1
Tb Tb3 1 0.90382500 0.09617500 0.25000000 1
C C4 1 0.64547900 0.88959700 0.75804000 1
C C5 1 0.35452100 0.11040300 0.24196000 1
C C6 1 0.11040300 0.35452100 0.74196000 1
C C7 1 0.88959700 0.64547900 0.25804000 1
O O8 1 0.44395500 0.89560400 0.77967800 1
O O9 1 0.55604500 0.10439600 0.22032200 1
O O10 1 0.10439600 0.55604500 0.72032200 1
O O11 1 0.89560400 0.44395500 0.27967800 1
O O12 1 0.71434600 0.74920900 0.88310600 1
O O13 1 0.28565400 0.25079100 0.11689400 1
O O14 1 0.25079100 0.28565400 0.61689400 1
O O15 1 0.74920900 0.71434600 0.38310600 1
O O16 1 0.79647200 0.03323200 0.60864200 1
O O17 1 0.20352800 0.96676800 0.39135800 1
O O18 1 0.96676800 0.20352800 0.89135800 1
O O19 1 0.03323200 0.79647200 0.10864200 1
|
# generated using pymatgen
data_KTb(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59298401
_cell_length_b 9.60951001
_cell_length_c 6.98379480
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.95972026
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTb(CO3)2
_chemical_formula_sum 'K4 Tb4 C8 O24'
_cell_volume 538.52458058
_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 0.50000000 0.87984700 0.25000000 1.0
K K1 1 0.50000000 0.12015300 0.75000000 1.0
K K2 1 0.00000000 0.37984700 0.25000000 1.0
K K3 1 0.00000000 0.62015300 0.75000000 1.0
Tb Tb4 1 0.50000000 0.40382500 0.25000000 1.0
Tb Tb5 1 0.50000000 0.59617500 0.75000000 1.0
Tb Tb6 1 0.00000000 0.90382500 0.25000000 1.0
Tb Tb7 1 0.00000000 0.09617500 0.75000000 1.0
C C8 1 0.76753800 0.12205900 0.24196000 1.0
C C9 1 0.23246200 0.87794100 0.75804000 1.0
C C10 1 0.23246200 0.12205900 0.25804000 1.0
C C11 1 0.76753800 0.87794100 0.74196000 1.0
C C12 1 0.26753800 0.62205900 0.24196000 1.0
C C13 1 0.73246200 0.37794100 0.75804000 1.0
C C14 1 0.73246200 0.62205900 0.25804000 1.0
C C15 1 0.26753800 0.37794100 0.74196000 1.0
O O16 1 0.66977950 0.22582450 0.22032200 1.0
O O17 1 0.33022050 0.77417550 0.77967800 1.0
O O18 1 0.33022050 0.22582450 0.27967800 1.0
O O19 1 0.66977950 0.77417550 0.72032200 1.0
O O20 1 0.73177750 0.01743150 0.11689400 1.0
O O21 1 0.26822250 0.98256850 0.88310600 1.0
O O22 1 0.26822250 0.01743150 0.38310600 1.0
O O23 1 0.73177750 0.98256850 0.61689400 1.0
O O24 1 0.41485200 0.61838000 0.39135800 1.0
O O25 1 0.58514800 0.38162000 0.60864200 1.0
O O26 1 0.58514800 0.61838000 0.10864200 1.0
O O27 1 0.41485200 0.38162000 0.89135800 1.0
O O28 1 0.16977950 0.72582450 0.22032200 1.0
O O29 1 0.83022050 0.27417550 0.77967800 1.0
O O30 1 0.83022050 0.72582450 0.27967800 1.0
O O31 1 0.16977950 0.27417550 0.72032200 1.0
O O32 1 0.23177750 0.51743150 0.11689400 1.0
O O33 1 0.76822250 0.48256850 0.88310600 1.0
O O34 1 0.76822250 0.51743150 0.38310600 1.0
O O35 1 0.23177750 0.48256850 0.61689400 1.0
O O36 1 0.91485200 0.11838000 0.39135800 1.0
O O37 1 0.08514800 0.88162000 0.60864200 1.0
O O38 1 0.08514800 0.11838000 0.10864200 1.0
O O39 1 0.91485200 0.88162000 0.89135800 1.0
|
[
[
1.6854157164562946,
3.8197210265066093,
3.700941325520637
],
[
3.457914054803984,
2.3395993775011266,
0.2090439255206367
],
[
5.5502802405661615,
0.5923726398554441,
3.700941325520637
],
[
-0.40695046930588313,
5.5669477641522915,
0.2090439255206367
],
[
2.0959365606315616,
0.6800074505636655,
4.579451894821958
],
[
3.0473932106287167,
5.47931295344407,
-0.6694666437806825
],
[
4.848008881318426,
3.9757119750585095,
2.8224307562193167
],
[
0.29532088994185246,
2.1836084289492255,
1.0875544948219567
],
[
3.3641156458003483,
0.6430084128967912,
4.430076235912475
],
[
1.7792141254599307,
5.516311991110944,
-0.5200909848712014
],
[
5.110579559599717,
2.7344610899612545,
2.9718064151287993
],
[
0.0327502116605623,
3.424859314046481,
0.9381788359124752
],
[
1.5081316065917751,
1.544702123441504,
5.342966208903218
],
[
3.6351981646685028,
4.614618280566232,
-1.432980957861944
],
[
3.8923478387083335,
4.39988589332131,
2.058916442138056
],
[
1.2509819325519453,
1.7594345106864255,
1.8510688089032177
],
[
0.19477797255018667,
5.954633868341751,
2.451997324707499
],
[
4.948551798710093,
0.20468653566598463,
1.4579879263337745
],
[
-0.6811105141763539,
4.90572624082085,
4.949885326333775
],
[
5.824440285436633,
1.2535941631868868,
-1.0399000752925007
]
] |
[
[
6.259667553785928,
0,
-1.5369047744793631
],
[
-1.116337782525649,
6.159320404007736,
-1.5369047744793631
],
[
0,
0,
6.9837948
]
] |
[
19,
19,
65,
65,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.575763
| 4.4195
| 0
| 15
| 15
|
[
"C",
"K",
"O",
"Tb"
] |
mp-1208883
|
mp-1208883
|
SmAsSe
|
# generated using pymatgen
data_SmAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96572000
_cell_length_b 4.01645900
_cell_length_c 17.94305000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAsSe
_chemical_formula_sum 'Sm4 As4 Se4'
_cell_volume 285.79962389
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.72899600 0.63911700 1
Sm Sm1 1 0.25000000 0.27100400 0.36088300 1
Sm Sm2 1 0.75000000 0.77100400 0.13911700 1
Sm Sm3 1 0.25000000 0.22899600 0.86088300 1
As As4 1 0.25000000 0.70717000 0.99763600 1
As As5 1 0.75000000 0.29283000 0.00236400 1
As As6 1 0.25000000 0.79283000 0.49763600 1
As As7 1 0.75000000 0.20717000 0.50236400 1
Se Se8 1 0.75000000 0.73092100 0.81262500 1
Se Se9 1 0.25000000 0.26907900 0.18737500 1
Se Se10 1 0.75000000 0.76907900 0.31262500 1
Se Se11 1 0.25000000 0.23092100 0.68737500 1
|
# generated using pymatgen
data_SmAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96572000
_cell_length_b 4.01645900
_cell_length_c 17.94305000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAsSe
_chemical_formula_sum 'Sm4 As4 Se4'
_cell_volume 285.79962389
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.72899600 0.63911700 1.0
Sm Sm1 1 0.25000000 0.27100400 0.36088300 1.0
Sm Sm2 1 0.75000000 0.77100400 0.13911700 1.0
Sm Sm3 1 0.25000000 0.22899600 0.86088300 1.0
As As4 1 0.25000000 0.70717000 0.99763600 1.0
As As5 1 0.75000000 0.29283000 0.00236400 1.0
As As6 1 0.25000000 0.79283000 0.49763600 1.0
As As7 1 0.75000000 0.20717000 0.50236400 1.0
Se Se8 1 0.75000000 0.73092100 0.81262500 1.0
Se Se9 1 0.25000000 0.26907900 0.18737500 1.0
Se Se10 1 0.75000000 0.76907900 0.31262500 1.0
Se Se11 1 0.25000000 0.23092100 0.68737500 1.0
|
[
[
2.97429,
2.9279825451640002,
11.467708286850002
],
[
0.9914299999999999,
1.0884764548360002,
6.47534171315
],
[
2.97429,
3.096705954836,
2.49618328685
],
[
0.9914299999999999,
0.919753045164,
15.44686671315
],
[
0.9914299999999998,
2.84031931103,
17.9006326298
],
[
2.97429,
1.17613968897,
0.042417370200000255
],
[
0.9914299999999998,
3.1843691889700003,
8.9291076298
],
[
2.97429,
0.83208981103,
9.0139423702
],
[
2.97429,
2.935714228739,
14.580971006250001
],
[
0.9914299999999999,
1.080744771261,
3.3620789937500004
],
[
2.97429,
3.088974271261,
5.60944600625
],
[
0.9914299999999999,
0.927484728739,
12.33360399375
]
] |
[
[
3.96572,
0,
2.428303152157321e-16
],
[
-2.45937182912829e-16,
4.016459,
2.45937182912829e-16
],
[
0,
0,
17.94305
]
] |
[
62,
62,
62,
62,
33,
33,
33,
33,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.613216
| 0.5842
| 0
| 62
| 62
|
[
"As",
"Se",
"Sm"
] |
mp-762249
|
mp-762249
|
V(CO3)2
|
# generated using pymatgen
data_V(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57099687
_cell_length_b 6.30150946
_cell_length_c 7.75160345
_cell_angle_alpha 90.03426728
_cell_angle_beta 88.88307066
_cell_angle_gamma 90.02798599
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(CO3)2
_chemical_formula_sum 'V2 C4 O12'
_cell_volume 223.23609222
_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 0.49972300 0.00014600 0.99993000 1
V V1 1 0.99988400 0.50011700 0.50005200 1
C C2 1 0.01034900 0.20339700 0.80775000 1
C C3 1 0.50994200 0.29659100 0.30788100 1
C C4 1 0.49005000 0.70339400 0.69212000 1
C C5 1 0.98960800 0.79657900 0.19212000 1
O O6 1 0.12343400 0.29320800 0.67319000 1
O O7 1 0.37689100 0.79304600 0.82675400 1
O O8 1 0.62322100 0.20688100 0.17331400 1
O O9 1 0.87659100 0.70667000 0.32673300 1
O O10 1 0.18272500 0.17395400 0.93912000 1
O O11 1 0.31783100 0.67393600 0.56067200 1
O O12 1 0.68235600 0.32618500 0.43935000 1
O O13 1 0.81724100 0.82616500 0.06087900 1
O O14 1 0.24377500 0.35558900 0.31465500 1
O O15 1 0.25590900 0.85569700 0.18542900 1
O O16 1 0.74413200 0.14417400 0.81455000 1
O O17 1 0.75633800 0.64427000 0.68550100 1
|
# generated using pymatgen
data_V(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57099687
_cell_length_b 6.30150946
_cell_length_c 8.92188348
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.69609237
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(CO3)2
_chemical_formula_sum 'V2 C4 O12'
_cell_volume 223.23615741
_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 0.50000000 0.50000000 0.50000000 1.0
V V1 1 0.50000000 0.00000000 0.00000000 1.0
C C2 1 0.18169550 0.29660300 0.69224100 1.0
C C3 1 0.18169550 0.20339700 0.19224100 1.0
C C4 1 0.81830450 0.79660300 0.80775900 1.0
C C5 1 0.81830450 0.70339700 0.30775900 1.0
O O6 1 0.20317050 0.20679200 0.82680100 1.0
O O7 1 0.79682950 0.70679200 0.67319900 1.0
O O8 1 0.20317050 0.29320800 0.32680100 1.0
O O9 1 0.79682950 0.79320800 0.17319900 1.0
O O10 1 0.87794950 0.32604600 0.56087100 1.0
O O11 1 0.12205050 0.82604600 0.93912900 1.0
O O12 1 0.87794950 0.17395400 0.06087100 1.0
O O13 1 0.12205050 0.67395400 0.43912900 1.0
O O14 1 0.44136450 0.14441100 0.18533600 1.0
O O15 1 0.55863550 0.64441100 0.31466400 1.0
O O16 1 0.44136450 0.35558900 0.68533600 1.0
O O17 1 0.55863550 0.85558900 0.81466400 1.0
|
[
[
2.286330545810367,
0.000920020112003189,
0.04511874431510177
],
[
0.0020330184984702223,
3.151491084621225,
3.877293811766172
],
[
4.523443325608794,
1.281707744665155,
1.579192009908901
],
[
2.240519240275461,
1.8689704454735467,
5.409814866973191
],
[
2.3326507027361343,
4.432442648372405,
2.4346520757466794
],
[
0.049886544849931165,
5.019648635612248,
6.266293477506883
],
[
4.006900247481423,
1.847652445207062,
2.6125101714542525
],
[
2.850071268168697,
4.997385409203295,
1.4014432468607088
],
[
1.7225500851456221,
1.3036621972009024,
6.442493427622228
],
[
0.5661185597523413,
4.453086387323928,
5.232558052715093
],
[
3.7355744008030345,
1.0961724559137174,
0.5453938881987123
],
[
3.1196251161123647,
4.24681283700672,
3.4688188482332083
],
[
1.4526540605571494,
2.0554572618750697,
4.375468448517967
],
[
0.8377147682245798,
5.20608503995284,
7.29909137939232
],
[
3.4571138890455235,
2.2407467918294652,
5.381243815222089
],
[
3.4031628080513134,
5.392181162882142,
6.383756161812802
],
[
1.1697828560931942,
0.9085135590955327,
1.4608765205530145
],
[
1.1155026897960778,
4.059872312056812,
2.4620103727779443
]
] |
[
[
4.570128363028918,
0,
0.0891018012635661
],
[
0.0030050640317342645,
6.301507616460198,
0.0037687867771468288
],
[
0,
0,
7.75160345
]
] |
[
23,
23,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.958832
| 1.559
| 0.048009
| 14
| 14
|
[
"C",
"O",
"V"
] |
mp-3020
|
mp-3020
|
BaNbO3
|
# generated using pymatgen
data_BaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15437300
_cell_length_b 4.15437300
_cell_length_c 4.15437300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNbO3
_chemical_formula_sum 'Ba1 Nb1 O3'
_cell_volume 71.69955514
_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 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.00000000 0.50000000 1
O O3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_BaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15437300
_cell_length_b 4.15437300
_cell_length_c 4.15437300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNbO3
_chemical_formula_sum 'Ba1 Nb1 O3'
_cell_volume 71.69955514
_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 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.00000000 0.50000000 1.0
O O3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.0771865,
2.0771865,
2.0771865000000003
],
[
2.0771865,
0,
2.0771865
],
[
2.0771865,
2.0771865,
2.5438197984570935e-16
],
[
-1.2719098992285468e-16,
2.0771865,
2.0771865
]
] |
[
[
4.154373,
0,
2.5438197984570935e-16
],
[
-2.5438197984570935e-16,
4.154373,
2.5438197984570935e-16
],
[
0,
0,
4.154373
]
] |
[
56,
41,
8,
8,
8
] |
[
1,
1,
1
] | -3.178755
| 0
| 0
| 221
| 221
|
[
"Ba",
"Nb",
"O"
] |
mp-1208873
|
mp-1208873
|
SmAl3Ni2
|
# generated using pymatgen
data_SmAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14573625
_cell_length_b 9.14573625
_cell_length_c 4.08261800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000180
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAl3Ni2
_chemical_formula_sum 'Sm3 Al9 Ni6'
_cell_volume 295.73771658
_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 0.33333300 0.66666700 0.50000000 1
Sm Sm1 1 0.66666700 0.33333300 0.50000000 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.50000000 0.00000000 1
Al Al5 1 0.50000000 0.50000000 0.00000000 1
Al Al6 1 0.29661100 0.00000000 0.50000000 1
Al Al7 1 0.70338900 0.00000000 0.50000000 1
Al Al8 1 0.00000000 0.29661100 0.50000000 1
Al Al9 1 0.00000000 0.70338900 0.50000000 1
Al Al10 1 0.70338900 0.70338900 0.50000000 1
Al Al11 1 0.29661100 0.29661100 0.50000000 1
Ni Ni12 1 0.18140400 0.36280900 0.00000000 1
Ni Ni13 1 0.81859600 0.63719100 0.00000000 1
Ni Ni14 1 0.63719100 0.81859600 0.00000000 1
Ni Ni15 1 0.36280900 0.18140400 0.00000000 1
Ni Ni16 1 0.18140400 0.81859600 0.00000000 1
Ni Ni17 1 0.81859600 0.18140400 0.00000000 1
|
# generated using pymatgen
data_SmAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14573625
_cell_length_b 9.14573625
_cell_length_c 4.08261800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAl3Ni2
_chemical_formula_sum 'Sm3 Al9 Ni6'
_cell_volume 295.73772201
_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 0.33333333 0.66666667 0.50000000 1.0
Sm Sm1 1 0.66666667 0.33333333 0.50000000 1.0
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1.0
Al Al3 1 0.50000000 0.00000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.50000000 0.50000000 0.00000000 1.0
Al Al6 1 0.29661100 0.00000000 0.50000000 1.0
Al Al7 1 0.70338900 0.00000000 0.50000000 1.0
Al Al8 1 0.00000000 0.29661100 0.50000000 1.0
Al Al9 1 0.00000000 0.70338900 0.50000000 1.0
Al Al10 1 0.70338900 0.70338900 0.50000000 1.0
Al Al11 1 0.29661100 0.29661100 0.50000000 1.0
Ni Ni12 1 0.18140450 0.36280900 0.00000000 1.0
Ni Ni13 1 0.81859550 0.63719100 0.00000000 1.0
Ni Ni14 1 0.63719100 0.81859550 0.00000000 1.0
Ni Ni15 1 0.36280900 0.18140450 0.00000000 1.0
Ni Ni16 1 0.18140450 0.81859550 0.00000000 1.0
Ni Ni17 1 0.81859550 0.18140450 0.00000000 1.0
|
[
[
2.0413090000000023,
5.280293190100891,
1.6588530390607098e-7
],
[
2.041309000000001,
2.6401465950504455,
4.572868207942655
],
[
0,
0,
0
],
[
1.516197392158305e-15,
3.960219892575668,
2.286434186913979
],
[
4.082618000000003,
7.920439785151336,
2.488279555734607e-7
],
[
1.516197392158305e-15,
3.960219892575668,
-2.2864339380860215
],
[
2.0413090000000023,
5.571150220037813,
3.216505312598472
],
[
2.041309000000001,
2.3492895651135224,
1.3563630612294857
],
[
2.041309000000003,
7.920439785151336,
-1.8601419013232945
],
[
2.041309,
1.337824502056513e-17,
6.433010275151251
],
[
2.041309000000001,
2.3492895651135224,
-1.3563629136192645
],
[
2.0413090000000023,
5.571150220037813,
-3.216504962552778
],
[
2.4823062408624393e-15,
6.483640326365743,
-2.084249067531681
],
[
5.500885434541708e-16,
1.436799458785594,
6.657117441359638
],
[
1.1001801193031249e-15,
2.8736068380109705,
0.000004663145148072348
],
[
1.932214665013485e-15,
5.0468329471403655,
4.57286371068281
],
[
4.082618000000003,
6.483640326365743,
2.0842586206470695
],
[
5.5008854345417055e-16,
1.436799458785593,
2.4886097531808886
]
] |
[
[
4.082618,
0,
2.4998825329206843e-16
],
[
3.0323947843166097e-15,
7.920439785151336,
-4.572867876172045
],
[
0,
0,
9.14573625
]
] |
[
62,
62,
62,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.636094
| 0
| 0
| 191
| 191
|
[
"Al",
"Ni",
"Sm"
] |
mp-20646
|
mp-20646
|
Sm(MnGe)2
|
# generated using pymatgen
data_Sm(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18618787
_cell_length_b 6.18618787
_cell_length_c 6.18618787
_cell_angle_alpha 142.26460582
_cell_angle_beta 142.26460582
_cell_angle_gamma 54.43041724
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(MnGe)2
_chemical_formula_sum 'Sm1 Mn2 Ge2'
_cell_volume 88.06678488
_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
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.62180800 0.62180800 0.00000000 1
Ge Ge4 1 0.37819200 0.37819200 0.00000000 1
|
# generated using pymatgen
data_Sm(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00102800
_cell_length_b 4.00102800
_cell_length_c 11.00269200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(MnGe)2
_chemical_formula_sum 'Sm2 Mn4 Ge4'
_cell_volume 176.13356988
_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
Mn Mn2 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.87819200 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62180800 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37819200 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12180800 1.0
|
[
[
0,
0,
0
],
[
2.728989235718375,
0.9400336035711804,
1.799225610458567
],
[
0.6148795352536076,
2.8201008107135417,
1.7992256108261035
],
[
2.079244352740546,
2.3380816598775542,
-0.10202100592646132
],
[
1.2646244182314357,
1.4220527544071675,
3.7004722272111326
]
] |
[
[
3.7860440859507585,
0,
-1.2938683247252019
],
[
-0.442175314978776,
3.760134414284722,
-1.2938683239901287
],
[
0,
0,
6.186187870000001
]
] |
[
62,
25,
25,
32,
32
] |
[
1,
1,
1
] | -0.47885
| 0
| 0
| 139
| 139
|
[
"Ge",
"Mn",
"Sm"
] |
mp-1221685
|
mp-1221685
|
MnCr(Ni2Sn)2
|
# generated using pymatgen
data_MnCr(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43165857
_cell_length_b 7.43165857
_cell_length_c 7.43165870
_cell_angle_alpha 33.58642667
_cell_angle_beta 33.58642667
_cell_angle_gamma 33.58642813
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCr(Ni2Sn)2
_chemical_formula_sum 'Mn1 Cr1 Ni4 Sn2'
_cell_volume 111.88613205
_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
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.62470300 0.62470300 0.62470300 1
Ni Ni3 1 0.12546900 0.12546900 0.12546900 1
Ni Ni4 1 0.87453100 0.87453100 0.87453100 1
Ni Ni5 1 0.37529700 0.37529700 0.37529700 1
Sn Sn6 1 0.25037800 0.25037800 0.25037800 1
Sn Sn7 1 0.74962200 0.74962200 0.74962200 1
|
# generated using pymatgen
data_MnCr(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29428593
_cell_length_b 4.29428593
_cell_length_c 21.01768954
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCr(Ni2Sn)2
_chemical_formula_sum 'Mn3 Cr3 Ni12 Sn6'
_cell_volume 335.65839982
_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
Mn Mn0 1 0.33333333 0.66666667 0.16666667 1.0
Mn Mn1 1 1.00000000 1.00000000 0.50000000 1.0
Mn Mn2 1 0.66666667 0.33333333 0.83333333 1.0
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr4 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr5 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni6 1 0.33333333 0.66666667 0.29136967 1.0
Ni Ni7 1 0.00000000 0.00000000 0.12546900 1.0
Ni Ni8 1 0.66666667 0.33333333 0.20786433 1.0
Ni Ni9 1 0.33333333 0.66666667 0.04196367 1.0
Ni Ni10 1 0.00000000 0.00000000 0.62470300 1.0
Ni Ni11 1 0.66666667 0.33333333 0.45880233 1.0
Ni Ni12 1 0.33333333 0.66666667 0.54119767 1.0
Ni Ni13 1 0.00000000 0.00000000 0.37529700 1.0
Ni Ni14 1 0.66666667 0.33333333 0.95803633 1.0
Ni Ni15 1 0.33333333 0.66666667 0.79213567 1.0
Ni Ni16 1 0.00000000 0.00000000 0.87453100 1.0
Ni Ni17 1 0.66666667 0.33333333 0.70863033 1.0
Sn Sn18 1 0.00000000 0.00000000 0.25037800 1.0
Sn Sn19 1 0.66666667 0.33333333 0.08295533 1.0
Sn Sn20 1 0.66666667 0.33333333 0.58371133 1.0
Sn Sn21 1 0.33333333 0.66666667 0.41628867 1.0
Sn Sn22 1 0.33333333 0.66666667 0.91704467 1.0
Sn Sn23 1 0.00000000 0.00000000 0.74962200 1.0
|
[
[
2.989755673807121,
1.83103703839596,
4.956527670949921
],
[
0,
0,
0
],
[
3.7354186773886595,
2.287708661994143,
2.4857148717864583
],
[
0.7502433092738113,
0.4594767723410055,
4.945668698971631
],
[
5.229268038340431,
3.202597304450915,
4.967386642928216
],
[
2.244092670225582,
1.3743654147977775,
7.427340470113386
],
[
1.4971380921929587,
0.9169027831990074,
2.4707743024397995
],
[
4.482373255421284,
2.745171293592914,
7.442281039460045
]
] |
[
[
4.111150530701418,
0,
1.2406983209499223
],
[
1.868360816912824,
3.6620740767919204,
1.2406983209499223
],
[
0,
0,
7.4316587
]
] |
[
25,
24,
28,
28,
28,
28,
50,
50
] |
[
1,
1,
1
] | -0.106781
| 0
| 0.075496
| 166
| 166
|
[
"Cr",
"Mn",
"Ni",
"Sn"
] |
mp-1677
|
mp-1677
|
Be2Mo
|
# generated using pymatgen
data_Be2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45066616
_cell_length_b 4.45066616
_cell_length_c 7.30156700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000232
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2Mo
_chemical_formula_sum 'Be8 Mo4'
_cell_volume 125.25547969
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.50000000 1
Be Be1 1 0.00000000 0.00000000 0.00000000 1
Be Be2 1 0.83063300 0.16936700 0.25000000 1
Be Be3 1 0.83063300 0.66126500 0.25000000 1
Be Be4 1 0.33873500 0.16936700 0.25000000 1
Be Be5 1 0.16936700 0.83063300 0.75000000 1
Be Be6 1 0.16936700 0.33873500 0.75000000 1
Be Be7 1 0.66126500 0.83063300 0.75000000 1
Mo Mo8 1 0.33333300 0.66666700 0.43664200 1
Mo Mo9 1 0.66666700 0.33333300 0.56335800 1
Mo Mo10 1 0.66666700 0.33333300 0.93664200 1
Mo Mo11 1 0.33333300 0.66666700 0.06335800 1
|
# generated using pymatgen
data_Be2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45066616
_cell_length_b 4.45066616
_cell_length_c 7.30156700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2Mo
_chemical_formula_sum 'Be8 Mo4'
_cell_volume 125.25548283
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.50000000 1.0
Be Be1 1 0.00000000 0.00000000 0.00000000 1.0
Be Be2 1 0.83063300 0.16936700 0.25000000 1.0
Be Be3 1 0.83063300 0.66126600 0.25000000 1.0
Be Be4 1 0.33873400 0.16936700 0.25000000 1.0
Be Be5 1 0.16936700 0.83063300 0.75000000 1.0
Be Be6 1 0.16936700 0.33873400 0.75000000 1.0
Be Be7 1 0.66126600 0.83063300 0.75000000 1.0
Mo Mo8 1 0.33333333 0.66666667 0.43664200 1.0
Mo Mo9 1 0.66666667 0.33333333 0.56335800 1.0
Mo Mo10 1 0.66666667 0.33333333 0.93664200 1.0
Mo Mo11 1 0.33333333 0.66666667 0.06335800 1.0
|
[
[
0,
0,
3.6507835
],
[
0,
0,
0
],
[
-1.3616606586485752e-16,
1.30561294340405,
5.476175250000001
],
[
-1.0946368530004398,
3.2015796772853995,
5.476175250000001
],
[
1.0946368530004396,
3.2015796772853995,
5.476175250000002
],
[
2.2253330019647164,
2.5487770599733777,
1.8253917500000014
],
[
3.3199698549651564,
0.6528103260920283,
1.8253917500000003
],
[
1.1306961489642762,
0.6528103260920283,
1.8253917500000005
],
[
2.225333001964717,
1.2847966677924758,
4.113396181986001
],
[
-2.387225973909736e-16,
2.569593335584952,
3.1881708180140005
],
[
-2.387225973909736e-16,
2.569593335584952,
0.4626126819860008
],
[
2.225333001964717,
1.2847966677924758,
6.838954318014001
]
] |
[
[
4.450666003929433,
0,
1.2607710682850848e-15
],
[
-2.225333001964717,
3.8543900033774277,
2.7252470334587206e-16
],
[
0,
0,
7.301567
]
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.319918
| 0
| 0
| 194
| 194
|
[
"Be",
"Mo"
] |
mvc-3972
|
mvc-3972
|
Ca2SnSbO6
|
# generated using pymatgen
data_Ca2SnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10462900
_cell_length_b 5.62206900
_cell_length_c 5.82373797
_cell_angle_alpha 89.96701212
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SnSbO6
_chemical_formula_sum 'Ca4 Sn2 Sb2 O12'
_cell_volume 265.35731532
_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 0.48573200 0.44361000 1
Ca Ca1 1 0.75000000 0.51426800 0.55639000 1
Ca Ca2 1 0.25000000 0.01232600 0.94902600 1
Ca Ca3 1 0.75000000 0.98767400 0.05097400 1
Sn Sn4 1 0.50000000 0.50000000 0.00000000 1
Sn Sn5 1 0.00000000 0.50000000 0.00000000 1
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.55665400 0.69178100 0.30062700 1
O O9 1 0.94347600 0.80326700 0.80350900 1
O O10 1 0.05665400 0.30821900 0.69937300 1
O O11 1 0.44347600 0.19673300 0.19649100 1
O O12 1 0.55652400 0.80326700 0.80350900 1
O O13 1 0.05652400 0.19673300 0.19649100 1
O O14 1 0.75000000 0.10023100 0.46180200 1
O O15 1 0.94334600 0.69178100 0.30062700 1
O O16 1 0.25000000 0.60944200 0.04530800 1
O O17 1 0.44334600 0.30821900 0.69937300 1
O O18 1 0.25000000 0.89976900 0.53819800 1
O O19 1 0.75000000 0.39055800 0.95469200 1
|
# generated using pymatgen
data_Ca2SnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62206900
_cell_length_b 8.10462900
_cell_length_c 5.82373797
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.03298788
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SnSbO6
_chemical_formula_sum 'Ca4 Sn2 Sb2 O12'
_cell_volume 265.35731553
_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 0.51426800 0.75000000 0.44361000 1.0
Ca Ca1 1 0.48573200 0.25000000 0.55639000 1.0
Ca Ca2 1 0.98767400 0.75000000 0.94902600 1.0
Ca Ca3 1 0.01232600 0.25000000 0.05097400 1.0
Sn Sn4 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.30821900 0.44334600 0.30062700 1.0
O O9 1 0.19673300 0.05652400 0.80350900 1.0
O O10 1 0.69178100 0.94334600 0.69937300 1.0
O O11 1 0.80326700 0.55652400 0.19649100 1.0
O O12 1 0.19673300 0.44347600 0.80350900 1.0
O O13 1 0.80326700 0.94347600 0.19649100 1.0
O O14 1 0.89976900 0.25000000 0.46180200 1.0
O O15 1 0.30821900 0.05665400 0.30062700 1.0
O O16 1 0.39055800 0.75000000 0.04530800 1.0
O O17 1 0.69178100 0.55665400 0.69937300 1.0
O O18 1 0.10023100 0.75000000 0.53819800 1.0
O O19 1 0.60944200 0.25000000 0.95469200 1.0
|
[
[
2.732306243915305,
2.5834679726815293,
2.0261572500000002
],
[
2.893115756258958,
3.2402690320783485,
6.078471749999999
],
[
0.07247970683738064,
5.526877834679247,
2.0261572500000002
],
[
5.552942293336883,
0.29685917008062995,
6.078471749999999
],
[
2.8143875001742633,
5.823737004759877,
4.0523145000000005
],
[
2.8110345,
7.115625565727492e-20,
1.7212622013588902e-16
],
[
0.0016765000871317751,
2.9118685023799387,
4.0523145
],
[
0.0016765000871317751,
2.9118685023799387,
1.783005516008351e-16
],
[
3.890248517272388,
1.7507725845299476,
4.5114741513659995
],
[
4.518716665240022,
4.679425096957604,
7.646522950404
],
[
1.7351734829018752,
4.072964420229929,
0.45915965136600034
],
[
1.1067053349342413,
1.144311907802273,
3.5942084504039995
],
[
4.518716665240022,
4.679425096957605,
4.510420549596001
],
[
1.1067053349342413,
1.144311907802273,
0.4581060495960001
],
[
0.5650540201254752,
2.689413396272121,
6.078471749999999
],
[
3.890248517272388,
1.7507725845299476,
7.645469348633999
],
[
3.4264768932298955,
0.26386187621166046,
2.0261572500000002
],
[
1.7351734829018752,
4.07296442022993,
3.593154848634
],
[
5.060367980048789,
3.1343236084877564,
2.0261572500000002
],
[
2.198945106944368,
5.559875128548216,
6.07847175
]
] |
[
[
5.622069,
0,
3.4425244027177804e-16
],
[
0.0033530001742635503,
5.823737004759877,
3.566011032016702e-16
],
[
0,
0,
8.104629
]
] |
[
20,
20,
20,
20,
50,
50,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.541576
| 0
| 0.075902
| 11
| 11
|
[
"Ca",
"O",
"Sb",
"Sn"
] |
mp-30412
|
mp-30412
|
Pb3Au
|
# generated using pymatgen
data_Pb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16035452
_cell_length_b 9.16035452
_cell_length_c 9.16035452
_cell_angle_alpha 96.32200919
_cell_angle_beta 96.32200919
_cell_angle_gamma 141.23931738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb3Au
_chemical_formula_sum 'Pb12 Au4'
_cell_volume 453.96840235
_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
Pb Pb0 1 0.14089600 0.50000000 0.64089600 1
Pb Pb1 1 0.50000000 0.85910400 0.35910400 1
Pb Pb2 1 0.50000000 0.14089600 0.64089600 1
Pb Pb3 1 0.85910400 0.50000000 0.35910400 1
Pb Pb4 1 0.16002600 0.16002600 0.80821300 1
Pb Pb5 1 0.64818700 0.83997400 0.00000000 1
Pb Pb6 1 0.83997400 0.64818700 0.00000000 1
Pb Pb7 1 0.35181300 0.35181300 0.19178700 1
Pb Pb8 1 0.56266400 0.56266400 0.59909000 1
Pb Pb9 1 0.03642500 0.43733600 0.00000000 1
Pb Pb10 1 0.43733600 0.03642500 0.00000000 1
Pb Pb11 1 0.96357500 0.96357500 0.40091000 1
Au Au12 1 0.70596400 0.00000000 0.70596400 1
Au Au13 1 0.00000000 0.29403600 0.29403600 1
Au Au14 1 0.00000000 0.70596400 0.70596400 1
Au Au15 1 0.29403600 0.00000000 0.29403600 1
|
# generated using pymatgen
data_Pb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.22064000
_cell_length_b 12.22064000
_cell_length_c 6.07949800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb3Au
_chemical_formula_sum 'Pb24 Au8'
_cell_volume 907.93680377
_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
Pb Pb0 1 0.50000000 0.14089600 0.00000000 1.0
Pb Pb1 1 0.35910400 0.00000000 0.50000000 1.0
Pb Pb2 1 0.64089600 0.00000000 0.50000000 1.0
Pb Pb3 1 0.50000000 0.85910400 0.00000000 1.0
Pb Pb4 1 0.40410650 0.40410650 0.24408050 1.0
Pb Pb5 1 0.09589350 0.90410650 0.25591950 1.0
Pb Pb6 1 0.40410650 0.59589350 0.75591950 1.0
Pb Pb7 1 0.09589350 0.09589350 0.74408050 1.0
Pb Pb8 1 0.29954500 0.29954500 0.73688100 1.0
Pb Pb9 1 0.20045500 0.79954500 0.76311900 1.0
Pb Pb10 1 0.29954500 0.70045500 0.26311900 1.0
Pb Pb11 1 0.20045500 0.20045500 0.23688100 1.0
Pb Pb12 1 0.00000000 0.64089600 0.50000000 1.0
Pb Pb13 1 0.85910400 0.50000000 0.00000000 1.0
Pb Pb14 1 0.14089600 0.50000000 0.00000000 1.0
Pb Pb15 1 0.00000000 0.35910400 0.50000000 1.0
Pb Pb16 1 0.90410650 0.90410650 0.74408050 1.0
Pb Pb17 1 0.59589350 0.40410650 0.75591950 1.0
Pb Pb18 1 0.90410650 0.09589350 0.25591950 1.0
Pb Pb19 1 0.59589350 0.59589350 0.24408050 1.0
Pb Pb20 1 0.79954500 0.79954500 0.23688100 1.0
Pb Pb21 1 0.70045500 0.29954500 0.26311900 1.0
Pb Pb22 1 0.79954500 0.20045500 0.76311900 1.0
Pb Pb23 1 0.70045500 0.70045500 0.73688100 1.0
Au Au24 1 0.50000000 0.20596400 0.50000000 1.0
Au Au25 1 0.29403600 0.00000000 0.00000000 1.0
Au Au26 1 0.70596400 0.00000000 0.00000000 1.0
Au Au27 1 0.50000000 0.79403600 0.50000000 1.0
Au Au28 1 0.00000000 0.70596400 0.00000000 1.0
Au Au29 1 0.79403600 0.50000000 0.50000000 1.0
Au Au30 1 0.20596400 0.50000000 0.50000000 1.0
Au Au31 1 0.00000000 0.29403600 0.00000000 1.0
|
[
[
6.764745803250741,
5.538172945578938,
8.250469051804231
],
[
3.8972394096279497,
3.103124465512624,
7.241766391241626
],
[
4.705279771048507,
5.538172945578937,
4.94469611037868
],
[
1.8377733774257163,
3.103124465512624,
3.9359934498160745
],
[
4.335207998153922,
6.984008904510543,
10.685350541475442
],
[
4.817261631541389,
9.217108289993717e-16,
9.098085625086277
],
[
3.717360733979764,
4.724038493350681e-16,
3.064492815370924
],
[
1.4677016049464717,
1.6572885065810175,
0.5162933610589406
],
[
7.244003616952837,
5.1769148660108435,
11.708577511863599
],
[
2.5081275526287543,
4.4137283958476225e-16,
6.370151602659509
],
[
0.2088978408008999,
2.1645518091054435e-17,
3.7459708797986684
],
[
4.376502958239056,
3.464382545080718,
10.699876868669808
],
[
3.710656503154429,
6.100444885523843,
7.77217807427205
],
[
0.8431501096931603,
2.5408525255677183,
6.763475413766264
],
[
2.024356283038207,
6.100444885523843,
3.405581766482765
],
[
4.8918626775220275,
2.5408525255677183,
4.414284427348256
]
] |
[
[
5.73501278794509,
0,
2.0174053213712773
],
[
2.8675063927313666,
8.64129741109156,
1.0087026602490285
],
[
0,
0,
9.16035452
]
] |
[
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.062494
| 0
| 0
| 121
| 121
|
[
"Au",
"Pb"
] |
mp-1219201
|
mp-1219201
|
Sm2Co16Ag
|
# generated using pymatgen
data_Sm2Co16Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35946013
_cell_length_b 6.35945966
_cell_length_c 6.35946013
_cell_angle_alpha 83.56764821
_cell_angle_beta 83.56764681
_cell_angle_gamma 83.56764821
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Co16Ag
_chemical_formula_sum 'Sm2 Co16 Ag1'
_cell_volume 252.67388275
_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 0.65228200 0.65228200 0.65228200 1
Sm Sm1 1 0.34390000 0.34390000 0.34390000 1
Co Co2 1 0.71124800 0.00098200 0.28983800 1
Co Co3 1 0.00098200 0.28983800 0.71124800 1
Co Co4 1 0.28983800 0.71124800 0.00098200 1
Co Co5 1 0.00098200 0.71124800 0.28983800 1
Co Co6 1 0.71124800 0.28983800 0.00098200 1
Co Co7 1 0.28983800 0.00098200 0.71124800 1
Co Co8 1 0.34425000 0.84795500 0.34425000 1
Co Co9 1 0.84795500 0.34425000 0.34425000 1
Co Co10 1 0.34425000 0.34425000 0.84795500 1
Co Co11 1 0.64946800 0.15831800 0.64946800 1
Co Co12 1 0.15831800 0.64946800 0.64946800 1
Co Co13 1 0.64946800 0.64946800 0.15831800 1
Co Co14 1 0.00615600 0.48778200 0.00615600 1
Co Co15 1 0.48778200 0.00615600 0.00615600 1
Co Co16 1 0.00615600 0.00615600 0.48778200 1
Co Co17 1 0.10805400 0.10805400 0.10805400 1
Ag Ag18 1 0.89782600 0.89782600 0.89782600 1
|
# generated using pymatgen
data_Sm2Co16Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47489580
_cell_length_b 8.47489580
_cell_length_c 12.18659101
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Co16Ag
_chemical_formula_sum 'Sm6 Co48 Ag3'
_cell_volume 758.02163741
_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 0.33333333 0.66666667 0.31894867 1.0
Sm Sm1 1 0.33333333 0.66666667 0.01056667 1.0
Sm Sm2 1 0.00000000 0.00000000 0.65228200 1.0
Sm Sm3 1 0.00000000 0.00000000 0.34390000 1.0
Sm Sm4 1 0.66666667 0.33333333 0.98561533 1.0
Sm Sm5 1 0.66666667 0.33333333 0.67723333 1.0
Co Co6 1 0.71055867 0.71085133 0.00068933 1.0
Co Co7 1 0.00029267 0.28944133 0.00068933 1.0
Co Co8 1 0.28914867 0.99970733 0.00068933 1.0
Co Co9 1 0.00029267 0.71085133 0.00068933 1.0
Co Co10 1 0.71055867 0.99970733 0.00068933 1.0
Co Co11 1 0.28914867 0.28944133 0.00068933 1.0
Co Co12 1 0.16543167 0.83456833 0.17881833 1.0
Co Co13 1 0.66913667 0.83456833 0.17881833 1.0
Co Co14 1 0.16543167 0.33086333 0.17881833 1.0
Co Co15 1 0.49705000 0.50295000 0.15241800 1.0
Co Co16 1 0.00590000 0.50295000 0.15241800 1.0
Co Co17 1 0.49705000 0.99410000 0.15241800 1.0
Co Co18 1 0.17279133 0.82720867 0.83336467 1.0
Co Co19 1 0.65441733 0.82720867 0.83336467 1.0
Co Co20 1 0.17279133 0.34558267 0.83336467 1.0
Co Co21 1 0.33333333 0.66666667 0.77472067 1.0
Co Co22 1 0.37722533 0.04418467 0.33402267 1.0
Co Co23 1 0.66695933 0.62277467 0.33402267 1.0
Co Co24 1 0.95581533 0.33304067 0.33402267 1.0
Co Co25 1 0.66695933 0.04418467 0.33402267 1.0
Co Co26 1 0.37722533 0.33304067 0.33402267 1.0
Co Co27 1 0.95581533 0.62277467 0.33402267 1.0
Co Co28 1 0.83209833 0.16790167 0.51215167 1.0
Co Co29 1 0.33580333 0.16790167 0.51215167 1.0
Co Co30 1 0.83209833 0.66419667 0.51215167 1.0
Co Co31 1 0.16371667 0.83628333 0.48575133 1.0
Co Co32 1 0.67256667 0.83628333 0.48575133 1.0
Co Co33 1 0.16371667 0.32743333 0.48575133 1.0
Co Co34 1 0.83945800 0.16054200 0.16669800 1.0
Co Co35 1 0.32108400 0.16054200 0.16669800 1.0
Co Co36 1 0.83945800 0.67891600 0.16669800 1.0
Co Co37 1 0.00000000 0.00000000 0.10805400 1.0
Co Co38 1 0.04389200 0.37751800 0.66735600 1.0
Co Co39 1 0.33362600 0.95610800 0.66735600 1.0
Co Co40 1 0.62248200 0.66637400 0.66735600 1.0
Co Co41 1 0.33362600 0.37751800 0.66735600 1.0
Co Co42 1 0.04389200 0.66637400 0.66735600 1.0
Co Co43 1 0.62248200 0.95610800 0.66735600 1.0
Co Co44 1 0.49876500 0.50123500 0.84548500 1.0
Co Co45 1 0.00247000 0.50123500 0.84548500 1.0
Co Co46 1 0.49876500 0.99753000 0.84548500 1.0
Co Co47 1 0.83038333 0.16961667 0.81908467 1.0
Co Co48 1 0.33923333 0.16961667 0.81908467 1.0
Co Co49 1 0.83038333 0.66076667 0.81908467 1.0
Co Co50 1 0.50612467 0.49387533 0.50003133 1.0
Co Co51 1 0.98775067 0.49387533 0.50003133 1.0
Co Co52 1 0.50612467 0.01224933 0.50003133 1.0
Co Co53 1 0.66666667 0.33333333 0.44138733 1.0
Ag Ag54 1 0.33333333 0.66666667 0.56449267 1.0
Ag Ag55 1 0.00000000 0.00000000 0.89782600 1.0
Ag Ag56 1 0.66666667 0.33333333 0.23115933 1.0
|
[
[
2.4187501191035885,
2.1861988692219994,
2.706762572673949
],
[
4.563876339861222,
4.125081468593956,
5.107319505839151
],
[
6.497051829843637,
1.8154633809166922,
5.433719396999886
],
[
5.123833296188235,
6.281101415320526,
3.054013226360191
],
[
2.2768661061760405,
4.4649841577497655,
7.064892090769214
],
[
2.4607641039821306,
6.281101415320526,
5.433719544072415
],
[
4.671647794382005,
1.8154633809166922,
7.064892003509181
],
[
6.7653393338437775,
4.4649841577497655,
3.054013166547694
],
[
1.3783153842506566,
4.122880922161998,
4.745730087741351
],
[
4.2407617197856124,
0.9559488064203134,
4.745729983440754
],
[
4.561441715994508,
4.122880922161999,
1.9013031145721428
],
[
5.542110436834903,
2.2038912625349423,
3.0785878408893597
],
[
2.7510114449686442,
5.291886634124522,
3.078587942590233
],
[
2.4383244949919733,
2.203891262534943,
5.852116608465732
],
[
3.869646903535612,
6.248571051780662,
7.393306161567179
],
[
6.606623067755459,
3.2204556922424317,
7.393306061838411
],
[
6.913246634831635,
6.248571051780662,
4.673559513470391
],
[
6.204437198344547,
5.607910250855823,
6.943230001455888
],
[
0.7107293113076977,
0.6423960889683262,
0.7953593403286228
]
] |
[
[
6.3194257189105745,
0,
0.7124505248358515
],
[
0.6366424717024757,
6.2872755198810495,
0.7124507319026813
],
[
0,
0,
6.35946013
]
] |
[
62,
62,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
47
] |
[
1,
1,
1
] | -0.012039
| 0
| 0.062983
| 160
| 160
|
[
"Ag",
"Co",
"Sm"
] |
mp-972121
|
mp-972121
|
Tm(Al2Cr)4
|
# generated using pymatgen
data_Tm(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77139271
_cell_length_b 6.77139271
_cell_length_c 6.77139271
_cell_angle_alpha 97.99819110
_cell_angle_beta 97.99819110
_cell_angle_gamma 136.19636590
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(Al2Cr)4
_chemical_formula_sum 'Tm1 Al8 Cr4'
_cell_volume 199.39968586
_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 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.72124000 0.50000000 0.22124000 1
Al Al2 1 0.50000000 0.27876000 0.77876000 1
Al Al3 1 0.33560300 0.00000000 0.33560300 1
Al Al4 1 0.00000000 0.66439700 0.66439700 1
Al Al5 1 0.66439700 0.00000000 0.66439700 1
Al Al6 1 0.00000000 0.33560300 0.33560300 1
Al Al7 1 0.50000000 0.72124000 0.22124000 1
Al Al8 1 0.27876000 0.50000000 0.77876000 1
Cr Cr9 1 0.50000000 0.50000000 0.50000000 1
Cr Cr10 1 0.00000000 0.00000000 0.50000000 1
Cr Cr11 1 0.00000000 0.50000000 0.00000000 1
Cr Cr12 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88502799
_cell_length_b 8.88502799
_cell_length_c 5.05169200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(Al2Cr)4
_chemical_formula_sum 'Tm2 Al16 Cr8'
_cell_volume 398.79937094
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.00000000 0.22124000 0.50000000 1.0
Al Al3 1 0.27876000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.33560300 0.00000000 1.0
Al Al5 1 0.16439700 0.50000000 0.50000000 1.0
Al Al6 1 0.00000000 0.66439700 0.00000000 1.0
Al Al7 1 0.83560300 0.50000000 0.50000000 1.0
Al Al8 1 0.72124000 0.50000000 0.00000000 1.0
Al Al9 1 0.00000000 0.77876000 0.50000000 1.0
Al Al10 1 0.50000000 0.72124000 0.00000000 1.0
Al Al11 1 0.77876000 0.00000000 0.50000000 1.0
Al Al12 1 0.50000000 0.83560300 0.50000000 1.0
Al Al13 1 0.66439700 0.00000000 0.00000000 1.0
Al Al14 1 0.50000000 0.16439700 0.50000000 1.0
Al Al15 1 0.33560300 0.00000000 0.00000000 1.0
Al Al16 1 0.22124000 0.00000000 0.50000000 1.0
Al Al17 1 0.50000000 0.27876000 0.00000000 1.0
Cr Cr18 1 0.75000000 0.75000000 0.25000000 1.0
Cr Cr19 1 0.75000000 0.75000000 0.75000000 1.0
Cr Cr20 1 0.25000000 0.75000000 0.75000000 1.0
Cr Cr21 1 0.25000000 0.75000000 0.25000000 1.0
Cr Cr22 1 0.25000000 0.25000000 0.75000000 1.0
Cr Cr23 1 0.25000000 0.25000000 0.25000000 1.0
Cr Cr24 1 0.75000000 0.25000000 0.25000000 1.0
Cr Cr25 1 0.75000000 0.25000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.8250564647544545,
1.3899764829312937,
2.2318381510639105
],
[
4.168598075846924,
4.892687063133133,
3.1740221718457793
],
[
3.9005836260431774,
2.1084807340498597,
3.8406679649559927
],
[
6.2441252368134865,
4.174182812014567,
4.782851985608342
],
[
3.130041206286933,
4.174182812014567,
5.757276807008766
],
[
0.7864995955166234,
2.1084807340498597,
4.815092786356415
],
[
2.8620267564831874,
1.3899764829312937,
6.423922600118979
],
[
5.2055683675756566,
4.892687063133133,
7.3661066209008474
],
[
5.858854026472262,
3.1413317730322134,
2.3554600514485444
],
[
3.515312416165055,
3.1413317730322134,
1.4132760309823793
],
[
2.343541610307206,
3.017431662437615e-17,
4.327880375466164
],
[
4.687083220614412,
3.017431662437615e-17,
5.270064395932329
]
] |
[
[
4.687083220614412,
0,
1.88436804093233
],
[
2.343541611715698,
6.282663546064427,
0.9421840210324286
],
[
0,
0,
6.771392709999999
]
] |
[
69,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24
] |
[
1,
1,
1
] | -0.211347
| 0
| 0.0073
| 139
| 139
|
[
"Al",
"Cr",
"Tm"
] |
mp-24341
|
mp-24341
|
CsBeH3
|
# generated using pymatgen
data_CsBeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96074800
_cell_length_b 5.10801300
_cell_length_c 7.86972501
_cell_angle_alpha 71.78211082
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBeH3
_chemical_formula_sum 'Cs2 Be2 H6'
_cell_volume 227.60328994
_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 0.75000000 0.18230500 0.23112800 1
Cs Cs1 1 0.25000000 0.81769500 0.76887200 1
Be Be2 1 0.25000000 0.76069200 0.23874700 1
Be Be3 1 0.75000000 0.23930800 0.76125300 1
H H4 1 0.95341700 0.30372500 0.82827400 1
H H5 1 0.45341700 0.69627500 0.17172600 1
H H6 1 0.04658300 0.69627500 0.17172600 1
H H7 1 0.54658300 0.30372500 0.82827400 1
H H8 1 0.75000000 0.09131300 0.63791200 1
H H9 1 0.25000000 0.90868700 0.36208800 1
|
# generated using pymatgen
data_CsBeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10801300
_cell_length_b 5.96074800
_cell_length_c 7.86972501
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.21788918
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBeH3
_chemical_formula_sum 'Cs2 Be2 H6'
_cell_volume 227.60329000
_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 0.18230500 0.25000000 0.76887200 1.0
Cs Cs1 1 0.81769500 0.75000000 0.23112800 1.0
Be Be2 1 0.76069200 0.75000000 0.76125300 1.0
Be Be3 1 0.23930800 0.25000000 0.23874700 1.0
H H4 1 0.30372500 0.04658300 0.17172600 1.0
H H5 1 0.69627500 0.54658300 0.82827400 1.0
H H6 1 0.69627500 0.95341700 0.82827400 1.0
H H7 1 0.30372500 0.45341700 0.17172600 1.0
H H8 1 0.09131300 0.25000000 0.36208800 1.0
H H9 1 0.90868700 0.75000000 0.63791200 1.0
|
[
[
0.8845386141776125,
4.470561,
5.759683648263083
],
[
3.967432610844261,
1.490187,
0.513115552649743
],
[
3.6908556951043403,
1.490187,
4.776083085471389
],
[
1.1611155299175346,
4.470561,
1.4967161154414372
],
[
1.4736649603197682,
5.683078475915999,
0.866410105702259
],
[
3.378306264702106,
2.7027044759160006,
5.406389095210568
],
[
3.378306264702106,
0.277669524084,
5.406389095210567
],
[
1.4736649603197685,
3.258043524084,
0.866410105702258
],
[
0.4430480484704221,
4.470561,
2.703712903015703
],
[
4.408923176551452,
1.490187,
3.569086297897123
]
] |
[
[
4.851971225021875,
0,
-1.5969258090871736
],
[
-3.6499054793619935e-16,
5.960748,
3.6499054793619935e-16
],
[
0,
0,
7.86972501
]
] |
[
55,
55,
4,
4,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.208212
| 3.3425
| 0
| 11
| 11
|
[
"Be",
"Cs",
"H"
] |
mp-777488
|
mp-777488
|
Li3FeF6
|
# generated using pymatgen
data_Li3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23015600
_cell_length_b 5.16052700
_cell_length_c 9.26144409
_cell_angle_alpha 56.39923419
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeF6
_chemical_formula_sum 'Li6 Fe2 F12'
_cell_volume 208.20324184
_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 0.53279400 0.74097200 0.26433500 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Li Li2 1 0.46720600 0.25902800 0.73566500 1
Li Li3 1 0.03279400 0.25902800 0.23566500 1
Li Li4 1 0.96720600 0.74097200 0.76433500 1
Li Li5 1 0.50000000 0.50000000 0.00000000 1
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
F F8 1 0.08876500 0.10387700 0.76623100 1
F F9 1 0.31483000 0.75589900 0.08402100 1
F F10 1 0.32681300 0.38036000 0.44399400 1
F F11 1 0.82681300 0.61964000 0.05600600 1
F F12 1 0.81483000 0.24410100 0.41597900 1
F F13 1 0.58876500 0.89612300 0.73376900 1
F F14 1 0.41123500 0.10387700 0.26623100 1
F F15 1 0.18517000 0.75589900 0.58402100 1
F F16 1 0.17318700 0.38036000 0.94399400 1
F F17 1 0.67318700 0.61964000 0.55600600 1
F F18 1 0.68517000 0.24410100 0.91597900 1
F F19 1 0.91123500 0.89612300 0.23376900 1
|
# generated using pymatgen
data_Li3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16052700
_cell_length_b 5.23015600
_cell_length_c 9.26144409
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.60076581
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeF6
_chemical_formula_sum 'Li6 Fe2 F12'
_cell_volume 208.20324180
_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 0.74097200 0.96720600 0.23566500 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Li Li2 1 0.25902800 0.03279400 0.76433500 1.0
Li Li3 1 0.25902800 0.46720600 0.26433500 1.0
Li Li4 1 0.74097200 0.53279400 0.73566500 1.0
Li Li5 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe7 1 0.00000000 0.00000000 0.00000000 1.0
F F8 1 0.10387700 0.41123500 0.73376900 1.0
F F9 1 0.75589900 0.18517000 0.41597900 1.0
F F10 1 0.38036000 0.17318700 0.05600600 1.0
F F11 1 0.61964000 0.67318700 0.44399400 1.0
F F12 1 0.24410100 0.68517000 0.08402100 1.0
F F13 1 0.89612300 0.91123500 0.76623100 1.0
F F14 1 0.10387700 0.08876500 0.23376900 1.0
F F15 1 0.75589900 0.31483000 0.91597900 1.0
F F16 1 0.38036000 0.32681300 0.55600600 1.0
F F17 1 0.61964000 0.82681300 0.94399400 1.0
F F18 1 0.24410100 0.81483000 0.58402100 1.0
F F19 1 0.89612300 0.58876500 0.26623100 1.0
|
[
[
0.027386631356864352,
2.786595735864,
5.675092956144372
],
[
-1.4801721158447864e-49,
2.4173045107786827e-33,
3.8570326980531227
],
[
5.133086584558864,
2.443560264136,
2.062533117909999
],
[
2.5528499766009998,
0.17151773586400001,
5.9077854769890585
],
[
2.6076232393147287,
5.058638264136,
1.829840597065312
],
[
2.5802366079578647,
2.615078,
0.011780338974062826
],
[
0,
0,
0
],
[
2.5802366079578647,
2.615078,
3.8688130370271856
],
[
4.490169028954004,
0.46425479733999997,
1.8238096879504482
],
[
4.334384663511939,
1.64661001348,
7.085710992082193
],
[
4.254056737432995,
1.7092829728280001,
4.308488983736698
],
[
3.4866530864405982,
4.324360972828,
7.297950127344858
],
[
3.406325160361654,
4.261688013480001,
4.520728118999364
],
[
3.25054079491959,
3.0793327973399993,
2.068564027024863
],
[
1.9099324209961386,
2.1508232026600003,
5.6690620470295086
],
[
1.7541480555540747,
0.9684679865199999,
3.2168979550550065
],
[
1.6738201294751296,
0.905795027172,
0.4396759467095126
],
[
0.9064164784827338,
3.520873027172,
3.4291370903176728
],
[
0.8260885524037898,
3.58354598652,
0.6519150819721798
],
[
0.6703041869617262,
4.76590120266,
5.913816386103923
]
] |
[
[
5.160473215915729,
0,
0.023560677948125153
],
[
-3.2025469022206624e-16,
5.230156,
3.2025469022206624e-16
],
[
0,
0,
7.714065396106245
]
] |
[
3,
3,
3,
3,
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.956945
| 3.9819
| 0.028344
| 14
| 14
|
[
"F",
"Fe",
"Li"
] |
mp-169
|
mp-169
|
C
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26545979
_cell_length_b 4.26545979
_cell_length_c 4.26546012
_cell_angle_alpha 33.63713656
_cell_angle_beta 33.63713656
_cell_angle_gamma 33.63714264
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C2
_cell_volume 21.21335920
_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
C C0 1 0.16666800 0.16666800 0.16666800 1
C C1 1 0.83333200 0.83333200 0.83333200 1
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46835383
_cell_length_b 2.46835383
_cell_length_c 12.06105395
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 63.64008068
_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
C C0 1 0.00000000 0.00000000 0.16666800 1.0
C C1 1 0.66666667 0.33333333 0.16666533 1.0
C C2 1 0.66666667 0.33333333 0.50000133 1.0
C C3 1 0.33333333 0.66666667 0.49999867 1.0
C C4 1 0.33333333 0.66666667 0.83333467 1.0
C C5 1 0.00000000 0.00000000 0.83333200 1.0
|
[
[
0.572707273032357,
0.3508116690544161,
2.370781154790581
],
[
2.863508875432597,
1.7540415064466761,
3.3230764778156843
]
] |
[
[
2.36277166624723,
0,
0.7141987563031322
],
[
1.0734444822177243,
2.104853175501092,
0.7141987563031321
],
[
0,
0,
4.26546012
]
] |
[
6,
6
] |
[
1,
1,
1
] | 0.001337
| 1.773
| 0.001337
| 166
| 166
|
[
"C"
] |
mp-1222787
|
mp-1222787
|
LaTiNbO6
|
# generated using pymatgen
data_LaTiNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19785156
_cell_length_b 7.19785156
_cell_length_c 5.32185503
_cell_angle_alpha 70.53815066
_cell_angle_beta 70.53815066
_cell_angle_gamma 76.85381227
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTiNbO6
_chemical_formula_sum 'La2 Ti2 Nb2 O12'
_cell_volume 243.00188308
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.18912900 0.81087100 0.50000000 1
La La1 1 0.81157400 0.18842600 0.00000000 1
Ti Ti2 1 0.65113800 0.81654200 0.79987200 1
Ti Ti3 1 0.18345800 0.34886200 0.20012800 1
Nb Nb4 1 0.35049200 0.18858000 0.69575400 1
Nb Nb5 1 0.81142000 0.64950800 0.30424600 1
O O6 1 0.89856000 0.82144700 0.90096300 1
O O7 1 0.17855300 0.10144000 0.09903700 1
O O8 1 0.09993000 0.17990300 0.59551200 1
O O9 1 0.82009700 0.90007000 0.40448800 1
O O10 1 0.55608600 0.72221800 0.20965400 1
O O11 1 0.27778200 0.44391400 0.79034600 1
O O12 1 0.44077400 0.28003200 0.28251000 1
O O13 1 0.71996800 0.55922600 0.71749000 1
O O14 1 0.11509600 0.59670500 0.27839600 1
O O15 1 0.40329500 0.88490400 0.72160400 1
O O16 1 0.88794500 0.39529600 0.22216600 1
O O17 1 0.60470400 0.11205500 0.77783400 1
|
# generated using pymatgen
data_LaTiNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.27761800
_cell_length_b 8.94715600
_cell_length_c 5.32185503
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.16952371
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTiNbO6
_chemical_formula_sum 'La4 Ti4 Nb4 O24'
_cell_volume 486.00376600
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.81087100 0.50000000 1.0
La La1 1 0.00000000 0.18842600 0.00000000 1.0
La La2 1 0.50000000 0.31087100 0.50000000 1.0
La La3 1 0.50000000 0.68842600 0.00000000 1.0
Ti Ti4 1 0.23384000 0.58270200 0.20012800 1.0
Ti Ti5 1 0.76616000 0.58270200 0.79987200 1.0
Ti Ti6 1 0.73384000 0.08270200 0.20012800 1.0
Ti Ti7 1 0.26616000 0.08270200 0.79987200 1.0
Nb Nb8 1 0.76953600 0.41904400 0.30424600 1.0
Nb Nb9 1 0.23046400 0.41904400 0.69575400 1.0
Nb Nb10 1 0.26953600 0.91904400 0.30424600 1.0
Nb Nb11 1 0.73046400 0.91904400 0.69575400 1.0
O O12 1 0.36000350 0.46144350 0.09903700 1.0
O O13 1 0.63999650 0.46144350 0.90096300 1.0
O O14 1 0.63991650 0.53998650 0.40448800 1.0
O O15 1 0.36008350 0.53998650 0.59551200 1.0
O O16 1 0.13915200 0.58306600 0.79034600 1.0
O O17 1 0.86084800 0.58306600 0.20965400 1.0
O O18 1 0.86040300 0.41962900 0.71749000 1.0
O O19 1 0.13959700 0.41962900 0.28251000 1.0
O O20 1 0.85590050 0.74080450 0.72160400 1.0
O O21 1 0.14409950 0.74080450 0.27839600 1.0
O O22 1 0.14162050 0.25367550 0.77783400 1.0
O O23 1 0.85837950 0.25367550 0.22216600 1.0
O O24 1 0.86000350 0.96144350 0.09903700 1.0
O O25 1 0.13999650 0.96144350 0.90096300 1.0
O O26 1 0.13991650 0.03998650 0.40448800 1.0
O O27 1 0.86008350 0.03998650 0.59551200 1.0
O O28 1 0.63915200 0.08306600 0.79034600 1.0
O O29 1 0.36084800 0.08306600 0.20965400 1.0
O O30 1 0.36040300 0.91962900 0.71749000 1.0
O O31 1 0.63959700 0.91962900 0.28251000 1.0
O O32 1 0.35590050 0.24080450 0.72160400 1.0
O O33 1 0.64409950 0.24080450 0.27839600 1.0
O O34 1 0.64162050 0.75367550 0.77783400 1.0
O O35 1 0.35837950 0.75367550 0.22216600 1.0
|
[
[
2.880533055396019,
1.2724859415091416,
7.032708846446946
],
[
6.612538947269282,
5.4603815675773655,
4.457983284446788
],
[
1.3646967901996698,
1.2343306730188601,
3.1662405788113404
],
[
5.293080753478189,
4.380946079038006,
8.361573568645378
],
[
3.121093657531812,
5.459345434382603,
6.542867990972264
],
[
4.1798650355713765,
2.3581584136299663,
3.1648079210573923
],
[
0.8478056736896586,
1.2013291579518832,
1.1980564184605271
],
[
6.286521634787912,
6.045635347315609,
8.981169623186927
],
[
3.641136716206021,
5.5177254845836545,
8.538322982147202
],
[
3.1845141021561045,
0.6723427931993959,
2.5144266112065434
],
[
4.51163086929258,
1.868955526673816,
5.05135801089422
],
[
2.1447161427987345,
3.7414231411896233,
6.480504397678334
],
[
5.014957789906983,
4.84404379199622,
6.476055499532726
],
[
2.2837018345749702,
2.9655881349911972,
3.2381265464330946
],
[
4.413333464629346,
2.7134242648188747,
8.309121473532773
],
[
1.623096221461241,
0.7743817284707062,
4.977044880150387
],
[
5.091255300042282,
4.068531736403956,
3.175689521847769
],
[
2.8596068619334454,
5.974216166390845,
4.692824663989341
]
] |
[
[
5.017783120595024,
0,
1.7731309920612073
],
[
1.9650159155841092,
6.728137628333788,
1.637053323961857
],
[
0,
0,
7.19785156
]
] |
[
57,
57,
22,
22,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.518853
| 3.1539
| 0.020272
| 5
| 5
|
[
"La",
"Nb",
"O",
"Ti"
] |
mp-581471
|
mp-581471
|
Nd(CoB)4
|
# generated using pymatgen
data_Nd(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08032200
_cell_length_b 7.08032200
_cell_length_c 3.80271500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CoB)4
_chemical_formula_sum 'Nd2 Co8 B8'
_cell_volume 190.63375213
_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
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.35688500 0.88489200 0.39429000 1
Co Co3 1 0.61510800 0.85688500 0.89429000 1
Co Co4 1 0.64311500 0.11510800 0.39429000 1
Co Co5 1 0.14311500 0.61510800 0.10571000 1
Co Co6 1 0.88489200 0.64311500 0.60571000 1
Co Co7 1 0.85688500 0.38489200 0.10571000 1
Co Co8 1 0.38489200 0.14311500 0.89429000 1
Co Co9 1 0.11510800 0.35688500 0.60571000 1
B B10 1 0.83844000 0.29488000 0.60340500 1
B B11 1 0.16156000 0.70512000 0.60340500 1
B B12 1 0.79488000 0.66156000 0.10340500 1
B B13 1 0.33844000 0.79488000 0.89659500 1
B B14 1 0.66156000 0.20512000 0.89659500 1
B B15 1 0.29488000 0.16156000 0.39659500 1
B B16 1 0.70512000 0.83844000 0.39659500 1
B B17 1 0.20512000 0.33844000 0.10340500 1
|
# generated using pymatgen
data_Nd(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08032200
_cell_length_b 7.08032200
_cell_length_c 3.80271500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CoB)4
_chemical_formula_sum 'Nd2 Co8 B8'
_cell_volume 190.63375213
_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
Co Co2 1 0.88489200 0.35688500 0.39429000 1.0
Co Co3 1 0.85688500 0.61510800 0.89429000 1.0
Co Co4 1 0.11510800 0.64311500 0.39429000 1.0
Co Co5 1 0.61510800 0.14311500 0.10571000 1.0
Co Co6 1 0.64311500 0.88489200 0.60571000 1.0
Co Co7 1 0.38489200 0.85688500 0.10571000 1.0
Co Co8 1 0.14311500 0.38489200 0.89429000 1.0
Co Co9 1 0.35688500 0.11510800 0.60571000 1.0
B B10 1 0.29488000 0.83844000 0.60340500 1.0
B B11 1 0.70512000 0.16156000 0.60340500 1.0
B B12 1 0.66156000 0.79488000 0.10340500 1.0
B B13 1 0.79488000 0.33844000 0.89659500 1.0
B B14 1 0.20512000 0.66156000 0.89659500 1.0
B B15 1 0.16156000 0.29488000 0.39659500 1.0
B B16 1 0.83844000 0.70512000 0.39659500 1.0
B B17 1 0.33844000 0.20512000 0.10340500 1.0
|
[
[
0,
0,
0
],
[
1.9013574999999998,
3.540161,
3.5401610000000003
],
[
1.4993724973499998,
2.52686071697,
6.265320295224
],
[
3.4007299973499996,
4.355162704776,
6.067021716970001
],
[
1.4993724973499998,
4.55346128303,
0.8150017047760003
],
[
0.4019850026499999,
1.01330028303,
4.355162704776001
],
[
2.3033425026499996,
6.265320295224,
4.553461283030001
],
[
0.4019850026499996,
6.06702171697,
2.7251592952240005
],
[
3.40072999735,
2.725159295224,
1.0133002830300002
],
[
2.30334250265,
0.8150017047760001,
2.5268607169700004
],
[
2.2945772445749997,
5.936425177679999,
2.087845351360001
],
[
2.294577244575,
1.1438968223200001,
4.992476648639999
],
[
0.39321974457499964,
5.62800635136,
4.684057822320001
],
[
3.4094952554250004,
2.39626417768,
5.628006351360001
],
[
3.4094952554249995,
4.68405782232,
1.4523156486400004
],
[
1.5081377554249997,
2.08784535136,
1.1438968223200003
],
[
1.5081377554249997,
4.992476648639999,
5.93642517768
],
[
0.39321974457499986,
1.45231564864,
2.39626417768
]
] |
[
[
3.802715,
0,
2.3284913764098136e-16
],
[
-4.335446837116293e-16,
7.080322,
4.335446837116293e-16
],
[
0,
0,
7.080322
]
] |
[
60,
60,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.461944
| 0
| 0
| 86
| 86
|
[
"B",
"Co",
"Nd"
] |
mp-977438
|
mp-977438
|
MgInRh2
|
# generated using pymatgen
data_MgInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50161147
_cell_length_b 4.50161147
_cell_length_c 4.50161147
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgInRh2
_chemical_formula_sum 'Mg1 In1 Rh2'
_cell_volume 64.50435392
_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
In In1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MgInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36623999
_cell_length_b 6.36623999
_cell_length_c 6.36623999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgInRh2
_chemical_formula_sum 'Mg4 In4 Rh8'
_cell_volume 258.01741488
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.50000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.599006593991607,
1.8377751869600192,
4.501611470000002
],
[
3.89850989098741,
2.756662780440027,
6.752417205000002
],
[
1.2995032969958036,
0.9188875934800096,
2.250805735000002
]
] |
[
[
3.8985098909874103,
0,
2.2508057350000006
],
[
1.2995032969958027,
3.6755503739200353,
2.2508057350000006
],
[
0,
0,
4.50161147
]
] |
[
12,
49,
45,
45
] |
[
1,
1,
1
] | -0.536463
| 0
| 0
| 225
| 225
|
[
"Mg",
"In",
"Rh"
] |
mp-1105577
|
mp-1105577
|
La5RuPb3
|
# generated using pymatgen
data_La5RuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84577365
_cell_length_b 9.84577365
_cell_length_c 6.97544300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999765
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5RuPb3
_chemical_formula_sum 'La10 Ru2 Pb6'
_cell_volume 585.60143306
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.76705900 0.76705900 0.75000000 1
La La1 1 0.23294100 0.00000000 0.75000000 1
La La2 1 0.00000000 0.23294100 0.75000000 1
La La3 1 0.23294100 0.23294100 0.25000000 1
La La4 1 0.76705900 0.00000000 0.25000000 1
La La5 1 0.00000000 0.76705900 0.25000000 1
La La6 1 0.66666700 0.33333300 0.00000000 1
La La7 1 0.33333300 0.66666700 0.00000000 1
La La8 1 0.33333300 0.66666700 0.50000000 1
La La9 1 0.66666700 0.33333300 0.50000000 1
Ru Ru10 1 0.00000000 0.00000000 0.00000000 1
Ru Ru11 1 0.00000000 0.00000000 0.50000000 1
Pb Pb12 1 0.40536500 0.40536500 0.75000000 1
Pb Pb13 1 0.59463500 0.00000000 0.75000000 1
Pb Pb14 1 0.00000000 0.59463500 0.75000000 1
Pb Pb15 1 0.59463500 0.59463500 0.25000000 1
Pb Pb16 1 0.40536500 0.00000000 0.25000000 1
Pb Pb17 1 0.00000000 0.40536500 0.25000000 1
|
# generated using pymatgen
data_La5RuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84577365
_cell_length_b 9.84577365
_cell_length_c 6.97544300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5RuPb3
_chemical_formula_sum 'La10 Ru2 Pb6'
_cell_volume 585.60141917
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.76705900 0.76705900 0.75000000 1.0
La La1 1 0.23294100 0.00000000 0.75000000 1.0
La La2 1 0.00000000 0.23294100 0.75000000 1.0
La La3 1 0.23294100 0.23294100 0.25000000 1.0
La La4 1 0.76705900 0.00000000 0.25000000 1.0
La La5 1 0.00000000 0.76705900 0.25000000 1.0
La La6 1 0.66666667 0.33333333 0.00000000 1.0
La La7 1 0.33333333 0.66666667 0.00000000 1.0
La La8 1 0.33333333 0.66666667 0.50000000 1.0
La La9 1 0.66666667 0.33333333 0.50000000 1.0
Ru Ru10 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.40536500 0.40536500 0.75000000 1.0
Pb Pb13 1 0.59463500 0.00000000 0.75000000 1.0
Pb Pb14 1 0.00000000 0.59463500 0.75000000 1.0
Pb Pb15 1 0.59463500 0.59463500 0.25000000 1.0
Pb Pb16 1 0.40536500 0.00000000 0.25000000 1.0
Pb Pb17 1 0.00000000 0.40536500 0.25000000 1.0
|
[
[
1.7438607500000007,
1.9862157658070163,
8.699031388632566
],
[
1.7438607500000025,
6.540474536917782,
3.7761443768385616
],
[
1.74386075,
1.591518710531558e-16,
2.2934843598046495
],
[
5.231582250000003,
6.540474536917782,
6.069628736643212
],
[
5.2315822500000015,
1.9862157658070163,
1.146742098437216
],
[
5.231582250000001,
2.5968254438284364e-16,
7.55228929019535
],
[
1.0881673199485377e-15,
2.842230100908267,
4.922886708425259
],
[
6.975443000000002,
5.684460201816534,
-2.331494838559451e-7
],
[
3.4877215000000024,
5.684460201816534,
-2.331494838559451e-7
],
[
3.487721500000001,
2.842230100908267,
4.922886708425259
],
[
0,
0,
0
],
[
3.4877215,
0,
2.135613485646203e-16
],
[
1.743860750000002,
5.070268488160762,
6.918452634857861
],
[
1.7438607500000014,
3.4564218145640373,
1.995565876050165
],
[
1.74386075,
4.564423839845555e-16,
5.85464161436775
],
[
5.2315822500000015,
3.4564218145640373,
7.850207490417915
],
[
5.231582250000002,
5.070268488160761,
2.9273205992256113
],
[
5.231582250000001,
4.1379051390192314e-16,
3.991132035632249
]
] |
[
[
6.975443,
0,
4.271226971292406e-16
],
[
3.2645019598456126e-15,
8.5266903027248,
-4.922887174724225
],
[
0,
0,
9.84577365
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
44,
44,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.534661
| 0
| 0
| 193
| 193
|
[
"La",
"Pb",
"Ru"
] |
mp-1226972
|
mp-1226972
|
Cd2GaAgSe4
|
# generated using pymatgen
data_Cd2GaAgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14345269
_cell_length_b 8.14345269
_cell_length_c 7.50982630
_cell_angle_alpha 64.28181078
_cell_angle_beta 64.28181078
_cell_angle_gamma 30.23734035
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2GaAgSe4
_chemical_formula_sum 'Cd2 Ga1 Ag1 Se4'
_cell_volume 224.02945081
_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
Cd Cd0 1 0.00069400 0.00069400 0.65249400 1
Cd Cd1 1 0.49666900 0.49666900 0.17412600 1
Ga Ga2 1 0.75128400 0.75128400 0.59557200 1
Ag Ag3 1 0.25250700 0.25250700 0.07540600 1
Se Se4 1 0.06454500 0.06454500 0.26644100 1
Se Se5 1 0.57295000 0.57295000 0.76534400 1
Se Se6 1 0.81148400 0.81148400 0.84140000 1
Se Se7 1 0.30102200 0.30102200 0.37921600 1
|
# generated using pymatgen
data_Cd2GaAgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.72317801
_cell_length_b 4.24793600
_cell_length_c 7.50982630
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.71183173
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2GaAgSe4
_chemical_formula_sum 'Cd4 Ga2 Ag2 Se8'
_cell_volume 448.05890196
_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
Cd Cd0 1 0.00069400 0.00000000 0.34750600 1.0
Cd Cd1 1 0.49666900 0.00000000 0.82587400 1.0
Cd Cd2 1 0.50069400 0.50000000 0.34750600 1.0
Cd Cd3 1 0.99666900 0.50000000 0.82587400 1.0
Ga Ga4 1 0.25128400 0.50000000 0.40442800 1.0
Ga Ga5 1 0.75128400 0.00000000 0.40442800 1.0
Ag Ag6 1 0.25250700 0.00000000 0.92459400 1.0
Ag Ag7 1 0.75250700 0.50000000 0.92459400 1.0
Se Se8 1 0.06454500 0.00000000 0.73355900 1.0
Se Se9 1 0.07295000 0.50000000 0.23465600 1.0
Se Se10 1 0.31148400 0.50000000 0.15860000 1.0
Se Se11 1 0.30102200 0.00000000 0.62078400 1.0
Se Se12 1 0.56454500 0.50000000 0.73355900 1.0
Se Se13 1 0.57295000 0.00000000 0.23465600 1.0
Se Se14 1 0.81148400 0.00000000 0.15860000 1.0
Se Se15 1 0.80102200 0.50000000 0.62078400 1.0
|
[
[
3.5235738897168747,
4.377169218110097,
4.898593957882554
],
[
1.9108042797085276,
1.168101112458718,
-1.0708612442350665
],
[
0.49559220695293776,
3.9953155516652523,
1.8343695587796047
],
[
2.999007030303459,
0.5058511220958505,
2.9569785229490355
],
[
3.60162551055744,
1.7873840121786133,
5.187491796215466
],
[
1.0774480790674215,
5.13420843420055,
3.9880327609641455
],
[
0.03227963280580382,
5.644419994847211,
0.11947882746504356
],
[
2.5325635584979036,
2.543920100743974,
1.2304991845585596
]
] |
[
[
4.1009051346247976,
0,
-1.1079428441483004
],
[
-0.8804452098325699,
6.7083670012446035,
-3.2588524767572795
],
[
0,
0,
8.14345269
]
] |
[
48,
48,
31,
47,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.723935
| 0.0104
| 0.049183
| 8
| 8
|
[
"Ag",
"Cd",
"Ga",
"Se"
] |
mp-20866
|
mp-20866
|
GeRh
|
# generated using pymatgen
data_GeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92586600
_cell_length_b 4.92586600
_cell_length_c 4.92586600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeRh
_chemical_formula_sum 'Ge4 Rh4'
_cell_volume 119.52198032
_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
Ge Ge0 1 0.16298400 0.33701600 0.66298400 1
Ge Ge1 1 0.33701600 0.66298400 0.16298400 1
Ge Ge2 1 0.66298400 0.16298400 0.33701600 1
Ge Ge3 1 0.83701600 0.83701600 0.83701600 1
Rh Rh4 1 0.87340800 0.62659200 0.37340800 1
Rh Rh5 1 0.62659200 0.37340800 0.87340800 1
Rh Rh6 1 0.37340800 0.87340800 0.62659200 1
Rh Rh7 1 0.12659200 0.12659200 0.12659200 1
|
# generated using pymatgen
data_GeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92586600
_cell_length_b 4.92586600
_cell_length_c 4.92586600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeRh
_chemical_formula_sum 'Ge4 Rh4'
_cell_volume 119.52198032
_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
Ge Ge0 1 0.16298400 0.33701600 0.66298400 1.0
Ge Ge1 1 0.33701600 0.66298400 0.16298400 1.0
Ge Ge2 1 0.66298400 0.16298400 0.33701600 1.0
Ge Ge3 1 0.83701600 0.83701600 0.83701600 1.0
Rh Rh4 1 0.87340800 0.62659200 0.37340800 1.0
Rh Rh5 1 0.62659200 0.37340800 0.87340800 1.0
Rh Rh6 1 0.37340800 0.87340800 0.62659200 1.0
Rh Rh7 1 0.12659200 0.12659200 0.12659200 1.0
|
[
[
0.8028373441439999,
1.6600956558559998,
3.2657703441440002
],
[
1.6600956558559996,
3.2657703441440002,
0.8028373441440003
],
[
3.2657703441440002,
0.802837344144,
1.6600956558560003
],
[
4.123028655856,
4.123028655856,
4.123028655856
],
[
4.302290771328,
3.0865082286720003,
1.8393577713280005
],
[
3.0865082286720003,
1.839357771328,
4.302290771328
],
[
1.8393577713279998,
4.302290771328,
3.0865082286720007
],
[
0.6235752286720001,
0.6235752286720001,
0.6235752286720001
]
] |
[
[
4.925866,
0,
3.016223014964388e-16
],
[
-3.016223014964388e-16,
4.925866,
3.016223014964388e-16
],
[
0,
0,
4.925866
]
] |
[
32,
32,
32,
32,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.503112
| 0
| 0.042017
| 198
| 198
|
[
"Ge",
"Rh"
] |
mp-1186686
|
mp-1186686
|
Pr2Mg
|
# generated using pymatgen
data_Pr2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16620446
_cell_length_b 7.16620446
_cell_length_c 7.64795418
_cell_angle_alpha 74.68896373
_cell_angle_beta 74.68896373
_cell_angle_gamma 30.82442482
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Mg
_chemical_formula_sum 'Pr4 Mg2'
_cell_volume 193.55533350
_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 0.84807900 0.84807900 0.57026500 1
Pr Pr1 1 0.15192100 0.15192100 0.42973500 1
Pr Pr2 1 0.83750500 0.83750500 0.08571300 1
Pr Pr3 1 0.16249500 0.16249500 0.91428700 1
Mg Mg4 1 0.49699100 0.49699100 0.76367100 1
Mg Mg5 1 0.50300900 0.50300900 0.23632900 1
|
# generated using pymatgen
data_Pr2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.81699801
_cell_length_b 3.80900400
_cell_length_c 7.64795418
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.89700449
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Mg
_chemical_formula_sum 'Pr8 Mg4'
_cell_volume 387.11066745
_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
Pr Pr0 1 0.84807900 0.00000000 0.42973500 1.0
Pr Pr1 1 0.65192100 0.50000000 0.57026500 1.0
Pr Pr2 1 0.83750500 0.00000000 0.91428700 1.0
Pr Pr3 1 0.66249500 0.50000000 0.08571300 1.0
Pr Pr4 1 0.34807900 0.50000000 0.42973500 1.0
Pr Pr5 1 0.15192100 0.00000000 0.57026500 1.0
Pr Pr6 1 0.33750500 0.50000000 0.91428700 1.0
Pr Pr7 1 0.16249500 0.00000000 0.08571300 1.0
Mg Mg8 1 0.99699100 0.50000000 0.23632900 1.0
Mg Mg9 1 0.50300900 0.00000000 0.76367100 1.0
Mg Mg10 1 0.49699100 0.00000000 0.23632900 1.0
Mg Mg11 1 0.00300900 0.50000000 0.76367100 1.0
|
[
[
-5.507282107013516e-16,
2.0188137000475415,
3.786400489853188
],
[
1.9045020009728897,
4.625474120752552,
1.9692540719093334
],
[
-1.7740549661870775e-16,
2.15932709888182,
0.04055064369934281
],
[
1.9045020009728897,
4.48496072191827,
5.715103918063179
],
[
1.9045020009728901,
0.039985324105574746,
5.829132957492227
],
[
-3.8725704099252886e-16,
6.604302496694517,
-0.073478395729705
]
] |
[
[
3.80900400194578,
0,
2.3323422794611787e-16
],
[
-1.9045020009728904,
6.644287820800093,
-1.892299618237478
],
[
0,
0,
7.64795418
]
] |
[
59,
59,
59,
59,
12,
12
] |
[
1,
1,
1
] | -0.04557
| 0
| 0.029583
| 12
| 12
|
[
"Mg",
"Pr"
] |
mp-1189395
|
mp-1189395
|
Dy5Tl3
|
# generated using pymatgen
data_Dy5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04871300
_cell_length_b 8.04871300
_cell_length_c 9.20095936
_cell_angle_alpha 115.93712058
_cell_angle_beta 115.93712058
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Tl3
_chemical_formula_sum 'Dy10 Tl6'
_cell_volume 468.34474406
_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 0.50000000 0.50000000 0.00000000 1
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1
Dy Dy2 1 0.98924900 0.81272700 0.30197500 1
Dy Dy3 1 0.31272700 0.48924900 0.30197500 1
Dy Dy4 1 0.81272700 0.31272700 0.30197500 1
Dy Dy5 1 0.48924900 0.98924900 0.30197500 1
Dy Dy6 1 0.01075100 0.18727300 0.69802500 1
Dy Dy7 1 0.68727300 0.51075100 0.69802500 1
Dy Dy8 1 0.18727300 0.68727300 0.69802500 1
Dy Dy9 1 0.51075100 0.01075100 0.69802500 1
Tl Tl10 1 0.75000000 0.75000000 0.50000000 1
Tl Tl11 1 0.25000000 0.25000000 0.50000000 1
Tl Tl12 1 0.63428800 0.86571200 0.00000000 1
Tl Tl13 1 0.36571200 0.13428800 0.00000000 1
Tl Tl14 1 0.86571200 0.36571200 0.00000000 1
Tl Tl15 1 0.13428800 0.63428800 0.00000000 1
|
# generated using pymatgen
data_Dy5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04871300
_cell_length_b 8.04871300
_cell_length_c 14.45914999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Tl3
_chemical_formula_sum 'Dy20 Tl12'
_cell_volume 936.68948774
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy2 1 0.83826100 0.66173900 0.15098750 1.0
Dy Dy3 1 0.16173900 0.33826100 0.15098750 1.0
Dy Dy4 1 0.66173900 0.16173900 0.15098750 1.0
Dy Dy5 1 0.33826100 0.83826100 0.15098750 1.0
Dy Dy6 1 0.66173900 0.83826100 0.34901250 1.0
Dy Dy7 1 0.33826100 0.16173900 0.34901250 1.0
Dy Dy8 1 0.83826100 0.33826100 0.34901250 1.0
Dy Dy9 1 0.16173900 0.66173900 0.34901250 1.0
Dy Dy10 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy11 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy12 1 0.33826100 0.16173900 0.65098750 1.0
Dy Dy13 1 0.66173900 0.83826100 0.65098750 1.0
Dy Dy14 1 0.16173900 0.66173900 0.65098750 1.0
Dy Dy15 1 0.83826100 0.33826100 0.65098750 1.0
Dy Dy16 1 0.16173900 0.33826100 0.84901250 1.0
Dy Dy17 1 0.83826100 0.66173900 0.84901250 1.0
Dy Dy18 1 0.33826100 0.83826100 0.84901250 1.0
Dy Dy19 1 0.66173900 0.16173900 0.84901250 1.0
Tl Tl20 1 0.50000000 0.50000000 0.25000000 1.0
Tl Tl21 1 0.00000000 0.00000000 0.25000000 1.0
Tl Tl22 1 0.63428800 0.86571200 0.00000000 1.0
Tl Tl23 1 0.36571200 0.13428800 0.00000000 1.0
Tl Tl24 1 0.86571200 0.36571200 0.00000000 1.0
Tl Tl25 1 0.13428800 0.63428800 0.00000000 1.0
Tl Tl26 1 0.00000000 0.00000000 0.75000000 1.0
Tl Tl27 1 0.50000000 0.50000000 0.75000000 1.0
Tl Tl28 1 0.13428800 0.36571200 0.50000000 1.0
Tl Tl29 1 0.86571200 0.63428800 0.50000000 1.0
Tl Tl30 1 0.36571200 0.86571200 0.50000000 1.0
Tl Tl31 1 0.63428800 0.13428800 0.50000000 1.0
|
[
[
2.7628892987309164,
3.516282631629683,
-3.520382032626872
],
[
0,
0,
0
],
[
1.8473619739085418,
6.956958154114063,
-2.4264149212012045
],
[
5.3470546652934665,
2.1992730370833113,
-1.1835647306463726
],
[
5.768609074418959,
5.715555668712994,
-3.5651807652333676
],
[
1.4258075647830502,
3.4406755224843812,
-0.04479888661421074
],
[
3.6784166235532916,
0.07560710914530146,
4.5866097797193595
],
[
0.1787239321683668,
4.833292226176054,
3.343759589164527
],
[
-0.2428304769571257,
1.3170095945463711,
5.725375623751522
],
[
4.099971032678783,
3.5918897407749832,
2.204993745132366
],
[
4.144333948096376,
5.274423947444524,
-0.6800935870543592
],
[
1.3814446493654582,
1.7581413158148416,
2.8402884455725137
],
[
-0.1140666848216299,
4.460671755702256,
-2.7056813592222855
],
[
5.639845282283463,
2.571893507557109,
4.865876217740442
],
[
3.108685123880481,
6.088176139186792,
3.9203857738779364
],
[
2.417093473581353,
0.9443891240725737,
-1.7601909153597814
]
] |
[
[
7.238003479697001,
0,
-3.5203815963987615
],
[
-1.712224882235166,
7.0325652632593645,
-3.520382468854984
],
[
0,
0,
9.2009589237719
]
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
81,
81,
81,
81,
81,
81
] |
[
1,
1,
1
] | -0.279178
| 0
| 0.019272
| 140
| 140
|
[
"Dy",
"Tl"
] |
mp-22275
|
mp-22275
|
YSnPt
|
# generated using pymatgen
data_YSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57567600
_cell_length_b 7.22566800
_cell_length_c 8.06468800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnPt
_chemical_formula_sum 'Y4 Sn4 Pt4'
_cell_volume 266.63726029
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.99042700 0.69813100 1
Y Y1 1 0.25000000 0.00957300 0.30186900 1
Y Y2 1 0.75000000 0.49042700 0.80186900 1
Y Y3 1 0.25000000 0.50957300 0.19813100 1
Sn Sn4 1 0.75000000 0.31849400 0.41515000 1
Sn Sn5 1 0.25000000 0.18150600 0.91515000 1
Sn Sn6 1 0.25000000 0.68150600 0.58485000 1
Sn Sn7 1 0.75000000 0.81849400 0.08485000 1
Pt Pt8 1 0.25000000 0.78503100 0.91016200 1
Pt Pt9 1 0.25000000 0.28503100 0.58983800 1
Pt Pt10 1 0.75000000 0.71496900 0.41016200 1
Pt Pt11 1 0.75000000 0.21496900 0.08983800 1
|
# generated using pymatgen
data_YSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57567600
_cell_length_b 7.22566800
_cell_length_c 8.06468800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnPt
_chemical_formula_sum 'Y4 Sn4 Pt4'
_cell_volume 266.63726029
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.99042700 0.30186900 1.0
Y Y1 1 0.25000000 0.00957300 0.69813100 1.0
Y Y2 1 0.75000000 0.49042700 0.19813100 1.0
Y Y3 1 0.25000000 0.50957300 0.80186900 1.0
Sn Sn4 1 0.75000000 0.31849400 0.58485000 1.0
Sn Sn5 1 0.25000000 0.18150600 0.08485000 1.0
Sn Sn6 1 0.25000000 0.68150600 0.41515000 1.0
Sn Sn7 1 0.75000000 0.81849400 0.91515000 1.0
Pt Pt8 1 0.25000000 0.78503100 0.08983800 1.0
Pt Pt9 1 0.25000000 0.28503100 0.41016200 1.0
Pt Pt10 1 0.75000000 0.71496900 0.58983800 1.0
Pt Pt11 1 0.75000000 0.21496900 0.91016200 1.0
|
[
[
3.4317569999999993,
7.156496680236,
5.630208698128
],
[
1.143919,
0.069171319764,
2.4344793018720003
],
[
3.4317569999999997,
3.543662680236,
6.466823301872001
],
[
1.1439189999999997,
3.6820053197640004,
1.5978646981280005
],
[
3.4317569999999997,
2.3013319039919997,
3.3480552232000007
],
[
1.143919,
1.311502096008,
7.3803992232
],
[
1.1439189999999997,
4.924336096007999,
4.7166327768
],
[
3.4317569999999993,
5.914165903992,
0.6842887768000006
],
[
1.1439189999999995,
5.672373375708,
7.340172559456001
],
[
1.1439189999999997,
2.059539375708,
4.756859440544
],
[
3.4317569999999993,
5.166128624292,
3.307828559456001
],
[
3.4317569999999997,
1.5532946242919998,
0.7245154405440003
]
] |
[
[
4.575676,
0,
2.801793483667682e-16
],
[
-4.424445593950729e-16,
7.225668,
4.424445593950729e-16
],
[
0,
0,
8.064688
]
] |
[
39,
39,
39,
39,
50,
50,
50,
50,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.072754
| 0
| 0
| 62
| 62
|
[
"Y",
"Sn",
"Pt"
] |
mp-1211284
|
mp-1211284
|
La2Cd(SeO)2
|
# generated using pymatgen
data_La2Cd(SeO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09289400
_cell_length_b 4.09289400
_cell_length_c 18.90263700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Cd(SeO)2
_chemical_formula_sum 'La4 Cd2 Se4 O4'
_cell_volume 316.65284093
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.12727700 1
La La1 1 0.50000000 0.50000000 0.62727700 1
La La2 1 0.00000000 0.00000000 0.99824300 1
La La3 1 0.00000000 0.00000000 0.49824300 1
Cd Cd4 1 0.00000000 0.50000000 0.31524700 1
Cd Cd5 1 0.50000000 0.00000000 0.81524700 1
Se Se6 1 0.00000000 0.00000000 0.22214900 1
Se Se7 1 0.00000000 0.00000000 0.72214900 1
Se Se8 1 0.50000000 0.50000000 0.40820000 1
Se Se9 1 0.50000000 0.50000000 0.90820000 1
O O10 1 0.00000000 0.50000000 0.56259800 1
O O11 1 0.50000000 0.00000000 0.06259800 1
O O12 1 0.00000000 0.50000000 0.06318600 1
O O13 1 0.50000000 0.00000000 0.56318600 1
|
# generated using pymatgen
data_La2Cd(SeO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09289400
_cell_length_b 4.09289400
_cell_length_c 18.90263700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Cd(SeO)2
_chemical_formula_sum 'La4 Cd2 Se4 O4'
_cell_volume 316.65284093
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.81203000 1.0
La La1 1 0.00000000 0.50000000 0.31203000 1.0
La La2 1 0.50000000 0.00000000 0.68797000 1.0
La La3 1 0.50000000 0.00000000 0.18797000 1.0
Cd Cd4 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Se Se6 1 0.50000000 0.00000000 0.90690200 1.0
Se Se7 1 0.50000000 0.00000000 0.40690200 1.0
Se Se8 1 0.00000000 0.50000000 0.09309800 1.0
Se Se9 1 0.00000000 0.50000000 0.59309800 1.0
O O10 1 0.50000000 0.50000000 0.24735100 1.0
O O11 1 0.00000000 0.00000000 0.74735100 1.0
O O12 1 0.50000000 0.50000000 0.75264900 1.0
O O13 1 0.00000000 0.00000000 0.25264900 1.0
|
[
[
2.046447,
2.046447,
2.405870929449
],
[
2.046447,
2.046447,
11.857189429448999
],
[
0,
0,
18.869425066791
],
[
0,
0,
9.418106566791
],
[
-1.2530873840873519e-16,
2.046447,
5.958999606339
],
[
2.046447,
0,
15.410318106339
],
[
0,
0,
4.199201906913
],
[
0,
0,
13.650520406913
],
[
2.046447,
2.046447,
7.7160564233999995
],
[
2.046447,
2.046447,
17.1673749234
],
[
-1.2530873840873519e-16,
2.046447,
10.634585770926
],
[
2.046447,
0,
1.1832672709260001
],
[
-1.2530873840873519e-16,
2.046447,
1.1943820214820002
],
[
2.046447,
0,
10.645700521481999
]
] |
[
[
4.092894,
0,
2.5061747681747037e-16
],
[
-2.5061747681747037e-16,
4.092894,
2.5061747681747037e-16
],
[
0,
0,
18.902637
]
] |
[
57,
57,
57,
57,
48,
48,
34,
34,
34,
34,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.735376
| 1.9843
| 0.002973
| 137
| 137
|
[
"Cd",
"La",
"O",
"Se"
] |
mp-20888
|
mp-20888
|
TmGeRu
|
# generated using pymatgen
data_TmGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37992500
_cell_length_b 6.96032500
_cell_length_c 7.25011400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGeRu
_chemical_formula_sum 'Tm4 Ge4 Ru4'
_cell_volume 221.02481107
_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 0.98951500 0.80756200 1
Tm Tm1 1 0.75000000 0.01048500 0.19243800 1
Tm Tm2 1 0.25000000 0.48951500 0.69243800 1
Tm Tm3 1 0.75000000 0.51048500 0.30756200 1
Ge Ge4 1 0.25000000 0.29447000 0.10749700 1
Ge Ge5 1 0.75000000 0.70553000 0.89250300 1
Ge Ge6 1 0.25000000 0.79447000 0.39250300 1
Ge Ge7 1 0.75000000 0.20553000 0.60749700 1
Ru Ru8 1 0.75000000 0.84344500 0.56220900 1
Ru Ru9 1 0.25000000 0.15655500 0.43779100 1
Ru Ru10 1 0.75000000 0.34344500 0.93779100 1
Ru Ru11 1 0.25000000 0.65655500 0.06220900 1
|
# generated using pymatgen
data_TmGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37992500
_cell_length_b 6.96032500
_cell_length_c 7.25011400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGeRu
_chemical_formula_sum 'Tm4 Ge4 Ru4'
_cell_volume 221.02481107
_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 0.98951500 0.19243800 1.0
Tm Tm1 1 0.75000000 0.01048500 0.80756200 1.0
Tm Tm2 1 0.25000000 0.48951500 0.30756200 1.0
Tm Tm3 1 0.75000000 0.51048500 0.69243800 1.0
Ge Ge4 1 0.25000000 0.29447000 0.89250300 1.0
Ge Ge5 1 0.75000000 0.70553000 0.10749700 1.0
Ge Ge6 1 0.25000000 0.79447000 0.60749700 1.0
Ge Ge7 1 0.75000000 0.20553000 0.39250300 1.0
Ru Ru8 1 0.75000000 0.84344500 0.43779100 1.0
Ru Ru9 1 0.25000000 0.15655500 0.56220900 1.0
Ru Ru10 1 0.75000000 0.34344500 0.06220900 1.0
Ru Ru11 1 0.25000000 0.65655500 0.93779100 1.0
|
[
[
1.0949812499999996,
6.887345992375001,
5.854916562068
],
[
3.28494375,
0.072979007625,
1.3951974379320002
],
[
1.0949812499999998,
3.4071834923749997,
5.020254437932
],
[
3.28494375,
3.553141507625,
2.2298595620680004
],
[
1.0949812499999998,
2.04960690275,
0.7793655046580001
],
[
3.2849437499999996,
4.91071809725,
6.470748495342001
],
[
1.0949812499999996,
5.52976940275,
2.8456914953420003
],
[
3.28494375,
1.43055559725,
4.404422504658
],
[
3.2849437499999996,
5.870651319625,
4.076079341826
],
[
1.09498125,
1.089673680375,
3.174034658174
],
[
3.28494375,
2.390488819625,
6.799091658174
],
[
1.0949812499999998,
4.569836180375,
0.4510223418260004
]
] |
[
[
4.379925,
0,
2.6819305658777354e-16
],
[
-4.2619698661376507e-16,
6.960325,
4.2619698661376507e-16
],
[
0,
0,
7.250114
]
] |
[
69,
69,
69,
69,
32,
32,
32,
32,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.73717
| 0
| 0
| 62
| 62
|
[
"Ge",
"Ru",
"Tm"
] |
mp-1018941
|
mp-1018941
|
PrTeCl
|
# generated using pymatgen
data_PrTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51051400
_cell_length_b 4.51051400
_cell_length_c 8.29360900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTeCl
_chemical_formula_sum 'Pr2 Te2 Cl2'
_cell_volume 168.73129011
_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 0.00000000 0.50000000 0.76003800 1
Pr Pr1 1 0.50000000 0.00000000 0.23996200 1
Te Te2 1 0.00000000 0.50000000 0.36501700 1
Te Te3 1 0.50000000 0.00000000 0.63498300 1
Cl Cl4 1 0.00000000 0.00000000 0.00000000 1
Cl Cl5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PrTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51051400
_cell_length_b 4.51051400
_cell_length_c 8.29360900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTeCl
_chemical_formula_sum 'Pr2 Te2 Cl2'
_cell_volume 168.73129011
_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 0.00000000 0.50000000 0.76003800 1.0
Pr Pr1 1 0.50000000 0.00000000 0.23996200 1.0
Te Te2 1 0.00000000 0.50000000 0.36501700 1.0
Te Te3 1 0.50000000 0.00000000 0.63498300 1.0
Cl Cl4 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.380946633152331e-16,
2.255257,
6.303457997142
],
[
2.255257,
0,
1.9901510028580003
],
[
-1.380946633152331e-16,
2.255257,
3.027308276353
],
[
2.255257,
0,
5.266300723646999
],
[
0,
0,
0
],
[
2.255257,
2.255257,
2.761893266304662e-16
]
] |
[
[
4.510514,
0,
2.761893266304662e-16
],
[
-2.761893266304662e-16,
4.510514,
2.761893266304662e-16
],
[
0,
0,
8.293609
]
] |
[
59,
59,
52,
52,
17,
17
] |
[
1,
1,
1
] | -2.181237
| 0.421
| 0
| 129
| 129
|
[
"Pr",
"Te",
"Cl"
] |
mp-1183135
|
mp-1183135
|
Al2TcPd
|
# generated using pymatgen
data_Al2TcPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30711327
_cell_length_b 4.30711327
_cell_length_c 4.30711327
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2TcPd
_chemical_formula_sum 'Al2 Tc1 Pd1'
_cell_volume 56.49940593
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.75000000 0.75000000 0.75000000 1
Al Al1 1 0.25000000 0.25000000 0.25000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Al2TcPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09117800
_cell_length_b 6.09117800
_cell_length_c 6.09117800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2TcPd
_chemical_formula_sum 'Al8 Tc4 Pd4'
_cell_volume 225.99762382
_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
Al Al0 1 0.75000000 0.25000000 0.25000000 1.0
Al Al1 1 0.75000000 0.25000000 0.75000000 1.0
Al Al2 1 0.75000000 0.75000000 0.75000000 1.0
Al Al3 1 0.75000000 0.75000000 0.25000000 1.0
Al Al4 1 0.25000000 0.25000000 0.75000000 1.0
Al Al5 1 0.25000000 0.25000000 0.25000000 1.0
Al Al6 1 0.25000000 0.75000000 0.25000000 1.0
Al Al7 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc8 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc9 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc10 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc11 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.2433565029323548,
0.8791858146558604,
2.1535566349999997
],
[
3.730069508797064,
2.6375574439675793,
6.460669905
],
[
0,
0,
0
],
[
2.4867130058647087,
1.7583716293117202,
4.307113269999999
]
] |
[
[
3.7300695087970643,
0,
2.1535566349999997
],
[
1.2433565029323541,
3.5167432586234386,
2.1535566349999997
],
[
0,
0,
4.30711327
]
] |
[
13,
13,
43,
46
] |
[
1,
1,
1
] | -0.644155
| 0
| 0.012148
| 225
| 225
|
[
"Al",
"Pd",
"Tc"
] |
mp-1227418
|
mp-1227418
|
Bi3SbPt2
|
# generated using pymatgen
data_Bi3SbPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76659000
_cell_length_b 6.76498200
_cell_length_c 6.76829224
_cell_angle_alpha 88.90489301
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3SbPt2
_chemical_formula_sum 'Bi6 Sb2 Pt4'
_cell_volume 309.76780503
_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
Bi Bi0 1 0.12848600 0.12091300 0.62971900 1
Bi Bi1 1 0.62848600 0.87908700 0.37028100 1
Bi Bi2 1 0.12518600 0.87403400 0.12527900 1
Bi Bi3 1 0.62518600 0.12596600 0.87472100 1
Bi Bi4 1 0.87140600 0.38029200 0.37080400 1
Bi Bi5 1 0.37140600 0.61970800 0.62919600 1
Sb Sb6 1 0.87235000 0.62292800 0.87336800 1
Sb Sb7 1 0.37235000 0.37707200 0.12663200 1
Pt Pt8 1 0.49606600 0.25277600 0.48986400 1
Pt Pt9 1 0.99606600 0.74722400 0.51013600 1
Pt Pt10 1 0.50650600 0.73721700 0.00047900 1
Pt Pt11 1 0.00650600 0.26278300 0.99952100 1
|
# generated using pymatgen
data_Bi3SbPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76498200
_cell_length_b 6.76659000
_cell_length_c 6.76829224
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.09510699
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3SbPt2
_chemical_formula_sum 'Bi6 Sb2 Pt4'
_cell_volume 309.76780491
_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
Bi Bi0 1 0.12091300 0.87151400 0.37028100 1.0
Bi Bi1 1 0.87908700 0.37151400 0.62971900 1.0
Bi Bi2 1 0.87403400 0.87481400 0.87472100 1.0
Bi Bi3 1 0.12596600 0.37481400 0.12527900 1.0
Bi Bi4 1 0.38029200 0.12859400 0.62919600 1.0
Bi Bi5 1 0.61970800 0.62859400 0.37080400 1.0
Sb Sb6 1 0.62292800 0.12765000 0.12663200 1.0
Sb Sb7 1 0.37707200 0.62765000 0.87336800 1.0
Pt Pt8 1 0.25277600 0.50393400 0.51013600 1.0
Pt Pt9 1 0.74722400 0.00393400 0.48986400 1.0
Pt Pt10 1 0.73721700 0.49349400 0.99952100 1.0
Pt Pt11 1 0.26278300 0.99349400 0.00047900 1.0
|
[
[
0.817824863865098,
0.8694120827399999,
2.4905368464929434
],
[
5.945921498106716,
4.25270708274,
4.148462658842492
],
[
5.911744287739673,
0.8470823357399999,
5.807361110415233
],
[
0.8520020742321414,
4.23037733574,
0.831638394920204
],
[
2.5721986314869856,
5.89644712554,
4.209413411587985
],
[
4.19154773048483,
2.51315212554,
2.4295860937474534
],
[
4.213326993770378,
5.902834786500001,
0.7765423183165526
],
[
2.550419368201436,
2.5195397865,
5.862457187018884
],
[
1.7097127503937872,
3.3566752349400004,
3.42006742984707
],
[
5.054033611578027,
6.73997023494,
3.218932075488366
],
[
4.986348801733775,
3.42731843454,
6.669733426045834
],
[
1.7773975602380392,
0.044023434539999996,
-0.030733920710397322
]
] |
[
[
6.763746361971815,
0,
-0.129292734664564
],
[
-4.1433413923212444e-16,
6.76659,
4.1433413923212444e-16
],
[
0,
0,
6.76829224
]
] |
[
83,
83,
83,
83,
83,
83,
51,
51,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.322517
| 0
| 0.008746
| 4
| 4
|
[
"Bi",
"Pt",
"Sb"
] |
mp-1112094
|
mp-1112094
|
K2NdAgCl6
|
# generated using pymatgen
data_K2NdAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71362847
_cell_length_b 7.71362847
_cell_length_c 7.71362847
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NdAgCl6
_chemical_formula_sum 'K2 Nd1 Ag1 Cl6'
_cell_volume 324.53471068
_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 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74951600 0.25048400 0.25048400 1
Cl Cl5 1 0.25048400 0.25048400 0.74951600 1
Cl Cl6 1 0.25048400 0.74951600 0.74951600 1
Cl Cl7 1 0.25048400 0.74951600 0.25048400 1
Cl Cl8 1 0.74951600 0.25048400 0.74951600 1
Cl Cl9 1 0.74951600 0.74951600 0.25048400 1
|
# generated using pymatgen
data_K2NdAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.90871800
_cell_length_b 10.90871800
_cell_length_c 10.90871800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NdAgCl6
_chemical_formula_sum 'K8 Nd4 Ag4 Cl24'
_cell_volume 1298.13884178
_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 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Nd Nd8 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd9 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd10 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25048400 0.00000000 1.0
Cl Cl17 1 0.75048400 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74951600 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75048400 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24951600 1.0
Cl Cl21 1 0.74951600 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75048400 0.50000000 1.0
Cl Cl23 1 0.75048400 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24951600 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25048400 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74951600 1.0
Cl Cl27 1 0.74951600 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25048400 0.50000000 1.0
Cl Cl29 1 0.25048400 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74951600 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25048400 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74951600 1.0
Cl Cl33 1 0.24951600 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75048400 0.00000000 1.0
Cl Cl35 1 0.25048400 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24951600 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75048400 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24951600 1.0
Cl Cl39 1 0.24951600 0.50000000 0.00000000 1.0
|
[
[
2.2267327367916305,
1.5745378180754417,
3.8568142349999976
],
[
6.680198210374891,
4.723613454226325,
11.570442704999998
],
[
4.453465473583261,
3.1490756361508843,
7.71362847
],
[
0,
0,
0
],
[
3.342254582476659,
4.720565149010532,
5.78895474867948
],
[
2.2310436913700586,
1.577586123291236,
7.71362847
],
[
5.564676364689861,
1.577586123291236,
9.63830219132052
],
[
3.342254582476659,
4.720565149010532,
9.63830219132052
],
[
5.564676364689861,
1.577586123291236,
5.78895474867948
],
[
6.675887255796462,
4.720565149010532,
7.713628469999998
]
] |
[
[
6.6801982103748925,
0,
3.8568142349999994
],
[
2.226732736791629,
6.298151272301767,
3.856814234999999
],
[
0,
0,
7.71362847
]
] |
[
19,
19,
60,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.115101
| 3.529
| 0.071191
| 225
| 225
|
[
"Ag",
"Cl",
"K",
"Nd"
] |
mp-1224770
|
mp-1224770
|
Fe3NiAs4
|
# generated using pymatgen
data_Fe3NiAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46857500
_cell_length_b 5.26278500
_cell_length_c 5.92296010
_cell_angle_alpha 89.77639638
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3NiAs4
_chemical_formula_sum 'Fe3 Ni1 As4'
_cell_volume 108.11904920
_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 0.99962100 0.20010100 1
Fe Fe1 1 0.00000000 0.49666800 0.70660300 1
Fe Fe2 1 0.00000000 0.99721800 0.79927200 1
Ni Ni3 1 0.50000000 0.50283600 0.29932600 1
As As4 1 0.50000000 0.70746500 0.90817400 1
As As5 1 0.50000000 0.19596100 0.58690800 1
As As6 1 0.00000000 0.29170200 0.07940400 1
As As7 1 0.00000000 0.80852800 0.42021100 1
|
# generated using pymatgen
data_Fe3NiAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26278500
_cell_length_b 3.46857500
_cell_length_c 5.92296010
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.22360362
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3NiAs4
_chemical_formula_sum 'Fe3 Ni1 As4'
_cell_volume 108.11904912
_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 0.00037900 0.50000000 0.20010100 1.0
Fe Fe1 1 0.50333200 0.00000000 0.70660300 1.0
Fe Fe2 1 0.00278200 0.00000000 0.79927200 1.0
Ni Ni3 1 0.49716400 0.50000000 0.29932600 1.0
As As4 1 0.29253500 0.50000000 0.90817400 1.0
As As5 1 0.80403900 0.50000000 0.58690800 1.0
As As6 1 0.70829800 0.00000000 0.07940400 1.0
As As7 1 0.19147200 0.00000000 0.42021100 1.0
|
[
[
1.7342874999999998,
5.260750342464566,
1.2057210494852042
],
[
-1.6005135549011416e-16,
2.6138369953124143,
4.195382238264188
],
[
-3.2135368620313906e-16,
5.248103966415101,
4.754537621319378
],
[
1.7342874999999998,
2.646297605996185,
1.7832234996682428
],
[
1.7342874999999998,
3.723207836801842,
5.393608702716138
],
[
1.7342875,
1.0312927578149107,
3.4802574299155338
],
[
-9.400102382109837e-17,
1.535153219467777,
0.47629787291479886
],
[
-2.605482985650596e-16,
4.255076626933799,
2.50549901543019
]
] |
[
[
3.468575,
0,
2.1238896356762653e-16
],
[
-3.2225018622120645e-16,
5.262744922790303,
0.02053859464247353
],
[
0,
0,
5.9229601
]
] |
[
26,
26,
26,
28,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.238422
| 0
| 0
| 6
| 6
|
[
"As",
"Fe",
"Ni"
] |
mp-1521186
|
mp-1521186
|
BaEuNbInO6
|
# generated using pymatgen
data_BaEuNbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87018138
_cell_length_b 5.87018138
_cell_length_c 5.87018138
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuNbInO6
_chemical_formula_sum 'Ba1 Eu1 Nb1 In1 O6'
_cell_volume 143.03409206
_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 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 -0.00000000 -0.00000000 0.00000000 1
O O4 1 0.74075951 0.25924049 0.25924049 1
O O5 1 0.25924049 0.74075951 0.74075951 1
O O6 1 0.74075951 0.25924049 0.74075951 1
O O7 1 0.25924049 0.74075951 0.25924049 1
O O8 1 0.74075951 0.74075951 0.25924049 1
O O9 1 0.25924049 0.25924049 0.74075951 1
|
# generated using pymatgen
data_BaEuNbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30169012
_cell_length_b 8.30169012
_cell_length_c 8.30169012
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuNbInO6
_chemical_formula_sum 'Ba4 Eu4 Nb4 In4 O24'
_cell_volume 572.13636848
_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 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Nb Nb8 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb9 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb10 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb11 1 0.50000000 0.50000000 0.50000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.25924049 1.0
O O17 1 0.00000000 0.00000000 0.74075951 1.0
O O18 1 0.00000000 0.75924049 0.50000000 1.0
O O19 1 0.00000000 0.24075951 0.50000000 1.0
O O20 1 0.74075951 0.00000000 0.00000000 1.0
O O21 1 0.75924049 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.75924049 1.0
O O23 1 0.00000000 0.50000000 0.24075951 1.0
O O24 1 0.00000000 0.25924049 0.00000000 1.0
O O25 1 0.00000000 0.74075951 0.00000000 1.0
O O26 1 0.74075951 0.50000000 0.50000000 1.0
O O27 1 0.75924049 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.75924049 1.0
O O29 1 0.50000000 0.00000000 0.24075951 1.0
O O30 1 0.50000000 0.75924049 0.00000000 1.0
O O31 1 0.50000000 0.24075951 0.00000000 1.0
O O32 1 0.24075951 0.00000000 0.50000000 1.0
O O33 1 0.25924049 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.25924049 1.0
O O35 1 0.50000000 0.50000000 0.74075951 1.0
O O36 1 0.50000000 0.25924049 0.50000000 1.0
O O37 1 0.50000000 0.74075951 0.50000000 1.0
O O38 1 0.24075951 0.50000000 0.00000000 1.0
O O39 1 0.25924049 0.50000000 0.50000000 1.0
|
[
[
1.6945753999674646,
1.1982457565489022,
2.935090690000002
],
[
5.083726199902392,
3.594737269646701,
8.80527207
],
[
3.389150799934927,
2.3964915130978017,
5.870181379999999
],
[
0,
0,
0
],
[
2.5731805140264856,
3.550447757922971,
4.456879387340076
],
[
4.205121085843369,
1.242535268272632,
7.283483372659924
],
[
4.205121085843369,
1.242535268272632,
4.456879387340076
],
[
2.5731805140264856,
3.550447757922971,
7.283483372659924
],
[
5.021091371751809,
3.5504477579229707,
5.87018138
],
[
1.7572102281180448,
1.2425352682726314,
5.870181379999999
]
] |
[
[
5.083726199902393,
0,
2.9350906900000004
],
[
1.694575399967463,
4.7929830261956,
2.93509069
],
[
0,
0,
5.870181379999999
]
] |
[
56,
63,
41,
49,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.910666
| 0.681
| 0.063054
| 216
| 216
|
[
"Ba",
"Eu",
"In",
"Nb",
"O"
] |
mp-1247360
|
mp-1247360
|
Ca3InN3
|
# generated using pymatgen
data_Ca3InN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47654605
_cell_length_b 7.48022173
_cell_length_c 5.08845000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99699227
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3InN3
_chemical_formula_sum 'Ca6 In2 N6'
_cell_volume 246.45906063
_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 0.93375700 0.66062600 0.25000000 1
Ca Ca1 1 0.72694500 0.06624400 0.25000000 1
Ca Ca2 1 0.33932000 0.27313800 0.25000000 1
Ca Ca3 1 0.06624300 0.33937400 0.75000000 1
Ca Ca4 1 0.27305500 0.93375600 0.75000000 1
Ca Ca5 1 0.66068000 0.72686200 0.75000000 1
In In6 1 0.66663900 0.33339700 0.75000000 1
In In7 1 0.33336100 0.66660300 0.25000000 1
N N8 1 0.93326100 0.63308600 0.75000000 1
N N9 1 0.69977400 0.06666100 0.75000000 1
N N10 1 0.36683500 0.30013300 0.75000000 1
N N11 1 0.06673900 0.36691400 0.25000000 1
N N12 1 0.30022600 0.93333900 0.25000000 1
N N13 1 0.63316500 0.69986700 0.25000000 1
|
# generated using pymatgen
data_Ca3InN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47838389
_cell_length_b 7.47838389
_cell_length_c 5.08845000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3InN3
_chemical_formula_sum 'Ca6 In2 N6'
_cell_volume 246.45160648
_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 0.93369333 0.66056233 0.25000000 1.0
Ca Ca1 1 0.72686900 0.06630667 0.25000000 1.0
Ca Ca2 1 0.33943767 0.27313100 0.25000000 1.0
Ca Ca3 1 0.06630667 0.33943767 0.75000000 1.0
Ca Ca4 1 0.27313100 0.93369333 0.75000000 1.0
Ca Ca5 1 0.66056233 0.72686900 0.75000000 1.0
In In6 1 0.66666667 0.33333333 0.75000000 1.0
In In7 1 0.33333333 0.66666667 0.25000000 1.0
N N8 1 0.93319733 0.63302233 0.75000000 1.0
N N9 1 0.69982500 0.06680267 0.75000000 1.0
N N10 1 0.36697767 0.30017500 0.75000000 1.0
N N11 1 0.06680267 0.36697767 0.25000000 1.0
N N12 1 0.30017500 0.93319733 0.25000000 1.0
N N13 1 0.63302233 0.69982500 0.25000000 1.0
|
[
[
3.8163374999999995,
4.707473533318519,
2.225284982007709
],
[
3.8163375,
2.197426307053184,
-0.7720941532824713
],
[
3.8163374999999995,
6.047752098296161,
-1.4457276741685985
],
[
1.2721125,
1.7688977706145403,
1.517752803475704
],
[
1.2721124999999998,
4.2789449968798765,
4.515131938765884
],
[
1.2721125,
0.42861920563689787,
5.1887654596520125
],
[
1.2721124999999998,
4.317993198261723,
0.002688648454219187
],
[
3.8163375,
2.1587904346443527,
3.7405874437682036
],
[
1.2721124999999998,
4.532326547774952,
2.1203488207623695
],
[
1.2721124999999998,
2.376096438586088,
-0.8720356514910615
],
[
1.2721124999999995,
6.044384385218115,
-1.2418969479387791
],
[
3.8163375,
1.944044756158106,
1.622688964721044
],
[
3.8163374999999995,
4.100274865346971,
4.615073436974476
],
[
3.8163375,
0.4319869187149431,
4.984934733422193
]
] |
[
[
5.08845,
0,
-8.18285169674708e-16
],
[
-3.9656336937256953e-16,
6.476371303933059,
-3.7356867603377837
],
[
0,
0,
7.478724545821199
]
] |
[
20,
20,
20,
20,
20,
20,
49,
49,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.714316
| 0.5342
| 0.045245
| 176
| 176
|
[
"Ca",
"In",
"N"
] |
mp-1190098
|
mp-1190098
|
CaHfS3
|
# generated using pymatgen
data_CaHfS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56026900
_cell_length_b 7.01785300
_cell_length_c 9.59823200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHfS3
_chemical_formula_sum 'Ca4 Hf4 S12'
_cell_volume 441.89303647
_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 0.47189700 0.58932100 0.25000000 1
Ca Ca1 1 0.02810300 0.08932100 0.25000000 1
Ca Ca2 1 0.52810300 0.41067900 0.75000000 1
Ca Ca3 1 0.97189700 0.91067900 0.75000000 1
Hf Hf4 1 0.00000000 0.50000000 0.00000000 1
Hf Hf5 1 0.50000000 0.00000000 0.50000000 1
Hf Hf6 1 0.00000000 0.50000000 0.50000000 1
Hf Hf7 1 0.50000000 0.00000000 0.00000000 1
S S8 1 0.88021000 0.46728700 0.25000000 1
S S9 1 0.61979000 0.96728700 0.25000000 1
S S10 1 0.11979000 0.53271300 0.75000000 1
S S11 1 0.38021000 0.03271300 0.75000000 1
S S12 1 0.68341200 0.69040400 0.93880400 1
S S13 1 0.81658800 0.19040400 0.56119600 1
S S14 1 0.31658800 0.30959600 0.43880400 1
S S15 1 0.18341200 0.80959600 0.06119600 1
S S16 1 0.31658800 0.30959600 0.06119600 1
S S17 1 0.18341200 0.80959600 0.43880400 1
S S18 1 0.68341200 0.69040400 0.56119600 1
S S19 1 0.81658800 0.19040400 0.93880400 1
|
# generated using pymatgen
data_CaHfS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56026900
_cell_length_b 7.01785300
_cell_length_c 9.59823200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHfS3
_chemical_formula_sum 'Ca4 Hf4 S12'
_cell_volume 441.89303647
_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 0.47189700 0.58932100 0.25000000 1.0
Ca Ca1 1 0.02810300 0.08932100 0.25000000 1.0
Ca Ca2 1 0.52810300 0.41067900 0.75000000 1.0
Ca Ca3 1 0.97189700 0.91067900 0.75000000 1.0
Hf Hf4 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf5 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf6 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf7 1 0.50000000 0.00000000 0.00000000 1.0
S S8 1 0.88021000 0.46728700 0.25000000 1.0
S S9 1 0.61979000 0.96728700 0.25000000 1.0
S S10 1 0.11979000 0.53271300 0.75000000 1.0
S S11 1 0.38021000 0.03271300 0.75000000 1.0
S S12 1 0.68341200 0.69040400 0.93880400 1.0
S S13 1 0.81658800 0.19040400 0.56119600 1.0
S S14 1 0.31658800 0.30959600 0.43880400 1.0
S S15 1 0.18341200 0.80959600 0.06119600 1.0
S S16 1 0.31658800 0.30959600 0.06119600 1.0
S S17 1 0.18341200 0.80959600 0.43880400 1.0
S S18 1 0.68341200 0.69040400 0.56119600 1.0
S S19 1 0.81658800 0.19040400 0.93880400 1.0
|
[
[
3.0957712602929996,
4.135768147813,
2.3995580000000003
],
[
0.18436323970699997,
0.626841647813,
2.399558
],
[
3.464497739707,
2.882084852187,
7.198674
],
[
6.375905760293,
6.391011352187,
7.1986740000000005
],
[
-2.1485978033341625e-16,
3.5089265,
2.1485978033341625e-16
],
[
3.2801345,
0,
4.799116
],
[
-2.1485978033341625e-16,
3.5089265,
4.799116
],
[
3.2801345,
0,
2.0085031080989018e-16
],
[
5.77441437649,
3.279351474811,
2.3995580000000003
],
[
4.06598912351,
6.788277974811,
2.3995580000000003
],
[
0.7858546235099997,
3.7385015251889997,
7.198674
],
[
2.49427987649,
0.22957502518899997,
7.198674
],
[
4.483366557828,
4.845153782612,
9.010858594527999
],
[
5.357036942172,
1.3362272826119999,
5.386489405472
],
[
2.076902442172,
2.1726992173879998,
4.211742594528
],
[
1.2032320578279996,
5.681625717388,
0.5873734054720003
],
[
2.076902442172,
2.1726992173879998,
0.5873734054720002
],
[
1.2032320578279996,
5.681625717388,
4.211742594528
],
[
4.483366557828,
4.845153782612,
5.386489405472001
],
[
5.357036942172,
1.3362272826119999,
9.010858594527999
]
] |
[
[
6.560269,
0,
4.0170062161978036e-16
],
[
-4.297195606668325e-16,
7.017853,
4.297195606668325e-16
],
[
0,
0,
9.598232
]
] |
[
20,
20,
20,
20,
72,
72,
72,
72,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.070246
| 1.5238
| 0.037139
| 62
| 62
|
[
"Ca",
"Hf",
"S"
] |
mp-1335
|
mp-1335
|
VFe
|
# generated using pymatgen
data_VFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88468300
_cell_length_b 2.88468300
_cell_length_c 2.88468300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFe
_chemical_formula_sum 'V1 Fe1'
_cell_volume 24.00458961
_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 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_VFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88468300
_cell_length_b 2.88468300
_cell_length_c 2.88468300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFe
_chemical_formula_sum 'V1 Fe1'
_cell_volume 24.00458961
_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 0.50000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.4423415,
1.4423415,
1.4423415000000002
],
[
0,
0,
0
]
] |
[
[
2.884683,
0,
1.766358901252392e-16
],
[
-1.766358901252392e-16,
2.884683,
1.766358901252392e-16
],
[
0,
0,
2.884683
]
] |
[
23,
26
] |
[
1,
1,
1
] | -0.127018
| 0
| 0.02271
| 221
| 221
|
[
"V",
"Fe"
] |
mp-504097
|
mp-504097
|
CoO2
|
# generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59911544
_cell_length_b 5.63831307
_cell_length_c 5.67758295
_cell_angle_alpha 59.89037589
_cell_angle_beta 119.54650780
_cell_angle_gamma 90.00477060
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co4 O8'
_cell_volume 127.39900992
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000100 0.50000000 1
Co Co1 1 0.50000000 0.00000100 0.49999900 1
Co Co2 1 0.50000000 0.00000100 0.99999900 1
Co Co3 1 0.49999900 0.50000000 0.00000000 1
O O4 1 0.26218800 0.76763600 0.96927400 1
O O5 1 0.73781000 0.23236600 0.03072500 1
O O6 1 0.29279300 0.23236500 0.03065500 1
O O7 1 0.70720600 0.76763600 0.96934300 1
O O8 1 0.26658500 0.20594300 0.53312500 1
O O9 1 0.73416000 0.24197200 0.46825100 1
O O10 1 0.73341500 0.79405900 0.46687300 1
O O11 1 0.26584000 0.75802900 0.53174900 1
|
# generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98780927
_cell_length_b 7.98780927
_cell_length_c 7.98780927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co16 O32'
_cell_volume 509.66294545
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.87500000 0.12500000 0.37500000 1.0
Co Co1 1 0.12500000 0.87500000 0.37500000 1.0
Co Co2 1 0.62500000 0.62500000 0.62500000 1.0
Co Co3 1 0.37500000 0.87500000 0.12500000 1.0
Co Co4 1 0.87500000 0.62500000 0.87500000 1.0
Co Co5 1 0.12500000 0.37500000 0.87500000 1.0
Co Co6 1 0.62500000 0.12500000 0.12500000 1.0
Co Co7 1 0.37500000 0.37500000 0.62500000 1.0
Co Co8 1 0.37500000 0.12500000 0.87500000 1.0
Co Co9 1 0.62500000 0.87500000 0.87500000 1.0
Co Co10 1 0.12500000 0.62500000 0.12500000 1.0
Co Co11 1 0.87500000 0.87500000 0.62500000 1.0
Co Co12 1 0.37500000 0.62500000 0.37500000 1.0
Co Co13 1 0.62500000 0.37500000 0.37500000 1.0
Co Co14 1 0.12500000 0.12500000 0.62500000 1.0
Co Co15 1 0.87500000 0.37500000 0.12500000 1.0
O O16 1 0.88930483 0.11069517 0.61069517 1.0
O O17 1 0.36069517 0.63930483 0.13930483 1.0
O O18 1 0.13930483 0.86069517 0.13930483 1.0
O O19 1 0.11069517 0.88930483 0.61069517 1.0
O O20 1 0.11069517 0.11069517 0.38930483 1.0
O O21 1 0.36069517 0.86069517 0.36069517 1.0
O O22 1 0.13930483 0.63930483 0.36069517 1.0
O O23 1 0.88930483 0.88930483 0.38930483 1.0
O O24 1 0.88930483 0.61069517 0.11069517 1.0
O O25 1 0.36069517 0.13930483 0.63930483 1.0
O O26 1 0.13930483 0.36069517 0.63930483 1.0
O O27 1 0.11069517 0.38930483 0.11069517 1.0
O O28 1 0.11069517 0.61069517 0.88930483 1.0
O O29 1 0.36069517 0.36069517 0.86069517 1.0
O O30 1 0.13930483 0.13930483 0.86069517 1.0
O O31 1 0.88930483 0.38930483 0.88930483 1.0
O O32 1 0.38930483 0.11069517 0.11069517 1.0
O O33 1 0.86069517 0.63930483 0.63930483 1.0
O O34 1 0.63930483 0.86069517 0.63930483 1.0
O O35 1 0.61069517 0.88930483 0.11069517 1.0
O O36 1 0.61069517 0.11069517 0.88930483 1.0
O O37 1 0.86069517 0.86069517 0.86069517 1.0
O O38 1 0.63930483 0.63930483 0.86069517 1.0
O O39 1 0.38930483 0.88930483 0.88930483 1.0
O O40 1 0.38930483 0.61069517 0.61069517 1.0
O O41 1 0.86069517 0.13930483 0.13930483 1.0
O O42 1 0.63930483 0.36069517 0.13930483 1.0
O O43 1 0.61069517 0.38930483 0.61069517 1.0
O O44 1 0.61069517 0.61069517 0.38930483 1.0
O O45 1 0.86069517 0.36069517 0.36069517 1.0
O O46 1 0.63930483 0.13930483 0.36069517 1.0
O O47 1 0.38930483 0.38930483 0.38930483 1.0
|
[
[
-0.794778296414917,
2.31882209773848,
1.4318326145749605
],
[
1.636828557873676,
2.3188174601035594,
0.04445119257058304
],
[
0.8420518510121731,
4.637634920207118,
1.476286592147621
],
[
1.6368236946631467,
2.318817460103559,
2.8687960539192248
],
[
0.1037176361941533,
3.417519549049828,
2.695307853820959
],
[
3.1699281635787258,
1.2201200087922106,
-2.6063970554947598
],
[
1.0058296616777898,
1.2197907367128762,
-1.371780639660756
],
[
2.2678241804124477,
3.4178395458593216,
1.4606885845611157
],
[
0.12167091662542076,
3.4275275652076345,
0.2134341861739287
],
[
2.441437248161364,
3.2937549859342603,
-1.3700914918968579
],
[
3.1519861991219322,
1.2101073549994825,
-0.12453180103276225
],
[
0.8322182780325752,
1.3438845719077779,
1.4590023893817
]
] |
[
[
4.863210529470359,
0,
-2.7747571166671565
],
[
-1.5895534137230065,
4.637634920207119,
-2.7850020766832237
],
[
0,
0,
5.648672875837298
]
] |
[
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.023197
| 0
| 0.057602
| 227
| 227
|
[
"Co",
"O"
] |
mvc-5618
|
mvc-5618
|
Ca2TiIrO6
|
# generated using pymatgen
data_Ca2TiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57839200
_cell_length_b 5.40240800
_cell_length_c 9.43069203
_cell_angle_alpha 54.93144572
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TiIrO6
_chemical_formula_sum 'Ca4 Ti2 Ir2 O12'
_cell_volume 232.61631793
_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 0.94556700 0.23592100 0.74997800 1
Ca Ca1 1 0.44556700 0.76407900 0.75002200 1
Ca Ca2 1 0.55443300 0.23592100 0.24997800 1
Ca Ca3 1 0.05443300 0.76407900 0.25002200 1
Ti Ti4 1 0.50000000 0.00000000 0.00000000 1
Ti Ti5 1 0.00000000 0.00000000 0.50000000 1
Ir Ir6 1 0.50000000 0.50000000 0.50000000 1
Ir Ir7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.47637900 0.66583600 0.24756800 1
O O9 1 0.21010200 0.84607200 0.95372900 1
O O10 1 0.20274400 0.25091500 0.54429600 1
O O11 1 0.70274400 0.74908500 0.95570400 1
O O12 1 0.71010200 0.15392800 0.54627100 1
O O13 1 0.97637900 0.33416400 0.25243200 1
O O14 1 0.02362100 0.66583600 0.74756800 1
O O15 1 0.28989800 0.84607200 0.45372900 1
O O16 1 0.29725600 0.25091500 0.04429600 1
O O17 1 0.78989800 0.15392800 0.04627100 1
O O18 1 0.79725600 0.74908500 0.45570400 1
O O19 1 0.52362100 0.33416400 0.75243200 1
|
# generated using pymatgen
data_Ca2TiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40240800
_cell_length_b 5.57839200
_cell_length_c 9.43069203
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.06855428
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TiIrO6
_chemical_formula_sum 'Ca4 Ti2 Ir2 O12'
_cell_volume 232.61631804
_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 0.76407900 0.05443300 0.74997800 1.0
Ca Ca1 1 0.23592100 0.55443300 0.75002200 1.0
Ca Ca2 1 0.76407900 0.44556700 0.24997800 1.0
Ca Ca3 1 0.23592100 0.94556700 0.25002200 1.0
Ti Ti4 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir6 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.33416400 0.52362100 0.24756800 1.0
O O9 1 0.15392800 0.78989800 0.95372900 1.0
O O10 1 0.74908500 0.79725600 0.54429600 1.0
O O11 1 0.25091500 0.29725600 0.95570400 1.0
O O12 1 0.84607200 0.28989800 0.54627100 1.0
O O13 1 0.66583600 0.02362100 0.25243200 1.0
O O14 1 0.33416400 0.97637900 0.74756800 1.0
O O15 1 0.15392800 0.71010200 0.45372900 1.0
O O16 1 0.74908500 0.70274400 0.04429600 1.0
O O17 1 0.84607200 0.21010200 0.04627100 1.0
O O18 1 0.25091500 0.20274400 0.45570400 1.0
O O19 1 0.66583600 0.47637900 0.75243200 1.0
|
[
[
5.326217124392035,
5.2747433882640005,
1.9187693107161932
],
[
2.777377347849089,
2.4855473882640005,
1.9237309842226857
],
[
2.6250189669783266,
3.0928446117359996,
5.783742344976739
],
[
0.07617919043538095,
0.303648611736,
5.788704018483232
],
[
-1.7078899767973004e-16,
2.789196,
7.718709698860258
],
[
2.701198157413708,
0,
3.853736664599712
],
[
-1.7078899767973004e-16,
2.789196,
3.859354849430129
],
[
2.7011981574137076,
5.578392,
-0.005618184830416587
],
[
4.934570403548622,
2.6574288025680004,
5.797540831139138
],
[
4.320841974995283,
1.1720313159840001,
0.3481655567848581
],
[
4.296044975910225,
1.130985507648,
3.5085115998550536
],
[
3.807549496330899,
3.920181507648,
0.33398869508382484
],
[
3.7827524972458417,
3.961227315984,
3.4943347381540204
],
[
3.1690240686925026,
5.446624802568,
5.763669162659999
],
[
2.2333722461349135,
0.131767197432,
1.9438041665394252
],
[
1.6196438175815742,
1.6171646840159999,
4.2131385910454044
],
[
1.5948468184965163,
1.658210492352,
7.3734846341155995
],
[
1.081554339832134,
4.406360684016,
7.359307772414566
],
[
1.1063513389171922,
4.447406492352,
4.19896172934437
],
[
0.4678259112787954,
2.920963197432,
1.909932498060287
]
] |
[
[
5.402396314827416,
0,
-0.011236369660833865
],
[
-3.415779953594601e-16,
5.578392,
3.415779953594601e-16
],
[
0,
0,
7.718709698860258
]
] |
[
20,
20,
20,
20,
22,
22,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.811913
| 0
| 0.017106
| 14
| 14
|
[
"Ca",
"Ir",
"O",
"Ti"
] |
mp-1038788
|
mp-1038788
|
CeMg
|
# generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10245300
_cell_length_b 5.13422400
_cell_length_c 6.26285100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg
_chemical_formula_sum 'Ce2 Mg2'
_cell_volume 99.75900365
_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 0.50000000 0.00000000 0.56135800 1
Ce Ce1 1 0.00000000 0.50000000 0.43864200 1
Mg Mg2 1 0.00000000 0.00000000 0.07933800 1
Mg Mg3 1 0.50000000 0.50000000 0.92066200 1
|
# generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10245300
_cell_length_b 5.13422400
_cell_length_c 6.26285100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg
_chemical_formula_sum 'Ce2 Mg2'
_cell_volume 99.75900365
_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 0.50000000 0.00000000 0.56135800 1.0
Ce Ce1 1 0.00000000 0.50000000 0.43864200 1.0
Mg Mg2 1 0.00000000 0.00000000 0.07933800 1.0
Mg Mg3 1 0.50000000 0.50000000 0.92066200 1.0
|
[
[
1.5512265,
0,
3.5157015116580004
],
[
-1.57190274692638e-16,
2.567112,
2.747149488342
],
[
0,
0,
0.49688207263800005
],
[
1.5512264999999998,
2.567112,
5.7659689273620005
]
] |
[
[
3.102453,
0,
1.8997045679775518e-16
],
[
-3.14380549385276e-16,
5.134224,
3.14380549385276e-16
],
[
0,
0,
6.262851
]
] |
[
58,
58,
12,
12
] |
[
1,
1,
1
] | 0.021225
| 0
| 0.04003
| 59
| 59
|
[
"Ce",
"Mg"
] |
mp-1113556
|
mp-1113556
|
Rb2YAgBr6
|
# generated using pymatgen
data_Rb2YAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00727153
_cell_length_b 8.00727153
_cell_length_c 8.00727153
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2YAgBr6
_chemical_formula_sum 'Rb2 Y1 Ag1 Br6'
_cell_volume 363.02678566
_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.74682500 0.25317500 0.25317500 1
Br Br5 1 0.25317500 0.25317500 0.74682500 1
Br Br6 1 0.25317500 0.74682500 0.74682500 1
Br Br7 1 0.25317500 0.74682500 0.25317500 1
Br Br8 1 0.74682500 0.25317500 0.74682500 1
Br Br9 1 0.74682500 0.74682500 0.25317500 1
|
# generated using pymatgen
data_Rb2YAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.32399200
_cell_length_b 11.32399200
_cell_length_c 11.32399200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2YAgBr6
_chemical_formula_sum 'Rb8 Y4 Ag4 Br24'
_cell_volume 1452.10714084
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Y Y8 1 0.00000000 0.50000000 0.00000000 1.0
Y Y9 1 0.00000000 0.00000000 0.50000000 1.0
Y Y10 1 0.50000000 0.50000000 0.50000000 1.0
Y Y11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.25317500 0.00000000 1.0
Br Br17 1 0.75317500 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.74682500 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.75317500 1.0
Br Br20 1 0.00000000 0.50000000 0.24682500 1.0
Br Br21 1 0.74682500 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.75317500 0.50000000 1.0
Br Br23 1 0.75317500 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.24682500 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.25317500 1.0
Br Br26 1 0.00000000 0.00000000 0.74682500 1.0
Br Br27 1 0.74682500 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.25317500 0.50000000 1.0
Br Br29 1 0.25317500 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.74682500 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.25317500 1.0
Br Br32 1 0.50000000 0.50000000 0.74682500 1.0
Br Br33 1 0.24682500 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.75317500 0.00000000 1.0
Br Br35 1 0.25317500 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.24682500 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.75317500 1.0
Br Br38 1 0.50000000 0.00000000 0.24682500 1.0
Br Br39 1 0.24682500 0.50000000 0.00000000 1.0
|
[
[
2.311500186659963,
1.6344774567012308,
4.003635764999999
],
[
6.934500559979889,
4.90343237010369,
12.010907295
],
[
4.623000373319926,
3.268954913402461,
8.00727153
],
[
0,
0,
0
],
[
3.481928306175234,
4.882674506403585,
6.030876734607751
],
[
2.340856239030544,
1.655235320401336,
8.00727153
],
[
5.764072440464616,
1.655235320401336,
9.98366632539225
],
[
3.481928306175234,
4.8826745064035855,
9.98366632539225
],
[
5.764072440464616,
1.6552353204013353,
6.03087673460775
],
[
6.905144507609306,
4.882674506403584,
8.00727153
]
] |
[
[
6.93450055997989,
0,
4.003635765000001
],
[
2.3115001866599614,
6.5379098268049205,
4.003635765
],
[
0,
0,
8.007271529999999
]
] |
[
37,
37,
39,
47,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.86457
| 3.3533
| 0.008997
| 225
| 225
|
[
"Ag",
"Br",
"Rb",
"Y"
] |
mp-1217409
|
mp-1217409
|
TcIr
|
# generated using pymatgen
data_TcIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75960522
_cell_length_b 2.75960522
_cell_length_c 4.38392600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998130
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcIr
_chemical_formula_sum 'Tc1 Ir1'
_cell_volume 28.91264633
_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
Tc Tc0 1 0.66666700 0.33333300 0.00000000 1
Ir Ir1 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TcIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75960522
_cell_length_b 2.75960522
_cell_length_c 4.38392600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcIr
_chemical_formula_sum 'Tc1 Ir1'
_cell_volume 28.91264088
_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
Tc Tc0 1 0.66666667 0.33333333 0.00000000 1.0
Ir Ir1 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.405553451412143e-17,
1.5932586665123276,
3.7322897557281916e-16
],
[
0,
0,
2.191963
]
] |
[
[
2.7596060000034845,
0,
7.817327567601246e-16
],
[
-1.3798030000017425,
2.3898879997684914,
1.6897708497916637e-16
],
[
0,
0,
4.383926
]
] |
[
43,
77
] |
[
1,
1,
1
] | -0.21851
| 0
| 0
| 187
| 187
|
[
"Ir",
"Tc"
] |
mp-1079837
|
mp-1079837
|
Gd(BOs)2
|
# generated using pymatgen
data_Gd(BOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60673814
_cell_length_b 5.60673814
_cell_length_c 5.97628463
_cell_angle_alpha 109.50732410
_cell_angle_beta 109.50732410
_cell_angle_gamma 106.74580929
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(BOs)2
_chemical_formula_sum 'Gd2 B4 Os4'
_cell_volume 149.08115776
_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
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Gd Gd1 1 0.25000000 0.75000000 0.50000000 1
B B2 1 0.68868300 0.31131700 0.00000000 1
B B3 1 0.31131700 0.68868300 0.00000000 1
B B4 1 0.93955900 0.06044100 0.50000000 1
B B5 1 0.56044100 0.43955900 0.50000000 1
Os Os6 1 0.36203300 0.36203300 0.72406700 1
Os Os7 1 0.63796700 0.63796700 0.27593300 1
Os Os8 1 0.88776900 0.38776900 0.77553900 1
Os Os9 1 0.61223100 0.11223100 0.22446100 1
|
# generated using pymatgen
data_Gd(BOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69001000
_cell_length_b 8.99921199
_cell_length_c 9.90493201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(BOs)2
_chemical_formula_sum 'Gd8 B16 Os16'
_cell_volume 596.32463084
_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
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.75000000 0.75000000 0.25000000 1.0
Gd Gd2 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd3 1 0.75000000 0.25000000 0.75000000 1.0
Gd Gd4 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd5 1 0.25000000 0.75000000 0.75000000 1.0
Gd Gd6 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd7 1 0.25000000 0.25000000 0.25000000 1.0
B B8 1 0.50000000 0.81131700 0.00000000 1.0
B B9 1 0.50000000 0.18868300 0.00000000 1.0
B B10 1 0.75000000 0.06131700 0.25000000 1.0
B B11 1 0.75000000 0.43868300 0.25000000 1.0
B B12 1 0.50000000 0.31131700 0.50000000 1.0
B B13 1 0.50000000 0.68868300 0.50000000 1.0
B B14 1 0.75000000 0.56131700 0.75000000 1.0
B B15 1 0.75000000 0.93868300 0.75000000 1.0
B B16 1 0.00000000 0.81131700 0.50000000 1.0
B B17 1 0.00000000 0.18868300 0.50000000 1.0
B B18 1 0.25000000 0.06131700 0.75000000 1.0
B B19 1 0.25000000 0.43868300 0.75000000 1.0
B B20 1 0.00000000 0.31131700 0.00000000 1.0
B B21 1 0.00000000 0.68868300 0.00000000 1.0
B B22 1 0.25000000 0.56131700 0.25000000 1.0
B B23 1 0.25000000 0.93868300 0.25000000 1.0
Os Os24 1 0.00000000 0.00000000 0.36203350 1.0
Os Os25 1 0.50000000 0.00000000 0.13796650 1.0
Os Os26 1 0.75000000 0.25000000 0.38796650 1.0
Os Os27 1 0.75000000 0.25000000 0.11203350 1.0
Os Os28 1 0.00000000 0.50000000 0.86203350 1.0
Os Os29 1 0.50000000 0.50000000 0.63796650 1.0
Os Os30 1 0.75000000 0.75000000 0.88796650 1.0
Os Os31 1 0.75000000 0.75000000 0.61203350 1.0
Os Os32 1 0.50000000 0.00000000 0.86203350 1.0
Os Os33 1 0.00000000 0.00000000 0.63796650 1.0
Os Os34 1 0.25000000 0.25000000 0.88796650 1.0
Os Os35 1 0.25000000 0.25000000 0.61203350 1.0
Os Os36 1 0.50000000 0.50000000 0.36203350 1.0
Os Os37 1 0.00000000 0.50000000 0.13796650 1.0
Os Os38 1 0.25000000 0.75000000 0.38796650 1.0
Os Os39 1 0.25000000 0.75000000 0.11203350 1.0
|
[
[
0,
0,
0
],
[
-0.4615907887352325,
3.5401004514184384,
1.1158990838104523
],
[
0.008219697780688201,
3.250675998912272,
4.1040413968385625
],
[
2.8995957281567146,
1.4694579363123124,
-1.8722432292176576
],
[
1.9170062927346507,
2.074777352433384,
1.115899083810452
],
[
4.821806136610619,
0.2852896151789091,
1.115899083810452
],
[
1.8550873760235815,
3.011284966119487,
-0.7398009022205736
],
[
1.0527280499138216,
1.7088489691050972,
2.9715990698414783
],
[
2.9687964834412393,
0.5297406315502553,
-0.014922506389819052
],
[
3.770015945904031,
1.830326336062037,
2.2467206740107235
]
] |
[
[
5.284904716376569,
0,
-1.8722432292176576
],
[
-2.3770892904391663,
4.720133935224585,
-1.8722432292176576
],
[
0,
0,
5.97628462605622
]
] |
[
64,
64,
5,
5,
5,
5,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.46592
| 0
| 0
| 70
| 70
|
[
"B",
"Gd",
"Os"
] |
mp-754706
|
mp-754706
|
Li3TiV4O8
|
# generated using pymatgen
data_Li3TiV4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04265341
_cell_length_b 6.04265341
_cell_length_c 6.08503342
_cell_angle_alpha 60.21765251
_cell_angle_beta 60.21765251
_cell_angle_gamma 60.42808332
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3TiV4O8
_chemical_formula_sum 'Li3 Ti1 V4 O8'
_cell_volume 158.13168526
_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 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1
V V4 1 0.00000000 0.00000000 0.00000000 1
V V5 1 0.00000000 0.50000000 0.00000000 1
V V6 1 0.50000000 0.00000000 0.00000000 1
V V7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.73366000 0.73366000 0.77384100 1
O O9 1 0.73481000 0.25883100 0.76579700 1
O O10 1 0.25883100 0.73481000 0.76579700 1
O O11 1 0.26634000 0.26634000 0.22615900 1
O O12 1 0.24991200 0.24991200 0.76204300 1
O O13 1 0.26519000 0.74116900 0.23420300 1
O O14 1 0.74116900 0.26519000 0.23420300 1
O O15 1 0.75008800 0.75008800 0.23795700 1
|
# generated using pymatgen
data_Li3TiV4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44353601
_cell_length_b 6.08171001
_cell_length_c 6.08503342
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.08500354
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3TiV4O8
_chemical_formula_sum 'Li6 Ti2 V8 O16'
_cell_volume 316.26337122
_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 0.75000000 0.75000000 0.50000000 1.0
Li Li1 1 0.75000000 0.25000000 0.50000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.25000000 0.25000000 0.50000000 1.0
Li Li4 1 0.25000000 0.75000000 0.50000000 1.0
Li Li5 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti7 1 0.50000000 0.00000000 0.00000000 1.0
V V8 1 0.00000000 0.00000000 0.00000000 1.0
V V9 1 0.25000000 0.75000000 0.00000000 1.0
V V10 1 0.75000000 0.75000000 0.00000000 1.0
V V11 1 0.50000000 0.00000000 0.50000000 1.0
V V12 1 0.50000000 0.50000000 0.00000000 1.0
V V13 1 0.75000000 0.25000000 0.00000000 1.0
V V14 1 0.25000000 0.25000000 0.00000000 1.0
V V15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.76634000 0.50000000 0.77384100 1.0
O O17 1 0.00317950 0.26201050 0.76579700 1.0
O O18 1 0.00317950 0.73798950 0.76579700 1.0
O O19 1 0.73366000 0.00000000 0.22615900 1.0
O O20 1 0.25008800 0.50000000 0.76204300 1.0
O O21 1 0.49682050 0.23798950 0.23420300 1.0
O O22 1 0.49682050 0.76201050 0.23420300 1.0
O O23 1 0.24991200 0.00000000 0.23795700 1.0
O O24 1 0.26634000 0.00000000 0.77384100 1.0
O O25 1 0.50317950 0.76201050 0.76579700 1.0
O O26 1 0.50317950 0.23798950 0.76579700 1.0
O O27 1 0.23366000 0.50000000 0.22615900 1.0
O O28 1 0.75008800 0.00000000 0.76204300 1.0
O O29 1 0.99682050 0.73798950 0.23420300 1.0
O O30 1 0.99682050 0.26201050 0.23420300 1.0
O O31 1 0.74991200 0.50000000 0.23795700 1.0
|
[
[
0.8936396169971983,
2.477532114763506,
1.5220636979393873
],
[
-5.0064847613764655e-18,
7.173442145442361e-18,
3.0419459307056003
],
[
2.6227574556717594,
0,
1.5420931422412272
],
[
0.8936396169971982,
2.4775321147635054,
4.564009628644987
],
[
0,
0,
0
],
[
2.622757455671759,
7.173442145442361e-18,
-1.499852788464372
],
[
3.5163970726689575,
2.477532114763506,
3.0641568401806145
],
[
3.516397072668957,
2.4775321147635054,
0.022210909475015247
],
[
1.741037572716581,
1.319731806892224,
3.1749420975386844
],
[
-0.7879029780396459,
1.3140334830282678,
4.574526170175701
],
[
0.06280440447777245,
3.6725399999343056,
3.1276621196360437
],
[
0.04624166127781427,
3.635332422634787,
-0.13081470165990997
],
[
-2.531270951986337,
3.716734217797457,
4.5702780339382345
],
[
2.5751822120340413,
3.6410307464987435,
-1.5303987742969258
],
[
1.7244748295166223,
1.2825242295927062,
-0.08353472375726878
],
[
4.318550185980733,
1.2383300117295541,
-1.5261506380594585
]
] |
[
[
5.245514911343519,
0,
-2.9997055769287444
],
[
-3.4582356773491223,
4.955064229527012,
-0.04005888860367954
],
[
0,
0,
6.083891861411199
]
] |
[
3,
3,
3,
22,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.482734
| 0
| 0.058612
| 12
| 12
|
[
"Li",
"O",
"Ti",
"V"
] |
mp-807
|
mp-807
|
NpTe
|
# generated using pymatgen
data_NpTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39836540
_cell_length_b 4.39836540
_cell_length_c 4.39836540
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpTe
_chemical_formula_sum 'Np1 Te1'
_cell_volume 60.16707796
_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
Np Np0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NpTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22022800
_cell_length_b 6.22022800
_cell_length_c 6.22022800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpTe
_chemical_formula_sum 'Np4 Te4'
_cell_volume 240.66831195
_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
Np Np0 1 0.00000000 0.00000000 0.00000000 1.0
Np Np1 1 0.00000000 0.50000000 0.50000000 1.0
Np Np2 1 0.50000000 0.00000000 0.50000000 1.0
Np Np3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.50000000 1.0
Te Te6 1 0.50000000 0.50000000 0.50000000 1.0
Te Te7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.539397447684337,
1.795625155385405,
4.398365399999999
]
] |
[
[
3.8090961715265044,
0,
2.1991826999999997
],
[
1.269698723842169,
3.59125031077081,
2.1991826999999997
],
[
0,
0,
4.3983654
]
] |
[
93,
52
] |
[
1,
1,
1
] | -0.790944
| 0
| 0.044479
| 225
| 225
|
[
"Np",
"Te"
] |
mp-6884
|
mp-6884
|
Cs2LiCo(CN)6
|
# generated using pymatgen
data_Cs2LiCo(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50106510
_cell_length_b 7.50106510
_cell_length_c 7.50106510
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiCo(CN)6
_chemical_formula_sum 'Cs2 Li1 Co1 C6 N6'
_cell_volume 298.43778392
_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 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.17681900 0.82318100 0.17681900 1
C C5 1 0.82318100 0.17681900 0.82318100 1
C C6 1 0.82318100 0.82318100 0.17681900 1
C C7 1 0.17681900 0.17681900 0.82318100 1
C C8 1 0.17681900 0.82318100 0.82318100 1
C C9 1 0.82318100 0.17681900 0.17681900 1
N N10 1 0.28760100 0.71239900 0.28760100 1
N N11 1 0.71239900 0.71239900 0.28760100 1
N N12 1 0.71239900 0.28760100 0.71239900 1
N N13 1 0.28760100 0.28760100 0.71239900 1
N N14 1 0.28760100 0.71239900 0.71239900 1
N N15 1 0.71239900 0.28760100 0.28760100 1
|
# generated using pymatgen
data_Cs2LiCo(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60810800
_cell_length_b 10.60810800
_cell_length_c 10.60810800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiCo(CN)6
_chemical_formula_sum 'Cs8 Li4 Co4 C24 N24'
_cell_volume 1193.75113457
_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 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Co Co12 1 0.00000000 0.00000000 0.00000000 1.0
Co Co13 1 0.00000000 0.50000000 0.50000000 1.0
Co Co14 1 0.50000000 0.00000000 0.50000000 1.0
Co Co15 1 0.50000000 0.50000000 0.00000000 1.0
C C16 1 0.00000000 0.50000000 0.67681900 1.0
C C17 1 0.00000000 0.50000000 0.32318100 1.0
C C18 1 0.82318100 0.00000000 0.00000000 1.0
C C19 1 0.67681900 0.50000000 0.00000000 1.0
C C20 1 0.00000000 0.82318100 0.00000000 1.0
C C21 1 0.00000000 0.17681900 0.00000000 1.0
C C22 1 0.00000000 0.00000000 0.17681900 1.0
C C23 1 0.00000000 0.00000000 0.82318100 1.0
C C24 1 0.82318100 0.50000000 0.50000000 1.0
C C25 1 0.67681900 0.00000000 0.50000000 1.0
C C26 1 0.00000000 0.32318100 0.50000000 1.0
C C27 1 0.00000000 0.67681900 0.50000000 1.0
C C28 1 0.50000000 0.50000000 0.17681900 1.0
C C29 1 0.50000000 0.50000000 0.82318100 1.0
C C30 1 0.32318100 0.00000000 0.50000000 1.0
C C31 1 0.17681900 0.50000000 0.50000000 1.0
C C32 1 0.50000000 0.82318100 0.50000000 1.0
C C33 1 0.50000000 0.17681900 0.50000000 1.0
C C34 1 0.50000000 0.00000000 0.67681900 1.0
C C35 1 0.50000000 0.00000000 0.32318100 1.0
C C36 1 0.32318100 0.50000000 0.00000000 1.0
C C37 1 0.17681900 0.00000000 0.00000000 1.0
C C38 1 0.50000000 0.32318100 0.00000000 1.0
C C39 1 0.50000000 0.67681900 0.00000000 1.0
N N40 1 0.00000000 0.50000000 0.78760100 1.0
N N41 1 0.71239900 0.00000000 0.00000000 1.0
N N42 1 0.00000000 0.50000000 0.21239900 1.0
N N43 1 0.78760100 0.50000000 0.00000000 1.0
N N44 1 0.00000000 0.71239900 0.00000000 1.0
N N45 1 0.00000000 0.28760100 0.00000000 1.0
N N46 1 0.00000000 0.00000000 0.28760100 1.0
N N47 1 0.71239900 0.50000000 0.50000000 1.0
N N48 1 0.00000000 0.00000000 0.71239900 1.0
N N49 1 0.78760100 0.00000000 0.50000000 1.0
N N50 1 0.00000000 0.21239900 0.50000000 1.0
N N51 1 0.00000000 0.78760100 0.50000000 1.0
N N52 1 0.50000000 0.50000000 0.28760100 1.0
N N53 1 0.21239900 0.00000000 0.50000000 1.0
N N54 1 0.50000000 0.50000000 0.71239900 1.0
N N55 1 0.28760100 0.50000000 0.50000000 1.0
N N56 1 0.50000000 0.71239900 0.50000000 1.0
N N57 1 0.50000000 0.28760100 0.50000000 1.0
N N58 1 0.50000000 0.00000000 0.78760100 1.0
N N59 1 0.21239900 0.50000000 0.00000000 1.0
N N60 1 0.50000000 0.00000000 0.21239900 1.0
N N61 1 0.28760100 0.00000000 0.00000000 1.0
N N62 1 0.50000000 0.21239900 0.00000000 1.0
N N63 1 0.50000000 0.78760100 0.00000000 1.0
|
[
[
6.4961129320408615,
4.5934455055997185,
11.25159765
],
[
2.1653709773469534,
1.5311485018665723,
3.75053255
],
[
4.330741954693908,
3.062297003733146,
7.5010651
],
[
0,
0,
0
],
[
2.931128439033976,
5.041649419660109,
9.925266820083102
],
[
5.730355470353839,
1.0829445878061819,
5.0768633799169
],
[
7.129968986013773,
5.041649419660109,
7.501065100000001
],
[
1.5315149233740442,
1.0829445878061812,
7.5010651
],
[
5.730355470353839,
1.0829445878061819,
9.9252668200831
],
[
2.931128439033976,
5.041649419660109,
5.076863379916902
],
[
3.4108966942588763,
4.363154646324979,
9.094283826174902
],
[
6.17043247556397,
4.363154646324979,
7.501065100000001
],
[
5.25058721512894,
1.7614393611413108,
5.907846373825101
],
[
2.4910514338238445,
1.7614393611413122,
7.5010651
],
[
5.25058721512894,
1.7614393611413115,
9.0942838261749
],
[
3.410896694258876,
4.363154646324977,
5.907846373825101
]
] |
[
[
6.4961129320408615,
0,
3.7505325499999995
],
[
2.165370977346954,
6.124594007466292,
3.750532550000001
],
[
0,
0,
7.501065100000001
]
] |
[
55,
55,
3,
27,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.306772
| 4.3022
| 0.028435
| 225
| 225
|
[
"C",
"Co",
"Cs",
"Li",
"N"
] |
mp-1079815
|
mp-1079815
|
PrSi2Rh
|
# generated using pymatgen
data_PrSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69763706
_cell_length_b 8.69763706
_cell_length_c 4.22261000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.36550172
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSi2Rh
_chemical_formula_sum 'Pr2 Si4 Rh2'
_cell_volume 153.08013725
_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 0.89403500 0.10596500 0.75000000 1
Pr Pr1 1 0.10596500 0.89403500 0.25000000 1
Si Si2 1 0.54001200 0.45998800 0.75000000 1
Si Si3 1 0.45998800 0.54001200 0.25000000 1
Si Si4 1 0.24975500 0.75024500 0.75000000 1
Si Si5 1 0.75024500 0.24975500 0.25000000 1
Rh Rh6 1 0.68063800 0.31936200 0.75000000 1
Rh Rh7 1 0.31936200 0.68063800 0.25000000 1
|
# generated using pymatgen
data_PrSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30169000
_cell_length_b 16.85500000
_cell_length_c 4.22261000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSi2Rh
_chemical_formula_sum 'Pr4 Si8 Rh4'
_cell_volume 306.16027432
_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
Pr Pr0 1 0.00000000 0.10596500 0.25000000 1.0
Pr Pr1 1 0.50000000 0.39403500 0.75000000 1.0
Pr Pr2 1 0.50000000 0.60596500 0.25000000 1.0
Pr Pr3 1 0.00000000 0.89403500 0.75000000 1.0
Si Si4 1 0.00000000 0.45998800 0.25000000 1.0
Si Si5 1 0.50000000 0.04001200 0.75000000 1.0
Si Si6 1 0.50000000 0.25024500 0.25000000 1.0
Si Si7 1 0.00000000 0.24975500 0.75000000 1.0
Si Si8 1 0.50000000 0.95998800 0.25000000 1.0
Si Si9 1 0.00000000 0.54001200 0.75000000 1.0
Si Si10 1 0.00000000 0.75024500 0.25000000 1.0
Si Si11 1 0.50000000 0.74975500 0.75000000 1.0
Rh Rh12 1 0.00000000 0.31936200 0.25000000 1.0
Rh Rh13 1 0.50000000 0.18063800 0.75000000 1.0
Rh Rh14 1 0.50000000 0.81936200 0.25000000 1.0
Rh Rh15 1 0.00000000 0.68063800 0.75000000 1.0
|
[
[
1.0556525,
0.4416711500379102,
1.7305680406243855
],
[
3.166957500000001,
3.726414067136722,
5.903300968590782
],
[
1.0556525000000003,
1.9172691828777242,
7.512296813766145
],
[
3.166957500000001,
2.250816034296907,
0.12157219544902072
],
[
1.0556525000000005,
3.1270850937591814,
3.5549937108983323
],
[
3.1669575000000005,
1.04100012341545,
4.078875298316834
],
[
1.0556525000000003,
1.3311280311273253,
5.215662441276694
],
[
3.166957500000001,
2.8369571860473073,
2.4182065679384723
]
] |
[
[
4.22261,
0,
2.585602910273803e-16
],
[
6.702792243520887e-16,
4.168085217174632,
-1.0637680507848337
],
[
0,
0,
8.69763706
]
] |
[
59,
59,
14,
14,
14,
14,
45,
45
] |
[
1,
1,
1
] | -0.879337
| 0
| 0.000082
| 63
| 63
|
[
"Pr",
"Rh",
"Si"
] |
mp-1226987
|
mp-1226987
|
Ce2Ga5Au3
|
# generated using pymatgen
data_Ce2Ga5Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35074700
_cell_length_b 4.35074700
_cell_length_c 10.99173000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ga5Au3
_chemical_formula_sum 'Ce2 Ga5 Au3'
_cell_volume 208.06245121
_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 0.00000000 0.25176600 1
Ce Ce1 1 0.00000000 0.50000000 0.74823400 1
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
Ga Ga4 1 0.50000000 0.00000000 0.87084400 1
Ga Ga5 1 0.00000000 0.50000000 0.12915600 1
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1
Au Au7 1 0.50000000 0.00000000 0.64731200 1
Au Au8 1 0.00000000 0.50000000 0.35268800 1
Au Au9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ce2Ga5Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35074700
_cell_length_b 4.35074700
_cell_length_c 10.99173000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ga5Au3
_chemical_formula_sum 'Ce2 Ga5 Au3'
_cell_volume 208.06245121
_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 0.00000000 0.25176600 1.0
Ce Ce1 1 0.00000000 0.50000000 0.74823400 1.0
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.50000000 0.00000000 0.87084400 1.0
Ga Ga5 1 0.00000000 0.50000000 0.12915600 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Au Au7 1 0.50000000 0.00000000 0.64731200 1.0
Au Au8 1 0.00000000 0.50000000 0.35268800 1.0
Au Au9 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.1753735,
0,
2.7673438951800002
],
[
-1.3320320968624873e-16,
2.1753735,
8.22438610482
],
[
2.1753735,
2.1753735,
2.6640641937249746e-16
],
[
0,
0,
0
],
[
2.1753735,
0,
9.57208212012
],
[
-1.3320320968624873e-16,
2.1753735,
1.41964787988
],
[
2.1753735,
2.1753735,
5.495865
],
[
2.1753735,
0,
7.11507872976
],
[
-1.3320320968624873e-16,
2.1753735,
3.8766512702400004
],
[
0,
0,
5.495865
]
] |
[
[
4.350747,
0,
2.6640641937249746e-16
],
[
-2.6640641937249746e-16,
4.350747,
2.6640641937249746e-16
],
[
0,
0,
10.99173
]
] |
[
58,
58,
31,
31,
31,
31,
31,
79,
79,
79
] |
[
1,
1,
1
] | -0.469838
| 0
| 0.079391
| 115
| 115
|
[
"Au",
"Ce",
"Ga"
] |
mp-14624
|
mp-14624
|
K5P2Au
|
# generated using pymatgen
data_K5P2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70624241
_cell_length_b 5.70624241
_cell_length_c 18.90472400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000470
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5P2Au
_chemical_formula_sum 'K10 P4 Au2'
_cell_volume 533.09104363
_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 0.00000000 0.00000000 0.85604100 1
K K1 1 0.00000000 0.00000000 0.64395900 1
K K2 1 0.33333300 0.66666700 0.75000000 1
K K3 1 0.00000000 0.00000000 0.35604100 1
K K4 1 0.33333300 0.66666700 0.54798700 1
K K5 1 0.66666700 0.33333300 0.25000000 1
K K6 1 0.66666700 0.33333300 0.45201300 1
K K7 1 0.66666700 0.33333300 0.04798700 1
K K8 1 0.33333300 0.66666700 0.95201300 1
K K9 1 0.00000000 0.00000000 0.14395900 1
P P10 1 0.33333300 0.66666700 0.12239600 1
P P11 1 0.66666700 0.33333300 0.62239600 1
P P12 1 0.66666700 0.33333300 0.87760400 1
P P13 1 0.33333300 0.66666700 0.37760400 1
Au Au14 1 0.66666700 0.33333300 0.75000000 1
Au Au15 1 0.33333300 0.66666700 0.25000000 1
|
# generated using pymatgen
data_K5P2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70624241
_cell_length_b 5.70624241
_cell_length_c 18.90472400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5P2Au
_chemical_formula_sum 'K10 P4 Au2'
_cell_volume 533.09106977
_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 0.00000000 0.00000000 0.85604100 1.0
K K1 1 0.00000000 0.00000000 0.64395900 1.0
K K2 1 0.33333333 0.66666667 0.75000000 1.0
K K3 1 0.00000000 0.00000000 0.35604100 1.0
K K4 1 0.33333333 0.66666667 0.54798700 1.0
K K5 1 0.66666667 0.33333333 0.25000000 1.0
K K6 1 0.66666667 0.33333333 0.45201300 1.0
K K7 1 0.66666667 0.33333333 0.04798700 1.0
K K8 1 0.33333333 0.66666667 0.95201300 1.0
K K9 1 0.00000000 0.00000000 0.14395900 1.0
P P10 1 0.33333333 0.66666667 0.12239600 1.0
P P11 1 0.66666667 0.33333333 0.62239600 1.0
P P12 1 0.66666667 0.33333333 0.87760400 1.0
P P13 1 0.33333333 0.66666667 0.37760400 1.0
Au Au14 1 0.66666667 0.33333333 0.75000000 1.0
Au Au15 1 0.33333333 0.66666667 0.25000000 1.0
|
[
[
0,
0,
2.7215051623159994
],
[
0,
0,
6.7308568376840014
],
[
2.85312100231291,
1.6472503347445262,
4.726181000000001
],
[
0,
0,
12.173867162316
],
[
2.85312100231291,
1.6472503347445262,
8.545181009412001
],
[
-8.446935010158395e-16,
3.2945006694890533,
14.178543000000001
],
[
-8.446935010158395e-16,
3.2945006694890533,
10.359542990588002
],
[
-8.446935010158395e-16,
3.2945006694890533,
17.997543009412002
],
[
2.85312100231291,
1.6472503347445262,
0.9071809905880013
],
[
0,
0,
16.183218837684002
],
[
2.85312100231291,
1.6472503347445262,
16.590861401296003
],
[
-8.446935010158395e-16,
3.2945006694890533,
7.138499401296002
],
[
-8.446935010158395e-16,
3.2945006694890533,
2.313862598704
],
[
2.85312100231291,
1.6472503347445262,
11.766224598704001
],
[
-8.446935010158395e-16,
3.2945006694890533,
4.726181000000001
],
[
2.85312100231291,
1.6472503347445262,
14.178543000000003
]
] |
[
[
5.706242004625821,
0,
1.6164468018300185e-15
],
[
-2.853121002312911,
4.941751004233578,
3.494065751282689e-16
],
[
0,
0,
18.904724
]
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
15,
15,
15,
15,
79,
79
] |
[
1,
1,
1
] | -0.372441
| 0.4815
| 0
| 194
| 194
|
[
"Au",
"K",
"P"
] |
mp-1080551
|
mp-1080551
|
UNiSb2
|
# generated using pymatgen
data_UNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34668300
_cell_length_b 4.34668300
_cell_length_c 9.10732300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNiSb2
_chemical_formula_sum 'U2 Ni2 Sb4'
_cell_volume 172.07060145
_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 0.00000000 0.50000000 0.73142700 1
U U1 1 0.50000000 0.00000000 0.26857300 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1
Sb Sb6 1 0.00000000 0.50000000 0.34134100 1
Sb Sb7 1 0.50000000 0.00000000 0.65865900 1
|
# generated using pymatgen
data_UNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34668300
_cell_length_b 4.34668300
_cell_length_c 9.10732300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNiSb2
_chemical_formula_sum 'U2 Ni2 Sb4'
_cell_volume 172.07060145
_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 0.00000000 0.50000000 0.73142700 1.0
U U1 1 0.50000000 0.00000000 0.26857300 1.0
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.34134100 1.0
Sb Sb7 1 0.50000000 0.00000000 0.65865900 1.0
|
[
[
-1.3307878557145536e-16,
2.1733415,
6.661341939921
],
[
2.1733415,
0,
2.445981060079
],
[
2.1733415,
2.1733415,
4.5536615
],
[
0,
0,
4.5536615
],
[
2.1733415,
2.1733415,
2.661575711429107e-16
],
[
0,
0,
0
],
[
-1.3307878557145536e-16,
2.1733415,
3.108702740143
],
[
2.1733415,
0,
5.998620259857
]
] |
[
[
4.346683,
0,
2.661575711429107e-16
],
[
-2.661575711429107e-16,
4.346683,
2.661575711429107e-16
],
[
0,
0,
9.107323
]
] |
[
92,
92,
28,
28,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.436923
| 0
| 0.031582
| 129
| 129
|
[
"Ni",
"Sb",
"U"
] |
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