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-866150
|
mp-866150
|
LiSm2Os
|
# generated using pymatgen
data_LiSm2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99748708
_cell_length_b 4.99748708
_cell_length_c 4.99748708
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSm2Os
_chemical_formula_sum 'Li1 Sm2 Os1'
_cell_volume 88.25514667
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Sm Sm1 1 0.25000000 0.25000000 0.25000000 1
Sm Sm2 1 0.75000000 0.75000000 0.75000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiSm2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06751401
_cell_length_b 7.06751401
_cell_length_c 7.06751401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSm2Os
_chemical_formula_sum 'Li4 Sm8 Os4'
_cell_volume 353.02058763
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm4 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm5 1 0.75000000 0.25000000 0.25000000 1.0
Sm Sm6 1 0.75000000 0.75000000 0.25000000 1.0
Sm Sm7 1 0.75000000 0.75000000 0.75000000 1.0
Sm Sm8 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm9 1 0.25000000 0.25000000 0.75000000 1.0
Sm Sm10 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm11 1 0.25000000 0.75000000 0.25000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.8853005109096768,
2.040215557025242,
4.997487079999999
],
[
4.327950766364515,
3.0603233355378636,
7.49623062
],
[
1.4426502554548382,
1.0201077785126205,
2.4987435399999995
],
[
0,
0,
0
]
] |
[
[
4.327950766364515,
0,
2.4987435400000004
],
[
1.4426502554548386,
4.080431114050485,
2.4987435400000004
],
[
0,
0,
4.99748708
]
] |
[
3,
62,
62,
76
] |
[
1,
1,
1
] | -0.138984
| 0
| 0
| 225
| 225
|
[
"Li",
"Sm",
"Os"
] |
mp-697139
|
mp-697139
|
PHN2
|
# generated using pymatgen
data_PHN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67225500
_cell_length_b 4.71372000
_cell_length_c 7.10841100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PHN2
_chemical_formula_sum 'P4 H4 N8'
_cell_volume 156.55352441
_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 0.98493700 0.76253300 0.38486200 1
P P1 1 0.51506300 0.23746700 0.88486200 1
P P2 1 0.48493700 0.73746700 0.61513800 1
P P3 1 0.01506300 0.26253300 0.11513800 1
H H4 1 0.64288600 0.55721700 0.19327200 1
H H5 1 0.85711400 0.44278300 0.69327200 1
H H6 1 0.14288600 0.94278300 0.80672800 1
H H7 1 0.35711400 0.05721700 0.30672800 1
N N8 1 0.84932100 0.52099300 0.23645600 1
N N9 1 0.65067900 0.47900700 0.73645600 1
N N10 1 0.34932100 0.97900700 0.76354400 1
N N11 1 0.15067900 0.02099300 0.26354400 1
N N12 1 0.72182100 0.90272000 0.49507900 1
N N13 1 0.77817900 0.09728000 0.99507900 1
N N14 1 0.22182100 0.59728000 0.50492100 1
N N15 1 0.27817900 0.40272000 0.00492100 1
|
# generated using pymatgen
data_PHN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67225500
_cell_length_b 4.71372000
_cell_length_c 7.10841100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PHN2
_chemical_formula_sum 'P4 H4 N8'
_cell_volume 156.55352441
_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 0.98493700 0.76253300 0.38486200 1.0
P P1 1 0.51506300 0.23746700 0.88486200 1.0
P P2 1 0.48493700 0.73746700 0.61513800 1.0
P P3 1 0.01506300 0.26253300 0.11513800 1.0
H H4 1 0.64288600 0.55721700 0.19327200 1.0
H H5 1 0.85711400 0.44278300 0.69327200 1.0
H H6 1 0.14288600 0.94278300 0.80672800 1.0
H H7 1 0.35711400 0.05721700 0.30672800 1.0
N N8 1 0.84932100 0.52099300 0.23645600 1.0
N N9 1 0.65067900 0.47900700 0.73645600 1.0
N N10 1 0.34932100 0.97900700 0.76354400 1.0
N N11 1 0.15067900 0.02099300 0.26354400 1.0
N N12 1 0.72182100 0.90272000 0.49507900 1.0
N N13 1 0.77817900 0.09728000 0.99507900 1.0
N N14 1 0.22182100 0.59728000 0.50492100 1.0
N N15 1 0.27817900 0.40272000 0.00492100 1.0
|
[
[
4.601876822935,
3.5943670527600005,
2.7357572742820007
],
[
2.406505677065,
1.1193529472400001,
6.289962774282
],
[
2.265749322935,
3.47621294724,
4.372653725718
],
[
0.07037817706499992,
1.23750705276,
0.8184482257180001
],
[
3.0037273279299996,
2.62656491724,
1.3738568107920004
],
[
4.00465517207,
2.0871550827600003,
4.928062310792001
],
[
0.6675998279299998,
4.444015082760001,
5.7345541892080005
],
[
1.66852767207,
0.26970491724,
2.1803486892080004
],
[
3.968244288855,
2.4558151239600003,
1.6808264314160004
],
[
3.040138211145,
2.2579048760400005,
5.2350319314160005
],
[
1.6321167888549997,
4.61476487604,
5.427584568584001
],
[
0.704010711145,
0.09895512396000002,
1.8733790685840002
],
[
3.372531776355,
4.2551693184,
3.5192250094690007
],
[
3.6358507236449995,
0.45855068160000007,
7.073430509469
],
[
1.0364042763549997,
2.8154106816000004,
3.589185990531
],
[
1.2997232236449998,
1.8983093184000002,
0.0349804905310002
]
] |
[
[
4.672255,
0,
2.8609310652751083e-16
],
[
-2.8863210550384313e-16,
4.71372,
2.8863210550384313e-16
],
[
0,
0,
7.108411
]
] |
[
15,
15,
15,
15,
1,
1,
1,
1,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.552301
| 4.9669
| 0
| 19
| 19
|
[
"H",
"N",
"P"
] |
mp-1207593
|
mp-1207593
|
Yb(Co2Ge)2
|
# generated using pymatgen
data_Yb(Co2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25171600
_cell_length_b 7.25171600
_cell_length_c 3.72967200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(Co2Ge)2
_chemical_formula_sum 'Yb2 Co8 Ge4'
_cell_volume 196.13369718
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.58309700 0.14448900 0.00000000 1
Co Co3 1 0.41690300 0.85551100 0.00000000 1
Co Co4 1 0.64448900 0.91690300 0.50000000 1
Co Co5 1 0.08309700 0.35551100 0.50000000 1
Co Co6 1 0.35551100 0.08309700 0.50000000 1
Co Co7 1 0.91690300 0.64448900 0.50000000 1
Co Co8 1 0.14448900 0.58309700 0.00000000 1
Co Co9 1 0.85551100 0.41690300 0.00000000 1
Ge Ge10 1 0.27867400 0.27867400 0.00000000 1
Ge Ge11 1 0.72132600 0.72132600 0.00000000 1
Ge Ge12 1 0.77867400 0.22132600 0.50000000 1
Ge Ge13 1 0.22132600 0.77867400 0.50000000 1
|
# generated using pymatgen
data_Yb(Co2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25171600
_cell_length_b 7.25171600
_cell_length_c 3.72967200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(Co2Ge)2
_chemical_formula_sum 'Yb2 Co8 Ge4'
_cell_volume 196.13369718
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.14448900 0.58309700 0.00000000 1.0
Co Co3 1 0.85551100 0.41690300 0.00000000 1.0
Co Co4 1 0.91690300 0.64448900 0.50000000 1.0
Co Co5 1 0.35551100 0.08309700 0.50000000 1.0
Co Co6 1 0.08309700 0.35551100 0.50000000 1.0
Co Co7 1 0.64448900 0.91690300 0.50000000 1.0
Co Co8 1 0.58309700 0.14448900 0.00000000 1.0
Co Co9 1 0.41690300 0.85551100 0.00000000 1.0
Ge Ge10 1 0.27867400 0.27867400 0.00000000 1.0
Ge Ge11 1 0.72132600 0.72132600 0.00000000 1.0
Ge Ge12 1 0.22132600 0.77867400 0.50000000 1.0
Ge Ge13 1 0.77867400 0.22132600 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.8648359999999997,
3.625858,
3.6258580000000005
],
[
-2.5891812329752306e-16,
4.228453844452,
1.0477931931240003
],
[
-1.851214160887592e-16,
3.023262155548,
6.203922806876
],
[
1.8648359999999997,
4.673651193124001,
6.649120155548
],
[
1.864836,
0.6025958444520001,
2.578064806876
],
[
1.8648359999999997,
2.578064806876,
0.6025958444520003
],
[
1.8648359999999995,
6.649120155548,
4.673651193124001
],
[
-6.415882900638456e-17,
1.047793193124,
4.228453844452
],
[
-3.7988071037989775e-16,
6.203922806876,
3.0232621555480006
],
[
3.729672,
2.0208647045840005,
2.0208647045840005
],
[
3.7296719999999994,
5.230851295416001,
5.230851295416001
],
[
1.8648359999999995,
5.646722704584,
1.6049932954160004
],
[
1.864836,
1.604993295416,
5.6467227045840005
]
] |
[
[
3.729672,
0,
2.2837654383347534e-16
],
[
-4.440395393862824e-16,
7.251716,
4.440395393862824e-16
],
[
0,
0,
7.251716
]
] |
[
70,
70,
27,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.31867
| 0
| 0.073922
| 136
| 136
|
[
"Co",
"Ge",
"Yb"
] |
mp-5794
|
mp-5794
|
Zn(GaO2)2
|
# generated using pymatgen
data_Zn(GaO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98141768
_cell_length_b 5.98141768
_cell_length_c 5.98141768
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaO2)2
_chemical_formula_sum 'Zn2 Ga4 O8'
_cell_volume 151.32036898
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.12500000 0.12500000 0.62500000 1
Ga Ga3 1 0.12500000 0.62500000 0.12500000 1
Ga Ga4 1 0.62500000 0.12500000 0.12500000 1
Ga Ga5 1 0.12500000 0.12500000 0.12500000 1
O O6 1 0.88671900 0.33984400 0.88671900 1
O O7 1 0.36328100 0.36328100 0.91015600 1
O O8 1 0.36328100 0.36328100 0.36328100 1
O O9 1 0.91015600 0.36328100 0.36328100 1
O O10 1 0.88671900 0.88671900 0.88671900 1
O O11 1 0.33984400 0.88671900 0.88671900 1
O O12 1 0.36328100 0.91015600 0.36328100 1
O O13 1 0.88671900 0.88671900 0.33984400 1
|
# generated using pymatgen
data_Zn(GaO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45900201
_cell_length_b 8.45900201
_cell_length_c 8.45900201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaO2)2
_chemical_formula_sum 'Zn8 Ga16 O32'
_cell_volume 605.28147704
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn6 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.12500000 0.37500000 0.87500000 1.0
Ga Ga9 1 0.37500000 0.37500000 0.62500000 1.0
Ga Ga10 1 0.37500000 0.12500000 0.87500000 1.0
Ga Ga11 1 0.12500000 0.12500000 0.62500000 1.0
Ga Ga12 1 0.12500000 0.87500000 0.37500000 1.0
Ga Ga13 1 0.37500000 0.87500000 0.12500000 1.0
Ga Ga14 1 0.37500000 0.62500000 0.37500000 1.0
Ga Ga15 1 0.12500000 0.62500000 0.12500000 1.0
Ga Ga16 1 0.62500000 0.37500000 0.37500000 1.0
Ga Ga17 1 0.87500000 0.37500000 0.12500000 1.0
Ga Ga18 1 0.87500000 0.12500000 0.37500000 1.0
Ga Ga19 1 0.62500000 0.12500000 0.12500000 1.0
Ga Ga20 1 0.62500000 0.87500000 0.87500000 1.0
Ga Ga21 1 0.87500000 0.87500000 0.62500000 1.0
Ga Ga22 1 0.87500000 0.62500000 0.87500000 1.0
Ga Ga23 1 0.62500000 0.62500000 0.62500000 1.0
O O24 1 0.11328133 0.11328133 0.38671867 1.0
O O25 1 0.36328133 0.63671867 0.13671867 1.0
O O26 1 0.36328133 0.36328133 0.86328133 1.0
O O27 1 0.13671867 0.86328133 0.13671867 1.0
O O28 1 0.38671867 0.38671867 0.38671867 1.0
O O29 1 0.11328133 0.38671867 0.11328133 1.0
O O30 1 0.13671867 0.13671867 0.86328133 1.0
O O31 1 0.38671867 0.11328133 0.11328133 1.0
O O32 1 0.11328133 0.61328133 0.88671867 1.0
O O33 1 0.36328133 0.13671867 0.63671867 1.0
O O34 1 0.36328133 0.86328133 0.36328133 1.0
O O35 1 0.13671867 0.36328133 0.63671867 1.0
O O36 1 0.38671867 0.88671867 0.88671867 1.0
O O37 1 0.11328133 0.88671867 0.61328133 1.0
O O38 1 0.13671867 0.63671867 0.36328133 1.0
O O39 1 0.38671867 0.61328133 0.61328133 1.0
O O40 1 0.61328133 0.11328133 0.88671867 1.0
O O41 1 0.86328133 0.63671867 0.63671867 1.0
O O42 1 0.86328133 0.36328133 0.36328133 1.0
O O43 1 0.63671867 0.86328133 0.63671867 1.0
O O44 1 0.88671867 0.38671867 0.88671867 1.0
O O45 1 0.61328133 0.38671867 0.61328133 1.0
O O46 1 0.63671867 0.13671867 0.36328133 1.0
O O47 1 0.88671867 0.11328133 0.61328133 1.0
O O48 1 0.61328133 0.61328133 0.38671867 1.0
O O49 1 0.86328133 0.13671867 0.13671867 1.0
O O50 1 0.86328133 0.86328133 0.86328133 1.0
O O51 1 0.63671867 0.36328133 0.13671867 1.0
O O52 1 0.88671867 0.88671867 0.38671867 1.0
O O53 1 0.61328133 0.88671867 0.11328133 1.0
O O54 1 0.63671867 0.63671867 0.86328133 1.0
O O55 1 0.88671867 0.61328133 0.11328133 1.0
|
[
[
3.453373107683586,
2.4419035424103264,
5.98141768
],
[
1.7266865538417913,
1.2209517712051627,
2.990708839999999
],
[
5.180059661525381,
1.831427656807744,
8.97212652
],
[
6.0434029384462775,
4.273331199218069,
10.467480940000002
],
[
6.0434029384462775,
4.273331199218069,
7.476772100000001
],
[
3.453373107683587,
4.273331199218069,
8.97212652
],
[
0.7824082980826718,
0.5532425503755675,
1.3551649431250004
],
[
3.4533696543104795,
0.43878076372862673,
5.981417680000001
],
[
1.5648062360460182,
3.1096127632399195,
5.981417680000001
],
[
4.39765136344271,
3.1096127632399195,
4.3458737831250005
],
[
3.615253425479362,
0.5532425503755686,
2.99070884
],
[
0.782408298082672,
0.553242550375568,
4.626252736875
],
[
4.39765136344271,
3.1096127632399195,
7.616961576875001
],
[
1.7266900072149005,
3.2240745498868613,
2.9907088399999995
]
] |
[
[
5.18005966152538,
0,
2.9907088400000004
],
[
1.7266865538417937,
4.883807084820651,
2.9907088400000004
],
[
0,
0,
5.98141768
]
] |
[
30,
30,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.176957
| 2.3302
| 0
| 227
| 227
|
[
"Zn",
"Ga",
"O"
] |
mp-1112946
|
mp-1112946
|
Cs2KPrF6
|
# generated using pymatgen
data_Cs2KPrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94469227
_cell_length_b 6.94469227
_cell_length_c 6.94469227
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KPrF6
_chemical_formula_sum 'Cs2 K1 Pr1 F6'
_cell_volume 236.83398449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76518300 0.23481700 0.23481700 1
F F5 1 0.23481700 0.23481700 0.76518300 1
F F6 1 0.23481700 0.76518300 0.76518300 1
F F7 1 0.23481700 0.76518300 0.23481700 1
F F8 1 0.76518300 0.23481700 0.76518300 1
F F9 1 0.76518300 0.76518300 0.23481700 1
|
# generated using pymatgen
data_Cs2KPrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82127799
_cell_length_b 9.82127799
_cell_length_c 9.82127799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KPrF6
_chemical_formula_sum 'Cs8 K4 Pr4 F24'
_cell_volume 947.33593642
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.23481700 0.00000000 1.0
F F17 1 0.73481700 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.76518300 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73481700 1.0
F F20 1 0.00000000 0.50000000 0.26518300 1.0
F F21 1 0.76518300 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.73481700 0.50000000 1.0
F F23 1 0.73481700 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.26518300 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23481700 1.0
F F26 1 0.00000000 0.00000000 0.76518300 1.0
F F27 1 0.76518300 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.23481700 0.50000000 1.0
F F29 1 0.23481700 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.76518300 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23481700 1.0
F F32 1 0.50000000 0.50000000 0.76518300 1.0
F F33 1 0.26518300 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.73481700 0.00000000 1.0
F F35 1 0.23481700 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.26518300 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73481700 1.0
F F38 1 0.50000000 0.00000000 0.26518300 1.0
F F39 1 0.26518300 0.50000000 0.00000000 1.0
|
[
[
2.004759975761807,
1.417579373512554,
3.4723461349999996
],
[
6.014279927285418,
4.252738120537655,
10.417038405
],
[
4.009519951523612,
2.8351587470251043,
6.944692269999999
],
[
0,
0,
0
],
[
2.9462634222187254,
4.338830551049821,
5.1030779397645905
],
[
1.8830068929138397,
1.3314869430003886,
6.944692269999999
],
[
5.0727764808285,
1.331486943000388,
8.786306600235408
],
[
2.9462634222187254,
4.338830551049821,
8.78630660023541
],
[
5.072776480828498,
1.3314869430003893,
5.10307793976459
],
[
6.136033010133383,
4.338830551049821,
6.944692269999999
]
] |
[
[
6.01427992728542,
0,
3.472346134999999
],
[
2.004759975761805,
5.670317494050208,
3.4723461350000004
],
[
0,
0,
6.944692269999999
]
] |
[
55,
55,
19,
59,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.520621
| 6.3205
| 0.001811
| 225
| 225
|
[
"Cs",
"F",
"K",
"Pr"
] |
mp-1025490
|
mp-1025490
|
TmU2S3O2
|
# generated using pymatgen
data_TmU2S3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85137043
_cell_length_b 10.85137043
_cell_length_c 10.85137043
_cell_angle_alpha 159.87898709
_cell_angle_beta 159.87898709
_cell_angle_gamma 28.60558533
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmU2S3O2
_chemical_formula_sum 'Tm1 U2 S3 O2'
_cell_volume 151.13522709
_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
U U1 1 0.31407500 0.31407500 0.00000000 1
U U2 1 0.68592500 0.68592500 0.00000000 1
S S3 1 0.12754600 0.12754600 0.00000000 1
S S4 1 0.87245400 0.87245400 0.00000000 1
S S5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.75000000 0.25000000 0.50000000 1
O O7 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_TmU2S3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79121000
_cell_length_b 3.79121000
_cell_length_c 21.03003600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmU2S3O2
_chemical_formula_sum 'Tm2 U4 S6 O4'
_cell_volume 302.27045421
_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
U U2 1 0.00000000 0.00000000 0.68592500 1.0
U U3 1 0.50000000 0.50000000 0.81407500 1.0
U U4 1 0.50000000 0.50000000 0.18592500 1.0
U U5 1 0.00000000 0.00000000 0.31407500 1.0
S S6 1 0.00000000 0.00000000 0.87245400 1.0
S S7 1 0.50000000 0.50000000 0.62754600 1.0
S S8 1 0.50000000 0.50000000 0.00000000 1.0
S S9 1 0.50000000 0.50000000 0.37245400 1.0
S S10 1 0.00000000 0.00000000 0.12754600 1.0
S S11 1 0.00000000 0.00000000 0.50000000 1.0
O O12 1 0.50000000 0.00000000 0.75000000 1.0
O O13 1 0.00000000 0.50000000 0.75000000 1.0
O O14 1 0.00000000 0.50000000 0.25000000 1.0
O O15 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.1355120113954134,
1.1718345564604529,
6.400277672976504
],
[
2.4799047247198884,
2.5592314515327104,
3.126534410679483
],
[
0.46113194302456223,
0.4758825450554961,
2.5991556668867664
],
[
3.1542847930907385,
3.255183462937668,
6.927656416769222
],
[
1.807708368057651,
1.865533003996582,
-0.6622791731720066
],
[
2.770312029747908,
0.9327665019982908,
4.763406041616843
],
[
0.8451047063673934,
2.7982995059948723,
4.7634060420391435
]
] |
[
[
3.7329156914381656,
0,
-0.6622791735943078
],
[
-0.11749895532286397,
3.7310660079931632,
-0.6622791727497053
],
[
0,
0,
10.85137043
]
] |
[
69,
92,
92,
16,
16,
16,
8,
8
] |
[
1,
1,
1
] | -2.693951
| 0
| 0.03713
| 139
| 139
|
[
"O",
"S",
"Tm",
"U"
] |
mp-1067933
|
mp-1067933
|
PbS
|
# generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24533476
_cell_length_b 4.24533476
_cell_length_c 11.31214498
_cell_angle_alpha 85.97736496
_cell_angle_beta 85.97736496
_cell_angle_gamma 90.00011452
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb2 S2'
_cell_volume 202.87150361
_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
Pb Pb0 1 0.77382400 0.77382400 0.37490200 1
Pb Pb1 1 0.22617600 0.22617600 0.62509800 1
S S2 1 0.27108000 0.27108000 0.38588400 1
S S3 1 0.72892000 0.72892000 0.61411600 1
|
# generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00380399
_cell_length_b 6.00381599
_cell_length_c 11.31214498
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.69356401
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb4 S4'
_cell_volume 405.74300659
_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 0.77382400 0.00000000 0.62509800 1.0
Pb Pb1 1 0.22617600 0.00000000 0.37490200 1.0
Pb Pb2 1 0.27382400 0.50000000 0.62509800 1.0
Pb Pb3 1 0.72617600 0.50000000 0.37490200 1.0
S S4 1 0.27108000 0.00000000 0.61411600 1.0
S S5 1 0.72892000 0.00000000 0.38588400 1.0
S S6 1 0.77108000 0.50000000 0.61411600 1.0
S S7 1 0.22892000 0.50000000 0.38588400 1.0
|
[
[
0.9530885178608196,
0.9578155951769517,
4.1062296434676595
],
[
3.26083567330367,
3.2770085911953934,
6.610290098557044
],
[
3.0716136214236194,
3.0868480459305294,
3.9310126049973673
],
[
1.1423105697408698,
1.1479761404418156,
6.785507137027337
]
] |
[
[
4.234876015710021,
0,
-0.2978126189876483
],
[
-0.020951824545531617,
4.234824186372345,
-0.2978126189876483
],
[
0,
0,
11.31214498
]
] |
[
82,
82,
16,
16
] |
[
1,
1,
1
] | -0.726482
| 2.2622
| 0.058042
| 12
| 12
|
[
"Pb",
"S"
] |
mp-756368
|
mp-756368
|
Te(WO4)3
|
# generated using pymatgen
data_Te(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25276900
_cell_length_b 5.38404023
_cell_length_c 7.51961172
_cell_angle_alpha 88.11719750
_cell_angle_beta 89.99286052
_cell_angle_gamma 89.98321791
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te(WO4)3
_chemical_formula_sum 'Te1 W3 O12'
_cell_volume 212.54821600
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.49963300 0.50249600 0.50045200 1
W W1 1 0.00213500 0.00225100 0.51135900 1
W W2 1 0.49817600 0.52028800 0.00031500 1
W W3 1 0.00007300 0.02037600 0.01153700 1
O O4 1 0.70714300 0.21194300 0.54876800 1
O O5 1 0.91796700 0.00656100 0.25481600 1
O O6 1 0.70935000 0.79985900 0.96168000 1
O O7 1 0.79111400 0.71044300 0.54851300 1
O O8 1 0.20743100 0.71603600 0.04298200 1
O O9 1 0.59156100 0.50516800 0.25178000 1
O O10 1 0.40907600 0.50416200 0.75071500 1
O O11 1 0.79088900 0.29985600 0.96203600 1
O O12 1 0.20811900 0.29470200 0.45567200 1
O O13 1 0.29207600 0.21680600 0.04330000 1
O O14 1 0.08240500 0.00350800 0.75451200 1
O O15 1 0.29285300 0.79514700 0.45636500 1
|
# generated using pymatgen
data_Te(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25276900
_cell_length_b 5.38404023
_cell_length_c 7.51961172
_cell_angle_alpha 88.11719750
_cell_angle_beta 89.99286052
_cell_angle_gamma 89.98321791
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te(WO4)3
_chemical_formula_sum 'Te1 W3 O12'
_cell_volume 212.54821601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.49963300 0.50249600 0.50045200 1.0
W W1 1 0.00213500 0.00225100 0.51135900 1.0
W W2 1 0.49817600 0.52028800 0.00031500 1.0
W W3 1 0.00007300 0.02037600 0.01153700 1.0
O O4 1 0.70714300 0.21194300 0.54876800 1.0
O O5 1 0.91796700 0.00656100 0.25481600 1.0
O O6 1 0.70935000 0.79985900 0.96168000 1.0
O O7 1 0.79111400 0.71044300 0.54851300 1.0
O O8 1 0.20743100 0.71603600 0.04298200 1.0
O O9 1 0.59156100 0.50516800 0.25178000 1.0
O O10 1 0.40907600 0.50416200 0.75071500 1.0
O O11 1 0.79088900 0.29985600 0.96203600 1.0
O O12 1 0.20811900 0.29470200 0.45567200 1.0
O O13 1 0.29207600 0.21680600 0.04330000 1.0
O O14 1 0.08240500 0.00350800 0.75451200 1.0
O O15 1 0.29285300 0.79514700 0.45636500 1.0
|
[
[
2.6252380734688376,
2.703997950379367,
3.8524201073423208
],
[
0.011218161937907561,
0.01211293102095132,
3.8456207145839105
],
[
2.6176124549041537,
2.7997390737577605,
0.09473039885994652
],
[
0.00041513595383775126,
0.10964597178272059,
0.09035819338864887
],
[
3.714788362547472,
1.1404935314853333,
4.164476506290096
],
[
4.821878765266416,
0.03530561547243963,
1.9178788200061077
],
[
3.7272954082012375,
4.304147886933408,
7.373414477749224
],
[
4.15664377127766,
3.8229884732642017,
4.250795456149363
],
[
1.0907005237320855,
3.8530851517183025,
0.4500059495572388
],
[
3.108118773199222,
2.7183763385126323,
1.9830360515700651
],
[
2.149565665388412,
2.712962918429524,
5.734536127419658
],
[
4.1548234528100165,
1.6135651018295774,
7.28769746943642
],
[
1.0936592721929015,
1.5858307408868928,
3.4787436477187885
],
[
1.5345448707105704,
1.1666619826425462,
0.36414196778020214
],
[
0.43285988087643956,
0.018877015558195123,
5.674311757915233
],
[
1.5395255680318647,
4.2787919869019895,
3.5725357470646895
]
] |
[
[
5.252768959220095,
0,
0.0006545340589105169
],
[
0.0015549577843877256,
5.38113328340796,
0.1768936589135531
],
[
0,
0,
7.51961172
]
] |
[
52,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.957288
| 1.8034
| 0.016844
| 1
| 1
|
[
"O",
"Te",
"W"
] |
mp-1105062
|
mp-1105062
|
Er(Ni2P)2
|
# generated using pymatgen
data_Er(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05684300
_cell_length_b 7.05684300
_cell_length_c 3.60095300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Ni2P)2
_chemical_formula_sum 'Er2 Ni8 P4'
_cell_volume 179.32397773
_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
Er Er1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.58617200 0.16296000 0.50000000 1
Ni Ni3 1 0.41382800 0.83704000 0.50000000 1
Ni Ni4 1 0.08617200 0.33704000 0.00000000 1
Ni Ni5 1 0.91382800 0.66296000 0.00000000 1
Ni Ni6 1 0.16296000 0.58617200 0.50000000 1
Ni Ni7 1 0.83704000 0.41382800 0.50000000 1
Ni Ni8 1 0.33704000 0.08617200 0.00000000 1
Ni Ni9 1 0.66296000 0.91382800 0.00000000 1
P P10 1 0.71922400 0.71922400 0.50000000 1
P P11 1 0.28077600 0.28077600 0.50000000 1
P P12 1 0.21922400 0.78077600 0.00000000 1
P P13 1 0.78077600 0.21922400 0.00000000 1
|
# generated using pymatgen
data_Er(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05684300
_cell_length_b 7.05684300
_cell_length_c 3.60095300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Ni2P)2
_chemical_formula_sum 'Er2 Ni8 P4'
_cell_volume 179.32397773
_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 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.16296000 0.58617200 0.50000000 1.0
Ni Ni3 1 0.83704000 0.41382800 0.50000000 1.0
Ni Ni4 1 0.33704000 0.08617200 0.00000000 1.0
Ni Ni5 1 0.66296000 0.91382800 0.00000000 1.0
Ni Ni6 1 0.58617200 0.16296000 0.50000000 1.0
Ni Ni7 1 0.41382800 0.83704000 0.50000000 1.0
Ni Ni8 1 0.08617200 0.33704000 0.00000000 1.0
Ni Ni9 1 0.91382800 0.66296000 0.00000000 1.0
P P10 1 0.71922400 0.71922400 0.50000000 1.0
P P11 1 0.28077600 0.28077600 0.50000000 1.0
P P12 1 0.78077600 0.21922400 0.00000000 1.0
P P13 1 0.21922400 0.78077600 0.00000000 1.0
|
[
[
3.600953,
3.5284215,
3.5284215000000003
],
[
1.8004765,
0,
1.1024738913325147e-16
],
[
1.8004764999999996,
4.136523774996,
1.1499831352800003
],
[
1.8004764999999998,
2.9203192250039995,
5.90685986472
],
[
3.600953,
0.608102274996,
2.37843836472
],
[
3.6009529999999996,
6.448740725004001,
4.678404635280001
],
[
1.8004764999999998,
1.1499831352799998,
4.136523774996
],
[
1.8004764999999996,
5.9068598647199995,
2.920319225004
],
[
3.600953,
2.37843836472,
0.6081022749960004
],
[
3.6009529999999996,
4.678404635280001,
6.448740725004001
],
[
1.8004764999999998,
5.0754508498319995,
5.075450849832
],
[
1.8004764999999998,
1.9813921501679996,
1.9813921501680003
],
[
3.600953,
1.547029349832,
5.509813650168001
],
[
-3.373787825288318e-16,
5.509813650168,
1.5470293498320005
]
] |
[
[
3.600953,
0,
2.2049477826650295e-16
],
[
-4.321070096017703e-16,
7.056843,
4.321070096017703e-16
],
[
0,
0,
7.056843
]
] |
[
68,
68,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.836807
| 0
| 0
| 136
| 136
|
[
"Er",
"Ni",
"P"
] |
mp-23118
|
mp-23118
|
CsEr6CI12
|
# generated using pymatgen
data_CsEr6CI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53225615
_cell_length_b 9.53225615
_cell_length_c 9.53225651
_cell_angle_alpha 72.75704121
_cell_angle_beta 72.75704121
_cell_angle_gamma 72.75703917
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEr6CI12
_chemical_formula_sum 'Cs1 Er6 C1 I12'
_cell_volume 769.10429612
_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 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.02885100 0.26510700 0.91187500 1
Er Er2 1 0.91187500 0.02885100 0.26510700 1
Er Er3 1 0.73489300 0.08812500 0.97114900 1
Er Er4 1 0.97114900 0.73489300 0.08812500 1
Er Er5 1 0.08812500 0.97114900 0.73489300 1
Er Er6 1 0.26510700 0.91187500 0.02885100 1
C C7 1 0.00000000 0.00000000 0.00000000 1
I I8 1 0.58043200 0.14465300 0.28122200 1
I I9 1 0.28122200 0.58043200 0.14465300 1
I I10 1 0.14465300 0.28122200 0.58043200 1
I I11 1 0.41956800 0.85534700 0.71877800 1
I I12 1 0.71877800 0.41956800 0.85534700 1
I I13 1 0.85534700 0.71877800 0.41956800 1
I I14 1 0.78844200 0.06868000 0.63995600 1
I I15 1 0.06868000 0.63995600 0.78844200 1
I I16 1 0.63995600 0.78844200 0.06868000 1
I I17 1 0.21155800 0.93132000 0.36004400 1
I I18 1 0.93132000 0.36004400 0.21155800 1
I I19 1 0.36004400 0.21155800 0.93132000 1
|
# generated using pymatgen
data_CsEr6CI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.30748824
_cell_length_b 11.30748824
_cell_length_c 20.83740170
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEr6CI12
_chemical_formula_sum 'Cs3 Er18 C3 I36'
_cell_volume 2307.31285450
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.33333333 0.66666667 0.16666667 1.0
Cs Cs1 1 1.00000000 0.00000000 0.50000000 1.0
Cs Cs2 1 0.66666667 0.33333333 0.83333333 1.0
Er Er3 1 0.96024000 0.15673600 0.06861100 1.0
Er Er4 1 0.84326400 0.80350400 0.06861100 1.0
Er Er5 1 0.47017067 0.29357333 0.26472233 1.0
Er Er6 1 0.70642667 0.17659733 0.26472233 1.0
Er Er7 1 0.82340267 0.52982933 0.26472233 1.0
Er Er8 1 0.19649600 0.03976000 0.06861100 1.0
Er Er9 1 0.62690667 0.49006933 0.40194433 1.0
Er Er10 1 0.50993067 0.13683733 0.40194433 1.0
Er Er11 1 0.13683733 0.62690667 0.59805567 1.0
Er Er12 1 0.37309333 0.50993067 0.59805567 1.0
Er Er13 1 0.49006933 0.86316267 0.59805567 1.0
Er Er14 1 0.86316267 0.37309333 0.40194433 1.0
Er Er15 1 0.29357333 0.82340267 0.73527767 1.0
Er Er16 1 0.17659733 0.47017067 0.73527767 1.0
Er Er17 1 0.80350400 0.96024000 0.93138900 1.0
Er Er18 1 0.03976000 0.84326400 0.93138900 1.0
Er Er19 1 0.15673600 0.19649600 0.93138900 1.0
Er Er20 1 0.52982933 0.70642667 0.73527767 1.0
C C21 1 0.00000000 0.00000000 0.00000000 1.0
C C22 1 0.66666667 0.33333333 0.33333333 1.0
C C23 1 0.33333333 0.66666667 0.66666667 1.0
I I24 1 0.57832967 0.72088033 0.00210233 1.0
I I25 1 0.27911967 0.85744933 0.00210233 1.0
I I26 1 0.14255067 0.42167033 0.00210233 1.0
I I27 1 0.08833700 0.61245300 0.33123100 1.0
I I28 1 0.38754700 0.47588400 0.33123100 1.0
I I29 1 0.52411600 0.91166300 0.33123100 1.0
I I30 1 0.62274933 0.52573667 0.16569267 1.0
I I31 1 0.90298733 0.37725067 0.16569267 1.0
I I32 1 0.47426333 0.09701267 0.16569267 1.0
I I33 1 0.04391733 0.80759667 0.16764067 1.0
I I34 1 0.76367933 0.95608267 0.16764067 1.0
I I35 1 0.19240333 0.23632067 0.16764067 1.0
I I36 1 0.24499633 0.05421367 0.33543567 1.0
I I37 1 0.94578633 0.19078267 0.33543567 1.0
I I38 1 0.80921733 0.75500367 0.33543567 1.0
I I39 1 0.75500367 0.94578633 0.66456433 1.0
I I40 1 0.05421367 0.80921733 0.66456433 1.0
I I41 1 0.19078267 0.24499633 0.66456433 1.0
I I42 1 0.28941600 0.85907000 0.49902600 1.0
I I43 1 0.56965400 0.71058400 0.49902600 1.0
I I44 1 0.14093000 0.43034600 0.49902600 1.0
I I45 1 0.71058400 0.14093000 0.50097400 1.0
I I46 1 0.43034600 0.28941600 0.50097400 1.0
I I47 1 0.85907000 0.56965400 0.50097400 1.0
I I48 1 0.91166300 0.38754700 0.66876900 1.0
I I49 1 0.61245300 0.52411600 0.66876900 1.0
I I50 1 0.47588400 0.08833700 0.66876900 1.0
I I51 1 0.42167033 0.27911967 0.99789767 1.0
I I52 1 0.72088033 0.14255067 0.99789767 1.0
I I53 1 0.85744933 0.57832967 0.99789767 1.0
I I54 1 0.95608267 0.19240333 0.83235933 1.0
I I55 1 0.23632067 0.04391733 0.83235933 1.0
I I56 1 0.80759667 0.76367933 0.83235933 1.0
I I57 1 0.37725067 0.47426333 0.83430733 1.0
I I58 1 0.09701267 0.62274933 0.83430733 1.0
I I59 1 0.52573667 0.90298733 0.83430733 1.0
|
[
[
5.59270674757267,
4.431337281642281,
7.591719736062471
],
[
8.711865822772436,
8.60697753945924,
5.660607846478531
],
[
9.024625587589403,
0.7810231958894531,
9.998264173914398
],
[
8.85340513116275,
2.3495570654486815,
3.600685445133879
],
[
2.4735476723729035,
0.25569702382532156,
9.522831625646411
],
[
2.1607879075559366,
8.08165136739511,
5.1851752982105435
],
[
2.3320083639825913,
6.513117497835882,
11.582754026991063
],
[
0,
0,
0
],
[
8.660304754517048,
3.7184946411681787,
10.45396523282354
],
[
5.315868561104221,
6.370295497248551,
11.36988776916051
],
[
8.32410727175553,
7.58066209968176,
8.447263989515141
],
[
2.525108740628292,
5.144179922116385,
4.7294742393014015
],
[
5.869544934041121,
2.492379066036012,
3.813551702964432
],
[
2.8613062233898097,
1.282012463602803,
6.736175482609799
],
[
8.918963270589138,
1.8749697052593566,
6.661338103580156
],
[
5.2163928247150775,
8.25398607427818,
5.665492240093338
],
[
2.6754479256466106,
3.1909528004632284,
10.49269487465147
],
[
2.266450224556202,
6.987704858025207,
8.522101368544787
],
[
5.969020670430263,
0.6086884890063834,
9.517947232031604
],
[
8.50996556949873,
5.671721762821335,
4.69074459747347
]
] |
[
[
9.103842051099086,
0,
2.825591481062471
],
[
2.0815714440462543,
8.862674563284562,
2.825591481062471
],
[
0,
0,
9.53225651
]
] |
[
55,
68,
68,
68,
68,
68,
68,
6,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.478025
| 0.252
| 0
| 148
| 148
|
[
"C",
"Cs",
"Er",
"I"
] |
mp-971891
|
mp-971891
|
Zn2PdAu
|
# generated using pymatgen
data_Zn2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42955447
_cell_length_b 4.42955447
_cell_length_c 4.42955447
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2PdAu
_chemical_formula_sum 'Zn2 Pd1 Au1'
_cell_volume 61.45612037
_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
Zn Zn0 1 0.25000000 0.25000000 0.25000000 1
Zn Zn1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Zn2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26433601
_cell_length_b 6.26433601
_cell_length_c 6.26433601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2PdAu
_chemical_formula_sum 'Zn8 Pd4 Au4'
_cell_volume 245.82448226
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn1 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn2 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn4 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn5 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn6 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn7 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.836106698466915,
2.712537059841094,
6.644331704999999
],
[
1.278702232822305,
0.9041790199470314,
2.2147772350000006
],
[
0,
0,
0
],
[
2.5574044656446104,
1.808358039894062,
4.429554469999999
]
] |
[
[
3.8361066984669154,
0,
2.2147772349999997
],
[
1.2787022328223043,
3.6167160797881257,
2.2147772349999992
],
[
0,
0,
4.42955447
]
] |
[
30,
30,
46,
79
] |
[
1,
1,
1
] | -0.388126
| 0
| 0.007873
| 225
| 225
|
[
"Zn",
"Pd",
"Au"
] |
mp-10740
|
mp-10740
|
Pa
|
# generated using pymatgen
data_Pa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29125114
_cell_length_b 3.29125114
_cell_length_c 3.29125114
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa
_chemical_formula_sum Pa1
_cell_volume 25.20972278
_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
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65453200
_cell_length_b 4.65453200
_cell_length_c 4.65453200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa
_chemical_formula_sum Pa4
_cell_volume 100.83889108
_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
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
]
] |
[
[
2.8503070974744937,
0,
1.6456255700000004
],
[
0.9501023658248305,
2.6872953027844804,
1.6456255700000002
],
[
0,
0,
3.2912511399999995
]
] |
[
91
] |
[
1,
1,
1
] | 0
| 0
| 0
| 225
| 225
|
[
"Pa"
] |
mp-1188263
|
mp-1188263
|
Eu3(InP2)2
|
# generated using pymatgen
data_Eu3(InP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30141900
_cell_length_b 6.61207600
_cell_length_c 16.04112000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3(InP2)2
_chemical_formula_sum 'Eu6 In4 P8'
_cell_volume 456.23045601
_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 0.00000000 0.21005300 0.30131200 1
Eu Eu1 1 0.00000000 0.78994700 0.69868800 1
Eu Eu2 1 0.50000000 0.28994700 0.80131200 1
Eu Eu3 1 0.50000000 0.71005300 0.19868800 1
Eu Eu4 1 0.50000000 0.00000000 0.00000000 1
Eu Eu5 1 0.00000000 0.50000000 0.50000000 1
In In6 1 0.50000000 0.86010100 0.41253800 1
In In7 1 0.50000000 0.13989900 0.58746200 1
In In8 1 0.00000000 0.63989900 0.91253800 1
In In9 1 0.00000000 0.36010100 0.08746200 1
P P10 1 0.50000000 0.23401400 0.16978600 1
P P11 1 0.50000000 0.76598600 0.83021400 1
P P12 1 0.00000000 0.26598600 0.66978600 1
P P13 1 0.00000000 0.73401400 0.33021400 1
P P14 1 0.00000000 0.74971700 0.07029800 1
P P15 1 0.00000000 0.25028300 0.92970200 1
P P16 1 0.50000000 0.75028300 0.57029800 1
P P17 1 0.50000000 0.24971700 0.42970200 1
|
# generated using pymatgen
data_Eu3(InP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30141900
_cell_length_b 6.61207600
_cell_length_c 16.04112000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3(InP2)2
_chemical_formula_sum 'Eu6 In4 P8'
_cell_volume 456.23045601
_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 0.00000000 0.21005300 0.30131200 1.0
Eu Eu1 1 0.00000000 0.78994700 0.69868800 1.0
Eu Eu2 1 0.50000000 0.28994700 0.80131200 1.0
Eu Eu3 1 0.50000000 0.71005300 0.19868800 1.0
Eu Eu4 1 0.50000000 0.00000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.86010100 0.41253800 1.0
In In7 1 0.50000000 0.13989900 0.58746200 1.0
In In8 1 0.00000000 0.63989900 0.91253800 1.0
In In9 1 0.00000000 0.36010100 0.08746200 1.0
P P10 1 0.50000000 0.23401400 0.16978600 1.0
P P11 1 0.50000000 0.76598600 0.83021400 1.0
P P12 1 0.00000000 0.26598600 0.66978600 1.0
P P13 1 0.00000000 0.73401400 0.33021400 1.0
P P14 1 0.00000000 0.74971700 0.07029800 1.0
P P15 1 0.00000000 0.25028300 0.92970200 1.0
P P16 1 0.50000000 0.75028300 0.57029800 1.0
P P17 1 0.50000000 0.24971700 0.42970200 1.0
|
[
[
-8.504476420867902e-17,
1.388886400028,
4.8333819494400005
],
[
-3.1982812124727267e-16,
5.223189599972,
11.20773805056
],
[
2.1507095,
1.9171515999720001,
12.85394194944
],
[
2.1507094999999996,
4.694924400028,
3.1871780505600005
],
[
2.1507095,
0,
1.3169297525354022e-16
],
[
-2.0243644272797586e-16,
3.306038,
8.02056
],
[
2.1507094999999996,
5.687053179676,
6.61757156256
],
[
2.1507095,
0.925022820324,
9.423548437440001
],
[
-2.5907775453037806e-16,
4.231060820324,
14.63813156256
],
[
-1.4579513092557367e-16,
2.381015179676,
1.4029884374400001
],
[
2.1507095,
1.547318353064,
2.72355760032
],
[
2.1507094999999996,
5.064757646936,
13.31756239968
],
[
-1.0769051931088677e-16,
1.758719646936,
10.74411760032
],
[
-2.97182366145065e-16,
4.853356353064,
5.29700239968
],
[
-3.0354008506537974e-16,
4.957185782492,
1.1276586537600002
],
[
-1.0133280039057196e-16,
1.6548902175079998,
14.91346134624
],
[
2.1507094999999996,
4.960928217508,
9.148218653759999
],
[
2.1507095,
1.651147782492,
6.8929013462399995
]
] |
[
[
4.301419,
0,
2.6338595050708045e-16
],
[
-4.0487288545595173e-16,
6.612076,
4.0487288545595173e-16
],
[
0,
0,
16.04112
]
] |
[
63,
63,
63,
63,
63,
63,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.83551
| 0
| 0
| 58
| 58
|
[
"Eu",
"In",
"P"
] |
mp-862263
|
mp-862263
|
DyAlAg2
|
# generated using pymatgen
data_DyAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84093081
_cell_length_b 4.84093081
_cell_length_c 4.84093081
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAlAg2
_chemical_formula_sum 'Dy1 Al1 Ag2'
_cell_volume 80.21796258
_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
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_DyAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84611001
_cell_length_b 6.84611001
_cell_length_c 6.84611001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAlAg2
_chemical_formula_sum 'Dy4 Al4 Ag8'
_cell_volume 320.87185118
_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 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy3 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
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.794912706281852,
1.9763017274363444,
4.84093081
],
[
4.192369059422779,
2.9644525911545156,
7.261396214999998
],
[
1.3974563531409268,
0.9881508637181726,
2.4204654050000007
]
] |
[
[
4.19236905942278,
0,
2.4204654049999994
],
[
1.3974563531409256,
3.952603454872687,
2.420465404999999
],
[
0,
0,
4.840930809999999
]
] |
[
66,
13,
47,
47
] |
[
1,
1,
1
] | -0.335141
| 0
| 0.000883
| 225
| 225
|
[
"Ag",
"Al",
"Dy"
] |
mp-545603
|
mp-545603
|
Ba2BiSbO6
|
# generated using pymatgen
data_Ba2BiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13254337
_cell_length_b 6.13254337
_cell_length_c 6.13254337
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2BiSbO6
_chemical_formula_sum 'Ba2 Bi1 Sb1 O6'
_cell_volume 163.08232189
_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
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Bi Bi2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76713900 0.23286100 0.76713900 1
O O5 1 0.23286100 0.76713900 0.23286100 1
O O6 1 0.23286100 0.76713900 0.76713900 1
O O7 1 0.76713900 0.76713900 0.23286100 1
O O8 1 0.23286100 0.23286100 0.76713900 1
O O9 1 0.76713900 0.23286100 0.23286100 1
|
# generated using pymatgen
data_Ba2BiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67272601
_cell_length_b 8.67272601
_cell_length_c 8.67272601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2BiSbO6
_chemical_formula_sum 'Ba8 Bi4 Sb4 O24'
_cell_volume 652.32928885
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Bi Bi8 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi9 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi10 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.26713900 1.0
O O17 1 0.00000000 0.50000000 0.73286100 1.0
O O18 1 0.00000000 0.76713900 0.00000000 1.0
O O19 1 0.76713900 0.00000000 0.00000000 1.0
O O20 1 0.73286100 0.50000000 0.00000000 1.0
O O21 1 0.00000000 0.23286100 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.76713900 1.0
O O23 1 0.00000000 0.00000000 0.23286100 1.0
O O24 1 0.00000000 0.26713900 0.50000000 1.0
O O25 1 0.76713900 0.50000000 0.50000000 1.0
O O26 1 0.73286100 0.00000000 0.50000000 1.0
O O27 1 0.00000000 0.73286100 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.76713900 1.0
O O29 1 0.50000000 0.50000000 0.23286100 1.0
O O30 1 0.50000000 0.76713900 0.50000000 1.0
O O31 1 0.26713900 0.00000000 0.50000000 1.0
O O32 1 0.23286100 0.50000000 0.50000000 1.0
O O33 1 0.50000000 0.23286100 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.26713900 1.0
O O35 1 0.50000000 0.00000000 0.73286100 1.0
O O36 1 0.50000000 0.26713900 0.00000000 1.0
O O37 1 0.26713900 0.50000000 0.00000000 1.0
O O38 1 0.23286100 0.00000000 0.00000000 1.0
O O39 1 0.50000000 0.73286100 0.00000000 1.0
|
[
[
1.7703127827432776,
1.2518001734989985,
3.066271685
],
[
5.310938348229833,
3.7554005204969956,
9.198815054999999
],
[
3.5406255654865553,
2.503600346997997,
6.132543369999999
],
[
0,
0,
0
],
[
4.486464738425069,
1.165981760804601,
4.494301866681569
],
[
2.594786392548044,
3.841218933191393,
7.770784873318429
],
[
4.486464738425069,
1.165981760804601,
7.770784873318429
],
[
5.432303911363582,
3.8412189331913926,
6.13254337
],
[
1.6489472196095303,
1.1659817608046006,
6.13254337
],
[
2.594786392548044,
3.841218933191393,
4.494301866681569
]
] |
[
[
5.310938348229832,
0,
3.066271684999999
],
[
1.7703127827432787,
5.007200693995994,
3.0662716849999985
],
[
0,
0,
6.13254337
]
] |
[
56,
56,
83,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.444243
| 1.8876
| 0.008765
| 225
| 225
|
[
"Ba",
"Bi",
"O",
"Sb"
] |
mp-1078185
|
mp-1078185
|
Ba2LuSbO6
|
# generated using pymatgen
data_Ba2LuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95881713
_cell_length_b 5.95881713
_cell_length_c 5.95881713
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LuSbO6
_chemical_formula_sum 'Ba2 Lu1 Sb1 O6'
_cell_volume 149.61156806
_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
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76029000 0.76029000 0.23971000 1
O O5 1 0.23971000 0.76029000 0.23971000 1
O O6 1 0.76029000 0.23971000 0.23971000 1
O O7 1 0.23971000 0.23971000 0.76029000 1
O O8 1 0.76029000 0.23971000 0.76029000 1
O O9 1 0.23971000 0.76029000 0.76029000 1
|
# generated using pymatgen
data_Ba2LuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42704000
_cell_length_b 8.42704000
_cell_length_c 8.42704000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LuSbO6
_chemical_formula_sum 'Ba8 Lu4 Sb4 O24'
_cell_volume 598.44627244
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu8 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu9 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu10 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.76029000 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.73971000 1.0
O O18 1 0.00000000 0.23971000 0.00000000 1.0
O O19 1 0.73971000 0.50000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.26029000 1.0
O O21 1 0.00000000 0.76029000 0.00000000 1.0
O O22 1 0.76029000 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.23971000 1.0
O O24 1 0.00000000 0.73971000 0.50000000 1.0
O O25 1 0.73971000 0.00000000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.76029000 1.0
O O27 1 0.00000000 0.26029000 0.50000000 1.0
O O28 1 0.26029000 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.23971000 1.0
O O30 1 0.50000000 0.23971000 0.50000000 1.0
O O31 1 0.23971000 0.50000000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.76029000 1.0
O O33 1 0.50000000 0.76029000 0.50000000 1.0
O O34 1 0.26029000 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.73971000 1.0
O O36 1 0.50000000 0.73971000 0.00000000 1.0
O O37 1 0.23971000 0.00000000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.26029000 1.0
O O39 1 0.50000000 0.26029000 0.00000000 1.0
|
[
[
1.7201623370286263,
1.2163384532546409,
2.9794085650000004
],
[
5.16048701108588,
3.649015359763924,
8.938225695
],
[
3.440324674057253,
2.432676906509282,
5.95881713
],
[
0,
0,
0
],
[
5.231288892877977,
3.699079850499884,
5.95881713
],
[
2.544842564646891,
3.6990798504998845,
7.5098376407677
],
[
2.544842564646891,
3.699079850499885,
4.4077966192323
],
[
1.6493604552365284,
1.1662739625186795,
5.95881713
],
[
4.335806783467616,
1.1662739625186802,
4.4077966192323
],
[
4.335806783467616,
1.1662739625186795,
7.5098376407677
]
] |
[
[
5.16048701108588,
0,
2.9794085650000004
],
[
1.7201623370286268,
4.865353813018565,
2.9794085650000004
],
[
0,
0,
5.95881713
]
] |
[
56,
56,
71,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.1286
| 3.2383
| 0
| 225
| 225
|
[
"Ba",
"Lu",
"O",
"Sb"
] |
mp-1212825
|
mp-1212825
|
Er3ScS6
|
# generated using pymatgen
data_Er3ScS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87394900
_cell_length_b 10.88045100
_cell_length_c 11.14672177
_cell_angle_alpha 70.95941089
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3ScS6
_chemical_formula_sum 'Er6 Sc2 S12'
_cell_volume 444.13189721
_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 0.25000000 0.56802100 0.83092900 1
Er Er1 1 0.75000000 0.43197900 0.16907100 1
Er Er2 1 0.25000000 0.31556700 0.50196300 1
Er Er3 1 0.75000000 0.68443300 0.49803700 1
Er Er4 1 0.25000000 0.84170400 0.08149100 1
Er Er5 1 0.75000000 0.15829600 0.91850900 1
Sc Sc6 1 0.25000000 0.95963500 0.68513900 1
Sc Sc7 1 0.75000000 0.04036500 0.31486100 1
S S8 1 0.25000000 0.52054200 0.61345100 1
S S9 1 0.75000000 0.47945800 0.38654900 1
S S10 1 0.25000000 0.08249900 0.10168400 1
S S11 1 0.75000000 0.91750100 0.89831600 1
S S12 1 0.25000000 0.60419000 0.06136400 1
S S13 1 0.75000000 0.39581000 0.93863600 1
S S14 1 0.25000000 0.25033200 0.27923800 1
S S15 1 0.75000000 0.74966800 0.72076200 1
S S16 1 0.25000000 0.89805300 0.46224800 1
S S17 1 0.75000000 0.10194700 0.53775200 1
S S18 1 0.25000000 0.18457700 0.74827900 1
S S19 1 0.75000000 0.81542300 0.25172100 1
|
# generated using pymatgen
data_Er3ScS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88045100
_cell_length_b 3.87394900
_cell_length_c 11.14672177
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.04058911
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3ScS6
_chemical_formula_sum 'Er6 Sc2 S12'
_cell_volume 444.13189723
_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 0.43197900 0.75000000 0.83092900 1.0
Er Er1 1 0.56802100 0.25000000 0.16907100 1.0
Er Er2 1 0.68443300 0.75000000 0.50196300 1.0
Er Er3 1 0.31556700 0.25000000 0.49803700 1.0
Er Er4 1 0.15829600 0.75000000 0.08149100 1.0
Er Er5 1 0.84170400 0.25000000 0.91850900 1.0
Sc Sc6 1 0.04036500 0.75000000 0.68513900 1.0
Sc Sc7 1 0.95963500 0.25000000 0.31486100 1.0
S S8 1 0.47945800 0.75000000 0.61345100 1.0
S S9 1 0.52054200 0.25000000 0.38654900 1.0
S S10 1 0.91750100 0.75000000 0.10168400 1.0
S S11 1 0.08249900 0.25000000 0.89831600 1.0
S S12 1 0.39581000 0.75000000 0.06136400 1.0
S S13 1 0.60419000 0.25000000 0.93863600 1.0
S S14 1 0.74966800 0.75000000 0.27923800 1.0
S S15 1 0.25033200 0.25000000 0.72076200 1.0
S S16 1 0.10194700 0.75000000 0.46224800 1.0
S S17 1 0.89805300 0.25000000 0.53775200 1.0
S S18 1 0.81542300 0.75000000 0.74827900 1.0
S S19 1 0.18457700 0.25000000 0.25172100 1.0
|
[
[
2.9054617499999997,
4.442971626867268,
7.7287750685077965
],
[
0.9684872499999997,
5.842184889693185,
-0.13166868517366156
],
[
2.9054617499999997,
7.039500530099022,
3.1657679918926314
],
[
0.9684872499999998,
3.245655986461433,
4.4313383914415025
],
[
2.90546175,
1.6280991359454535,
0.34646758651140996
],
[
0.9684872499999995,
8.657057380615,
7.250638796822724
],
[
2.90546175,
0.41516034279096253,
7.493773581693262
],
[
0.9684872499999995,
9.869996173769492,
0.1033328016408732
],
[
2.9054617499999997,
4.931300573117044,
5.136076122468227
],
[
0.9684872499999997,
5.3538559434434125,
2.4610302608659067
],
[
2.9054617499999997,
9.436641389100734,
-2.123332410420637
],
[
0.96848725,
0.8485151274597208,
9.720438793754772
],
[
2.9054617499999997,
4.070967800819793,
-0.7209658315019354
],
[
0.9684872499999997,
6.214188715740661,
8.31807221483607
],
[
2.9054617499999997,
7.710452715456842,
0.451555225920234
],
[
0.9684872499999999,
2.5747038011036114,
7.145551157413901
],
[
2.90546175,
1.0485408513937886,
4.790677204914534
],
[
0.9684872499999995,
9.236615665166665,
2.806429178419599
],
[
2.9054617499999997,
8.386753182203275,
5.446419791892589
],
[
0.9684872499999999,
1.8984033343571787,
2.1506865914415445
]
] |
[
[
3.873949,
0,
2.372109621455045e-16
],
[
-6.29784200336765e-16,
10.285156516560454,
-3.5496153866658644
],
[
0,
0,
11.14672177
]
] |
[
68,
68,
68,
68,
68,
68,
21,
21,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.256232
| 1.0478
| 0.072291
| 11
| 11
|
[
"Er",
"S",
"Sc"
] |
mp-761066
|
mp-761066
|
NaNiPO4
|
# generated using pymatgen
data_NaNiPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99089833
_cell_length_b 4.99089695
_cell_length_c 6.76212407
_cell_angle_alpha 90.01392541
_cell_angle_beta 90.01390483
_cell_angle_gamma 64.90553596
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNiPO4
_chemical_formula_sum 'Na2 Ni2 P2 O8'
_cell_volume 152.53922928
_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 0.31336200 0.31336600 0.74998400 1
Na Na1 1 0.68664500 0.68664900 0.25001800 1
Ni Ni2 1 0.99986700 0.00000700 0.49998200 1
Ni Ni3 1 0.00010000 0.99991300 0.99999900 1
P P4 1 0.33688000 0.33688300 0.25000500 1
P P5 1 0.66312300 0.66312600 0.75000200 1
O O6 1 0.20970100 0.68621200 0.25001600 1
O O7 1 0.31380000 0.79030900 0.74998600 1
O O8 1 0.79030500 0.31380400 0.74998300 1
O O9 1 0.68620800 0.20970500 0.25001900 1
O O10 1 0.23202600 0.23203100 0.43506700 1
O O11 1 0.76797200 0.76797700 0.56493500 1
O O12 1 0.23204400 0.23204800 0.06497300 1
O O13 1 0.76796700 0.76797100 0.93503000 1
|
# generated using pymatgen
data_NaNiPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35627300
_cell_length_b 8.42297908
_cell_length_c 6.76212407
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNiPO4
_chemical_formula_sum 'Na4 Ni4 P4 O16'
_cell_volume 305.07847078
_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 0.00000000 0.31335850 0.25000000 1.0
Na Na1 1 0.00000000 0.68664150 0.75000000 1.0
Na Na2 1 0.50000000 0.81335850 0.25000000 1.0
Na Na3 1 0.50000000 0.18664150 0.75000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.50000000 1.0
P P8 1 0.00000000 0.33687600 0.75000000 1.0
P P9 1 0.00000000 0.66312400 0.25000000 1.0
P P10 1 0.50000000 0.83687600 0.75000000 1.0
P P11 1 0.50000000 0.16312400 0.25000000 1.0
O O12 1 0.76174650 0.44795100 0.75000000 1.0
O O13 1 0.76174650 0.55204900 0.25000000 1.0
O O14 1 0.23825350 0.55204900 0.25000000 1.0
O O15 1 0.23825350 0.44795100 0.75000000 1.0
O O16 1 0.00000000 0.23202300 0.93506600 1.0
O O17 1 0.00000000 0.76797700 0.06493400 1.0
O O18 1 0.00000000 0.23202300 0.56493400 1.0
O O19 1 0.00000000 0.76797700 0.43506600 1.0
O O20 1 0.26174650 0.94795100 0.75000000 1.0
O O21 1 0.26174650 0.05204900 0.25000000 1.0
O O22 1 0.73825350 0.05204900 0.25000000 1.0
O O23 1 0.73825350 0.94795100 0.75000000 1.0
O O24 1 0.50000000 0.73202300 0.93506600 1.0
O O25 1 0.50000000 0.26797700 0.06493400 1.0
O O26 1 0.50000000 0.73202300 0.56493400 1.0
O O27 1 0.50000000 0.26797700 0.43506600 1.0
|
[
[
4.880325582738415,
3.1034707521252525,
1.6889746511318664
],
[
2.227180801108112,
1.416303900355368,
5.070711696002746
],
[
4.991143387316763,
0.0006011342367198043,
3.379970591817521
],
[
2.1169217996964744,
4.519354310495545,
-0.001204438761932327
],
[
4.713174129397517,
2.9971739477705825,
5.069951693243779
],
[
2.394370666626871,
1.5226187839352012,
1.6897008311475665
],
[
3.2389088356357805,
3.5719983920695264,
5.070147007735161
],
[
2.499025174742917,
3.1014910769697397,
1.6895401934598004
],
[
3.8685946740132056,
0.9477807802173854,
1.6895596257734546
],
[
4.608484083301151,
1.4182790557045883,
5.070125867300812
],
[
5.458424025318847,
3.4710937166201683,
3.818285301308805
],
[
1.6491363450986527,
1.0487216141170725,
2.941401026433798
],
[
5.4583010794864935,
3.4710123601069274,
6.320906889294432
],
[
1.6491768739757766,
1.0487442131485285,
0.4387727054130133
]
] |
[
[
4.990896802592588,
0,
-0.0012130088150098318
],
[
2.1166992616008087,
4.519806291124658,
-0.0012112164758832041
],
[
0,
0,
6.76212407
]
] |
[
11,
11,
28,
28,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.277302
| 3.1657
| 0.031696
| 63
| 63
|
[
"Na",
"Ni",
"O",
"P"
] |
mp-505814
|
mp-505814
|
CsBa2Nb3O10
|
# generated using pymatgen
data_CsBa2Nb3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02905500
_cell_length_b 4.02905500
_cell_length_c 16.06989500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBa2Nb3O10
_chemical_formula_sum 'Cs1 Ba2 Nb3 O10'
_cell_volume 260.86717249
_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 0.50000000 0.50000000 0.50000000 1
Ba Ba1 1 0.50000000 0.50000000 0.85614900 1
Ba Ba2 1 0.50000000 0.50000000 0.14385100 1
Nb Nb3 1 0.00000000 0.00000000 0.29034200 1
Nb Nb4 1 0.00000000 0.00000000 0.70965800 1
Nb Nb5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.00000000 0.00000000 0.40149900 1
O O7 1 0.50000000 0.00000000 0.26571900 1
O O8 1 0.50000000 0.00000000 0.73428100 1
O O9 1 0.00000000 0.50000000 0.73428100 1
O O10 1 0.00000000 0.00000000 0.12446900 1
O O11 1 0.00000000 0.50000000 0.26571900 1
O O12 1 0.00000000 0.00000000 0.59850100 1
O O13 1 0.00000000 0.00000000 0.87553100 1
O O14 1 0.00000000 0.50000000 0.00000000 1
O O15 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CsBa2Nb3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02905500
_cell_length_b 4.02905500
_cell_length_c 16.06989500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBa2Nb3O10
_chemical_formula_sum 'Cs1 Ba2 Nb3 O10'
_cell_volume 260.86717249
_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 0.50000000 0.50000000 0.50000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.85614900 1.0
Ba Ba2 1 0.50000000 0.50000000 0.14385100 1.0
Nb Nb3 1 0.00000000 0.00000000 0.29034200 1.0
Nb Nb4 1 0.00000000 0.00000000 0.70965800 1.0
Nb Nb5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.00000000 0.00000000 0.40149900 1.0
O O7 1 0.50000000 0.00000000 0.26571900 1.0
O O8 1 0.50000000 0.00000000 0.73428100 1.0
O O9 1 0.00000000 0.50000000 0.73428100 1.0
O O10 1 0.00000000 0.00000000 0.12446900 1.0
O O11 1 0.00000000 0.50000000 0.26571900 1.0
O O12 1 0.00000000 0.00000000 0.59850100 1.0
O O13 1 0.00000000 0.00000000 0.87553100 1.0
O O14 1 0.00000000 0.50000000 0.00000000 1.0
O O15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
2.0145275,
2.0145275,
8.0349475
],
[
2.0145275,
2.0145275,
13.758224534355
],
[
2.0145275,
2.0145275,
2.3116704656450002
],
[
0,
0,
4.66576545409
],
[
0,
0,
11.40412954591
],
[
0,
0,
0
],
[
0,
0,
6.452046772605
],
[
2.0145275,
0,
4.270076429505
],
[
2.0145275,
0,
11.799818570494999
],
[
-1.2335423273346597e-16,
2.0145275,
11.799818570494999
],
[
0,
0,
2.000203760755
],
[
-1.2335423273346597e-16,
2.0145275,
4.270076429505
],
[
0,
0,
9.617848227395
],
[
0,
0,
14.069691239244998
],
[
-1.2335423273346597e-16,
2.0145275,
1.2335423273346597e-16
],
[
2.0145275,
0,
1.2335423273346597e-16
]
] |
[
[
4.029055,
0,
2.4670846546693195e-16
],
[
-2.4670846546693195e-16,
4.029055,
2.4670846546693195e-16
],
[
0,
0,
16.069895
]
] |
[
55,
56,
56,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.131538
| 1.4583
| 0
| 123
| 123
|
[
"Ba",
"Cs",
"Nb",
"O"
] |
mp-763935
|
mp-763935
|
V6O7F5
|
# generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64541000
_cell_length_b 5.62902182
_cell_length_c 7.81123061
_cell_angle_alpha 87.04639531
_cell_angle_beta 89.13443832
_cell_angle_gamma 89.14426021
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 203.94164993
_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 0.53296000 0.84393300 0.65270800 1
V V1 1 0.50171500 0.49683500 0.00219900 1
V V2 1 0.47698100 0.17376300 0.35174600 1
V V3 1 0.99970300 0.32212200 0.69375800 1
V V4 1 0.98727300 0.66230600 0.31915700 1
V V5 1 0.98721400 0.99133000 0.99303700 1
O O6 1 0.80713000 0.70088100 0.09146300 1
O O7 1 0.79856900 0.04123100 0.76962900 1
O O8 1 0.71361400 0.53266700 0.76034300 1
O O9 1 0.69910000 0.87699700 0.42427900 1
O O10 1 0.28368400 0.14831400 0.56939700 1
O O11 1 0.30910900 0.46432100 0.23305900 1
O O12 1 0.19781800 0.28493900 0.90472500 1
F F13 1 0.80366200 0.36882700 0.44274400 1
F F14 1 0.69964200 0.19496600 0.11427700 1
F F15 1 0.30516900 0.79546500 0.88666500 1
F F16 1 0.19894000 0.96443900 0.22476200 1
F F17 1 0.19771600 0.63666400 0.56605200 1
|
# generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64541000
_cell_length_b 5.62902182
_cell_length_c 7.81123061
_cell_angle_alpha 87.04639531
_cell_angle_beta 89.13443832
_cell_angle_gamma 89.14426021
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 203.94165017
_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 0.53296000 0.84393300 0.65270800 1.0
V V1 1 0.50171500 0.49683500 0.00219900 1.0
V V2 1 0.47698100 0.17376300 0.35174600 1.0
V V3 1 0.99970300 0.32212200 0.69375800 1.0
V V4 1 0.98727300 0.66230600 0.31915700 1.0
V V5 1 0.98721400 0.99133000 0.99303700 1.0
O O6 1 0.80713000 0.70088100 0.09146300 1.0
O O7 1 0.79856900 0.04123100 0.76962900 1.0
O O8 1 0.71361400 0.53266700 0.76034300 1.0
O O9 1 0.69910000 0.87699700 0.42427900 1.0
O O10 1 0.28368400 0.14831400 0.56939700 1.0
O O11 1 0.30910900 0.46432100 0.23305900 1.0
O O12 1 0.19781800 0.28493900 0.90472500 1.0
F F13 1 0.80366200 0.36882700 0.44274400 1.0
F F14 1 0.69964200 0.19496600 0.11427700 1.0
F F15 1 0.30516900 0.79546500 0.88666500 1.0
F F16 1 0.19894000 0.96443900 0.22476200 1.0
F F17 1 0.19771600 0.63666400 0.56605200 1.0
|
[
[
2.5427937364969764,
4.743729834609023,
5.380634539017983
],
[
2.3700019572354964,
2.792699198132996,
0.19649092621429573
],
[
2.22936777998802,
0.9767182077856508,
2.831440962363252
],
[
4.669172402033345,
1.810641060112506,
5.5826888977055225
],
[
4.638548028725951,
3.722808246437292,
2.7543916094062864
],
[
4.664496051713471,
5.572245304950704,
8.113652399375102
],
[
3.8048797178551808,
3.9396375188677375,
0.9743683299312407
],
[
3.7125430851629635,
0.2317585931712169,
6.079748227911805
],
[
3.3571030546998006,
2.9941101246327424,
6.143791585344595
],
[
3.317129173437868,
4.929581890698206,
3.6175719863834055
],
[
1.3294982279707728,
0.8336699082630997,
4.5106170445075
],
[
1.4727789612665476,
2.6099386806008247,
1.9768448533351812
],
[
0.9415495065872299,
1.6016361907208987,
7.163543575926551
],
[
3.762307722884751,
2.073168893394786,
3.6217501695286507
],
[
3.265291194685807,
1.0958998296480678,
0.9982909880398827
],
[
1.4808691619040109,
4.47129221500672,
7.178083306792651
],
[
1.0009148536199948,
5.421091553429586,
2.049362322566917
],
[
0.9691069906527999,
3.57867509793019,
4.620100746631004
]
] |
[
[
4.644879925914402,
0,
0.07017508060144788
],
[
0.07969652944207316,
5.620979194567605,
0.29004828472017935
],
[
0,
0,
7.81123061
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.75034
| 0.9162
| 0.036892
| 1
| 1
|
[
"F",
"O",
"V"
] |
mp-1188689
|
mp-1188689
|
Nd(YS2)3
|
# generated using pymatgen
data_Nd(YS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99955000
_cell_length_b 11.12653800
_cell_length_c 11.34608328
_cell_angle_alpha 71.12220831
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(YS2)3
_chemical_formula_sum 'Nd2 Y6 S12'
_cell_volume 477.75481460
_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 0.75000000 0.54837400 0.80662300 1
Nd Nd1 1 0.25000000 0.45162600 0.19337700 1
Y Y2 1 0.75000000 0.18042100 0.99879900 1
Y Y3 1 0.25000000 0.81957900 0.00120100 1
Y Y4 1 0.75000000 0.93983000 0.66697200 1
Y Y5 1 0.25000000 0.06017000 0.33302800 1
Y Y6 1 0.75000000 0.66080900 0.41414700 1
Y Y7 1 0.25000000 0.33919100 0.58585300 1
S S8 1 0.75000000 0.97836200 0.88804100 1
S S9 1 0.25000000 0.02163800 0.11195900 1
S S10 1 0.75000000 0.30615300 0.74892600 1
S S11 1 0.25000000 0.69384700 0.25107400 1
S S12 1 0.75000000 0.89471400 0.44052700 1
S S13 1 0.25000000 0.10528600 0.55947300 1
S S14 1 0.75000000 0.41888000 0.40396400 1
S S15 1 0.25000000 0.58112000 0.59603600 1
S S16 1 0.75000000 0.23621500 0.22815300 1
S S17 1 0.25000000 0.76378500 0.77184700 1
S S18 1 0.75000000 0.61630700 0.03679100 1
S S19 1 0.25000000 0.38369300 0.96320900 1
|
# generated using pymatgen
data_Nd(YS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.12653800
_cell_length_b 3.99955000
_cell_length_c 11.34608328
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.87779169
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(YS2)3
_chemical_formula_sum 'Nd2 Y6 S12'
_cell_volume 477.75481459
_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 0.45162600 0.25000000 0.80662300 1.0
Nd Nd1 1 0.54837400 0.75000000 0.19337700 1.0
Y Y2 1 0.81957900 0.25000000 0.99879900 1.0
Y Y3 1 0.18042100 0.75000000 0.00120100 1.0
Y Y4 1 0.06017000 0.25000000 0.66697200 1.0
Y Y5 1 0.93983000 0.75000000 0.33302800 1.0
Y Y6 1 0.33919100 0.25000000 0.41414700 1.0
Y Y7 1 0.66080900 0.75000000 0.58585300 1.0
S S8 1 0.02163800 0.25000000 0.88804100 1.0
S S9 1 0.97836200 0.75000000 0.11195900 1.0
S S10 1 0.69384700 0.25000000 0.74892600 1.0
S S11 1 0.30615300 0.75000000 0.25107400 1.0
S S12 1 0.10528600 0.25000000 0.44052700 1.0
S S13 1 0.89471400 0.75000000 0.55947300 1.0
S S14 1 0.58112000 0.25000000 0.40396400 1.0
S S15 1 0.41888000 0.75000000 0.59603600 1.0
S S16 1 0.76378500 0.25000000 0.22815300 1.0
S S17 1 0.23621500 0.75000000 0.77184700 1.0
S S18 1 0.38369300 0.25000000 0.03679100 1.0
S S19 1 0.61630700 0.75000000 0.96320900 1.0
|
[
[
0.9998874999999993,
4.754741504899275,
7.5261585965447715
],
[
2.9996625,
5.773309371045146,
0.219925708598448
],
[
0.999887499999999,
8.628569408855654,
8.381973074166575
],
[
2.9996625000000003,
1.8994814670887694,
-0.6358887690233549
],
[
0.9998874999999996,
0.6334728212055754,
7.350907919111028
],
[
2.9996625,
9.894578054738847,
0.39517638603219096
],
[
0.9998874999999994,
3.5710201046624652,
3.4778590998815138
],
[
2.9996625,
6.957030771281958,
4.268225205261705
],
[
0.9998874999999996,
0.2278059648536871,
9.99789036423653
],
[
2.9996625,
10.300244911090736,
-2.25180605909331
],
[
0.9998874999999992,
7.30485651612141,
5.9995282778498265
],
[
2.9996625000000003,
3.223194359823013,
1.7465560272933922
],
[
0.9998874999999995,
1.1084563645246845,
4.61922653702179
],
[
2.9996625,
9.419594511419739,
3.126857768121431
],
[
0.9998874999999993,
6.118060925028824,
2.4913777818531475
],
[
2.9996625,
4.409989950915599,
5.254706523290073
],
[
0.9998874999999992,
8.041167338283211,
-0.16098227842914695
],
[
2.9996625000000003,
2.4868835376612104,
7.907066583572367
],
[
0.9998874999999994,
4.039539424743743,
-0.963860656705243
],
[
2.9996625,
6.4885114512006785,
8.709944961848462
]
] |
[
[
3.99955,
0,
2.4490180527648985e-16
],
[
-6.446571903242913e-16,
10.528050875944423,
-3.5999989748567818
],
[
0,
0,
11.34608328
]
] |
[
60,
60,
39,
39,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.384736
| 1.0532
| 0
| 11
| 11
|
[
"Nd",
"S",
"Y"
] |
mp-1223376
|
mp-1223376
|
KNa4Cl5
|
# generated using pymatgen
data_KNa4Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.80925581
_cell_length_b 14.80925581
_cell_length_c 14.80925581
_cell_angle_alpha 163.82506794
_cell_angle_beta 163.82506794
_cell_angle_gamma 22.95208136
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa4Cl5
_chemical_formula_sum 'K1 Na4 Cl5'
_cell_volume 251.98967920
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.39689700 0.39689700 0.00000000 1
Na Na2 1 0.79829800 0.79829800 0.00000000 1
Na Na3 1 0.20170200 0.20170200 0.00000000 1
Na Na4 1 0.60310300 0.60310300 0.00000000 1
Cl Cl5 1 0.10541900 0.10541900 0.00000000 1
Cl Cl6 1 0.50000000 0.50000000 0.00000000 1
Cl Cl7 1 0.89458100 0.89458100 0.00000000 1
Cl Cl8 1 0.29932700 0.29932700 0.00000000 1
Cl Cl9 1 0.70067300 0.70067300 0.00000000 1
|
# generated using pymatgen
data_KNa4Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16687000
_cell_length_b 4.16687000
_cell_length_c 29.02637799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa4Cl5
_chemical_formula_sum 'K2 Na8 Cl10'
_cell_volume 503.97935784
_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
Na Na2 1 0.00000000 0.00000000 0.60310300 1.0
Na Na3 1 0.50000000 0.50000000 0.70170200 1.0
Na Na4 1 0.00000000 0.00000000 0.79829800 1.0
Na Na5 1 0.50000000 0.50000000 0.89689700 1.0
Na Na6 1 0.50000000 0.50000000 0.10310300 1.0
Na Na7 1 0.00000000 0.00000000 0.20170200 1.0
Na Na8 1 0.50000000 0.50000000 0.29829800 1.0
Na Na9 1 0.00000000 0.00000000 0.39689700 1.0
Cl Cl10 1 0.00000000 0.00000000 0.89458100 1.0
Cl Cl11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.50000000 0.50000000 0.60541900 1.0
Cl Cl13 1 0.00000000 0.00000000 0.70067300 1.0
Cl Cl14 1 0.50000000 0.50000000 0.79932700 1.0
Cl Cl15 1 0.50000000 0.50000000 0.39458100 1.0
Cl Cl16 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl17 1 0.00000000 0.00000000 0.10541900 1.0
Cl Cl18 1 0.50000000 0.50000000 0.20067300 1.0
Cl Cl19 1 0.00000000 0.00000000 0.29932700 1.0
|
[
[
0,
0,
0
],
[
1.604308615860966,
1.6370362629064126,
11.290164730042795
],
[
3.2268229778118185,
3.2926496663004836,
7.899194804803593
],
[
0.8153053725182818,
0.8319374757197691,
5.737631693812479
],
[
2.437819734469135,
2.4875508791138405,
2.3466617685732807
],
[
0.42611712856344885,
0.43480985192463306,
2.9987575508919977
],
[
2.02106417516505,
2.0622935710101267,
14.223041154308037
],
[
3.616011221766651,
3.6897772900956203,
10.638068947724074
],
[
1.209918152719258,
1.2346002954594963,
8.514680479191124
],
[
2.8322101976108423,
2.8899868465607566,
5.1221460194249495
]
] |
[
[
4.125428215209114,
0,
-0.5862146560178735
],
[
-0.08329986487901365,
4.124587142020254,
-0.5862146553660491
],
[
0,
0,
14.80925581
]
] |
[
19,
11,
11,
11,
11,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.111789
| 4.867
| 0.027545
| 139
| 139
|
[
"Cl",
"K",
"Na"
] |
mp-1280737
|
mp-1280737
|
LiV2CrO6
|
# generated using pymatgen
data_LiV2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03136343
_cell_length_b 9.64004687
_cell_length_c 5.03076156
_cell_angle_alpha 74.70664627
_cell_angle_beta 119.57988291
_cell_angle_gamma 105.02786322
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2CrO6
_chemical_formula_sum 'Li2 V4 Cr2 O12'
_cell_volume 202.25082091
_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 0.14749800 0.42785600 0.85920800 1
Li Li1 1 0.63538600 0.92793000 0.35351700 1
V V2 1 0.49690300 0.50368900 0.49750500 1
V V3 1 0.01165500 0.00444400 0.00655500 1
V V4 1 0.23974700 0.74505300 0.74190300 1
V V5 1 0.75908900 0.24529300 0.25836000 1
Cr Cr6 1 0.40425900 0.20431000 0.59879700 1
Cr Cr7 1 0.89768400 0.70416100 0.10072700 1
O O8 1 0.88507000 0.60976500 0.78215500 1
O O9 1 0.37244000 0.10517000 0.27659000 1
O O10 1 0.51247200 0.60335700 0.14022200 1
O O11 1 0.01490900 0.10652400 0.62358500 1
O O12 1 0.21558200 0.60586100 0.49190000 1
O O13 1 0.72800800 0.10902800 0.99596600 1
O O14 1 0.21373600 0.85301600 0.01046200 1
O O15 1 0.73986700 0.34619900 0.50622600 1
O O16 1 0.97295900 0.85002400 0.36166700 1
O O17 1 0.49526200 0.35408400 0.85531700 1
O O18 1 0.61352300 0.84605600 0.76840200 1
O O19 1 0.14394900 0.34977600 0.26933800 1
|
# generated using pymatgen
data_LiV2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03076156
_cell_length_b 5.03136343
_cell_length_c 9.62579519
_cell_angle_alpha 90.09635568
_cell_angle_beta 104.97998885
_cell_angle_gamma 119.57988291
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2CrO6
_chemical_formula_sum 'Li2 V4 Cr2 O12'
_cell_volume 202.25082092
_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 0.28706400 0.14749800 0.42785600 1.0
Li Li1 1 0.28144700 0.63538600 0.92793000 1.0
V V2 1 0.00119400 0.49690300 0.50368900 1.0
V V3 1 0.01099900 0.01165500 0.00444400 1.0
V V4 1 0.48695600 0.23974700 0.74505300 1.0
V V5 1 0.50365300 0.75908900 0.24529300 1.0
Cr Cr6 1 0.80310700 0.40425900 0.20431000 1.0
Cr Cr7 1 0.80488800 0.89768400 0.70416100 1.0
O O8 1 0.39192000 0.88507000 0.60976500 1.0
O O9 1 0.38176000 0.37244000 0.10517000 1.0
O O10 1 0.74357900 0.51247200 0.60335700 1.0
O O11 1 0.73010900 0.01490900 0.10652400 1.0
O O12 1 0.09776100 0.21558200 0.60586100 1.0
O O13 1 0.10499400 0.72800800 0.10902800 1.0
O O14 1 0.86347800 0.21373600 0.85301600 1.0
O O15 1 0.85242500 0.73986700 0.34619900 1.0
O O16 1 0.21169100 0.97295900 0.85002400 1.0
O O17 1 0.20940100 0.49526200 0.35408400 1.0
O O18 1 0.61445800 0.61352300 0.84605600 1.0
O O19 1 0.61911400 0.14394900 0.34977600 1.0
|
[
[
1.015515760356542,
0.6377077296093879,
3.7439197519670824
],
[
-0.2672652186095999,
2.7470919164028706,
8.560705580920935
],
[
-1.2728792254402868,
2.1483605470317815,
4.842650049853031
],
[
0.023461064183755882,
0.05039040250442324,
0.02837576091860184
],
[
1.7495656985390848,
1.0365463602941187,
6.5364810666966235
],
[
0.4942855667358879,
3.281921943087098,
1.6997872171936663
],
[
2.862656201726243,
1.7478141335079904,
0.9188976991586439
],
[
1.601579623842656,
3.881137544554326,
5.723870064561883
],
[
-0.3729013742145776,
3.826600904726715,
5.352347156257741
],
[
0.896875242821381,
1.6102446596951854,
0.51276823236708
],
[
2.2948974040422856,
2.215673131895906,
4.836534573002601
],
[
3.509816141560609,
0.06445907429759296,
0.07584777451700843
],
[
-0.07965912668814708,
0.9320689620513573,
5.702945324246186
],
[
-1.3631354157291957,
3.1475432129077774,
0.9067912997394382
],
[
3.6463203520898717,
0.924087779466787,
7.086316866107373
],
[
2.238710702254043,
3.19881560958731,
2.217721315991139
],
[
-1.47494272312218,
4.206589071668907,
7.898649941726189
],
[
-0.25681268649634637,
2.1412656821231795,
3.1318528641127434
],
[
1.4073607491356754,
2.6525672171361006,
7.33975414944434
],
[
2.638343997872421,
0.622363625062996,
2.560583271727428
]
] |
[
[
4.8597969772454075,
0,
-1.3003596477628945
],
[
-2.573302682879996,
4.323500858380371,
-0.008461359711363844
],
[
0,
0,
9.625795191670086
]
] |
[
3,
3,
23,
23,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.415676
| 1.207
| 0.050548
| 1
| 1
|
[
"Cr",
"Li",
"O",
"V"
] |
mp-1228043
|
mp-1228043
|
AlSiNi2
|
# generated using pymatgen
data_AlSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57971000
_cell_length_b 4.53011300
_cell_length_c 4.55675930
_cell_angle_alpha 88.10035437
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSiNi2
_chemical_formula_sum 'Al2 Si2 Ni4'
_cell_volume 94.48532412
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.65011900 0.09509500 0.34753800 1
Al Al1 1 0.15011900 0.90490500 0.65246200 1
Si Si2 1 0.34466000 0.60070300 0.15811500 1
Si Si3 1 0.84466000 0.39929700 0.84188500 1
Ni Ni4 1 0.35620500 0.40343500 0.65696700 1
Ni Ni5 1 0.85620500 0.59656500 0.34303300 1
Ni Ni6 1 0.64901600 0.88805100 0.85981400 1
Ni Ni7 1 0.14901600 0.11194900 0.14018600 1
|
# generated using pymatgen
data_AlSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53011300
_cell_length_b 4.57971000
_cell_length_c 4.55675930
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.89964563
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSiNi2
_chemical_formula_sum 'Al2 Si2 Ni4'
_cell_volume 94.48532414
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.90490500 0.34988100 0.34753800 1.0
Al Al1 1 0.09509500 0.84988100 0.65246200 1.0
Si Si2 1 0.39929700 0.65534000 0.15811500 1.0
Si Si3 1 0.60070300 0.15534000 0.84188500 1.0
Ni Ni4 1 0.59656500 0.64379500 0.65696700 1.0
Ni Ni5 1 0.40343500 0.14379500 0.34303300 1.0
Ni Ni6 1 0.11194900 0.35098400 0.85981400 1.0
Ni Ni7 1 0.88805100 0.85098400 0.14018600 1.0
|
[
[
4.046825594375803,
1.582776674437359,
1.6023535145100005
],
[
0.3322354058739636,
2.9714783262743873,
3.8922085145100005
],
[
1.784976943620492,
0.7200960294375378,
3.0012671514000004
],
[
2.594084056629275,
3.8341589712742086,
0.7114121514000006
],
[
2.6032706827250887,
2.991995245052594,
2.948394399450001
],
[
1.7757903175246783,
1.5622597556591524,
0.6585393994500003
],
[
0.3772649961237529,
3.9158122091819694,
1.6074049346400008
],
[
4.001796004126014,
0.6384427915297769,
3.8972599346400005
]
] |
[
[
4.530113,
0,
2.773894192612907e-16
],
[
-0.1510519997502331,
4.554255000711747,
2.7902103456149673e-16
],
[
0,
0,
4.57971
]
] |
[
13,
13,
14,
14,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.577262
| 0
| 0
| 4
| 4
|
[
"Al",
"Ni",
"Si"
] |
mp-1215215
|
mp-1215215
|
ZrSeS
|
# generated using pymatgen
data_ZrSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74897315
_cell_length_b 3.74896618
_cell_length_c 6.28286601
_cell_angle_alpha 89.99999885
_cell_angle_beta 90.00540288
_cell_angle_gamma 119.99994103
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSeS
_chemical_formula_sum 'Zr1 Se1 S1'
_cell_volume 76.47377645
_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 0.99999900 0.99999900 0.01313700 1
Se Se1 1 0.66661900 0.33331000 0.75121800 1
S S2 1 0.33338200 0.66669100 0.23564500 1
|
# generated using pymatgen
data_ZrSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74896966
_cell_length_b 3.74896966
_cell_length_c 6.28286601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSeS
_chemical_formula_sum 'Zr1 Se1 S1'
_cell_volume 76.47373156
_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 0.66666667 0.33333333 0.01313700 1.0
Se Se1 1 0.33333333 0.66666667 0.75121800 1.0
S S2 1 0.00000000 0.00000000 0.23564500 1.0
|
[
[
0.0000037489729903882122,
9.15889556708707e-17,
6.200327998873185
],
[
0.000004635550437513256,
2.164467998971221,
1.56294610633809
],
[
1.8743975873859358,
1.0820759933216855,
4.802104410801345
]
] |
[
[
3.748972989917067,
0,
-0.0003534455920418018
],
[
-1.8744795416328774,
3.2467019984568313,
-7.524657371318746e-8
],
[
0,
0,
6.28286601
]
] |
[
40,
34,
16
] |
[
1,
1,
1
] | -1.744713
| 0.558
| 0.001537
| 156
| 156
|
[
"S",
"Se",
"Zr"
] |
mp-983603
|
mp-983603
|
ErZnAsO
|
# generated using pymatgen
data_ErZnAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93513000
_cell_length_b 3.93513000
_cell_length_c 8.87645300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnAsO
_chemical_formula_sum 'Er2 Zn2 As2 O2'
_cell_volume 137.45407710
_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 0.00000000 0.12054900 1
Er Er1 1 0.00000000 0.50000000 0.87945100 1
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1
As As4 1 0.00000000 0.50000000 0.31442400 1
As As5 1 0.50000000 0.00000000 0.68557600 1
O O6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_ErZnAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93513000
_cell_length_b 3.93513000
_cell_length_c 8.87645300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnAsO
_chemical_formula_sum 'Er2 Zn2 As2 O2'
_cell_volume 137.45407710
_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 0.00000000 0.12054900 1.0
Er Er1 1 0.00000000 0.50000000 0.87945100 1.0
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 0.00000000 0.50000000 0.31442400 1.0
As As5 1 0.50000000 0.00000000 0.68557600 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.967565,
0,
1.070047532697
],
[
-1.204786089682181e-16,
1.967565,
7.806405467303
],
[
0,
0,
4.4382265
],
[
1.9675649999999998,
1.967565,
4.4382265
],
[
-1.204786089682181e-16,
1.967565,
2.7909698580719997
],
[
1.967565,
0,
6.085483141928
],
[
0,
0,
0
],
[
1.9675649999999998,
1.967565,
2.409572179364362e-16
]
] |
[
[
3.93513,
0,
2.409572179364362e-16
],
[
-2.409572179364362e-16,
3.93513,
2.409572179364362e-16
],
[
0,
0,
8.876453
]
] |
[
68,
68,
30,
30,
33,
33,
8,
8
] |
[
1,
1,
1
] | -2.003699
| 1.1523
| 0.000576
| 129
| 129
|
[
"Er",
"Zn",
"As",
"O"
] |
mp-1105530
|
mp-1105530
|
KZnB(H2Cl)2
|
# generated using pymatgen
data_KZnB(H2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18539100
_cell_length_b 6.87981400
_cell_length_c 8.04576080
_cell_angle_alpha 78.64058914
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZnB(H2Cl)2
_chemical_formula_sum 'K2 Zn2 B2 H8 Cl4'
_cell_volume 335.67509900
_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 0.25000000 0.50854700 0.74622500 1
K K1 1 0.75000000 0.49145300 0.25377500 1
Zn Zn2 1 0.25000000 0.97321400 0.33808900 1
Zn Zn3 1 0.75000000 0.02678600 0.66191100 1
B B4 1 0.25000000 0.19626500 0.10173700 1
B B5 1 0.75000000 0.80373500 0.89826300 1
H H6 1 0.25000000 0.37129400 0.10233800 1
H H7 1 0.75000000 0.62870600 0.89766200 1
H H8 1 0.07935500 0.13110300 0.17725300 1
H H9 1 0.57935500 0.86889700 0.82274700 1
H H10 1 0.92064500 0.86889700 0.82274700 1
H H11 1 0.42064500 0.13110300 0.17725300 1
H H12 1 0.25000000 0.14073300 0.96748800 1
H H13 1 0.75000000 0.85926700 0.03251200 1
Cl Cl14 1 0.25000000 0.03786600 0.60152800 1
Cl Cl15 1 0.75000000 0.96213400 0.39847200 1
Cl Cl16 1 0.25000000 0.64775900 0.33578300 1
Cl Cl17 1 0.75000000 0.35224100 0.66421700 1
|
# generated using pymatgen
data_KZnB(H2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87981400
_cell_length_b 6.18539100
_cell_length_c 8.04576080
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.35941086
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZnB(H2Cl)2
_chemical_formula_sum 'K2 Zn2 B2 H8 Cl4'
_cell_volume 335.67509920
_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 0.49145300 0.75000000 0.74622500 1.0
K K1 1 0.50854700 0.25000000 0.25377500 1.0
Zn Zn2 1 0.02678600 0.75000000 0.33808900 1.0
Zn Zn3 1 0.97321400 0.25000000 0.66191100 1.0
B B4 1 0.80373500 0.75000000 0.10173700 1.0
B B5 1 0.19626500 0.25000000 0.89826300 1.0
H H6 1 0.62870600 0.75000000 0.10233800 1.0
H H7 1 0.37129400 0.25000000 0.89766200 1.0
H H8 1 0.86889700 0.92064500 0.17725300 1.0
H H9 1 0.13110300 0.42064500 0.82274700 1.0
H H10 1 0.13110300 0.07935500 0.82274700 1.0
H H11 1 0.86889700 0.57935500 0.17725300 1.0
H H12 1 0.85926700 0.75000000 0.96748800 1.0
H H13 1 0.14073300 0.25000000 0.03251200 1.0
Cl Cl14 1 0.96213400 0.75000000 0.60152800 1.0
Cl Cl15 1 0.03786600 0.25000000 0.39847200 1.0
Cl Cl16 1 0.35224100 0.75000000 0.33578300 1.0
Cl Cl17 1 0.64775900 0.25000000 0.66421700 1.0
|
[
[
4.63904325,
3.3148725967272648,
5.33799572102505
],
[
1.5463477499999998,
3.4301723958300396,
1.3526972862156208
],
[
4.63904325,
0.1806727751706398,
2.683886377214349
],
[
1.5463477499999996,
6.564372217386664,
4.006806630026322
],
[
4.63904325,
5.4212287370930445,
-0.2705638459038198
],
[
1.54634775,
1.3238162554642594,
6.961256853144491
],
[
4.63904325,
4.240650257090732,
-0.028552182964146994
],
[
1.5463477499999998,
2.5043947354665717,
6.719245190204817
],
[
5.6945492971950005,
5.860749358898064,
0.24872089915719667
],
[
2.6018537971950004,
0.8842956336592392,
6.441972108083474
],
[
0.490841702804999,
0.8842956336592392,
6.4419721080834735
],
[
3.583537202805,
5.860749358898064,
0.24872089915719645
],
[
4.63904325,
5.795794575619737,
6.619811987789469
],
[
1.5463477499999994,
0.9492504169375671,
0.07088101945120147
],
[
4.63904325,
6.48963711886913,
3.535993606783694
],
[
1.5463477499999994,
0.2554078736881746,
3.1546994004569755
],
[
4.63904325,
2.3758813932233775,
2.224319264317061
],
[
1.5463477499999998,
4.369163599333927,
4.466373742923608
]
] |
[
[
6.185391,
0,
3.7874596448124234e-16
],
[
-4.1301488801200927e-16,
6.745044992557304,
-1.35506779275933
],
[
0,
0,
8.0457608
]
] |
[
19,
19,
30,
30,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.867446
| 4.885
| 0.015614
| 11
| 11
|
[
"B",
"Cl",
"H",
"K",
"Zn"
] |
mp-1216124
|
mp-1216124
|
Y4CrS7
|
# generated using pymatgen
data_Y4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51686063
_cell_length_b 6.51686063
_cell_length_c 11.37948385
_cell_angle_alpha 75.04825653
_cell_angle_beta 75.04825653
_cell_angle_gamma 34.00353680
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4CrS7
_chemical_formula_sum 'Y4 Cr1 S7'
_cell_volume 260.24944882
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.69333600 0.69333600 0.20835000 1
Y Y1 1 0.30715700 0.30715700 0.80124400 1
Y Y2 1 0.99828700 0.99828700 0.00813400 1
Y Y3 1 0.11272000 0.11272000 0.56192600 1
Cr Cr4 1 0.88469200 0.88469200 0.42538300 1
S S5 1 0.74831400 0.74831400 0.63137300 1
S S6 1 0.27424100 0.27424100 0.35252600 1
S S7 1 0.33570400 0.33570400 0.05251300 1
S S8 1 0.65945300 0.65945300 0.94752200 1
S S9 1 0.02997500 0.02997500 0.23279200 1
S S10 1 0.96483800 0.96483800 0.78463100 1
S S11 1 0.49128200 0.49128200 0.49360700 1
|
# generated using pymatgen
data_Y4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.46409201
_cell_length_b 3.81107600
_cell_length_c 11.37948385
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.65216868
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4CrS7
_chemical_formula_sum 'Y8 Cr2 S14'
_cell_volume 520.49889832
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.69333600 0.00000000 0.79165000 1.0
Y Y1 1 0.80715700 0.50000000 0.19875600 1.0
Y Y2 1 0.99828700 0.00000000 0.99186600 1.0
Y Y3 1 0.61272000 0.50000000 0.43807400 1.0
Y Y4 1 0.19333600 0.50000000 0.79165000 1.0
Y Y5 1 0.30715700 0.00000000 0.19875600 1.0
Y Y6 1 0.49828700 0.50000000 0.99186600 1.0
Y Y7 1 0.11272000 0.00000000 0.43807400 1.0
Cr Cr8 1 0.88469200 0.00000000 0.57461700 1.0
Cr Cr9 1 0.38469200 0.50000000 0.57461700 1.0
S S10 1 0.74831400 0.00000000 0.36862700 1.0
S S11 1 0.77424100 0.50000000 0.64747400 1.0
S S12 1 0.83570400 0.50000000 0.94748700 1.0
S S13 1 0.65945300 0.00000000 0.05247800 1.0
S S14 1 0.52997500 0.50000000 0.76720800 1.0
S S15 1 0.96483800 0.00000000 0.21536900 1.0
S S16 1 0.99128200 0.50000000 0.50639300 1.0
S S17 1 0.24831400 0.50000000 0.36862700 1.0
S S18 1 0.27424100 0.00000000 0.64747400 1.0
S S19 1 0.33570400 0.00000000 0.94748700 1.0
S S20 1 0.15945300 0.50000000 0.05247800 1.0
S S21 1 0.02997500 0.00000000 0.76720800 1.0
S S22 1 0.46483800 0.50000000 0.21536900 1.0
S S23 1 0.49128200 0.00000000 0.50639300 1.0
|
[
[
-9.62840547614332e-16,
3.6805475866776853,
1.3396747514930116
],
[
1.9055380011173955,
2.314480468061737,
8.469256371136067
],
[
4.182099467814078e-16,
0.020559237523736566,
0.08680029545635169
],
[
1.9055380011173944,
4.648091948740424,
5.092094011880133
],
[
5.376376204444646e-17,
1.3839139290057856,
4.452884616678148
],
[
-8.034449792831293e-16,
3.0207076797425185,
6.338336554767727
],
[
1.9055380011173948,
2.709534678412749,
3.2523881771384064
],
[
1.905538001117395,
1.9718625150027282,
0.04508106332214795
],
[
-9.802014908038064e-16,
4.087207624632579,
9.637129828821633
],
[
1.9055380011173944,
5.641188334555665,
1.0684665142501806
],
[
-1.1393277910340698e-16,
0.42201045523035247,
8.810454049962535
],
[
1.9055380011173955,
0.1046324767845468,
5.587676249934746
]
] |
[
[
3.8110760022347914,
0,
2.333611013722064e-16
],
[
-1.9055380011173972,
6.000944986496106,
-1.6813853413744158
],
[
0,
0,
11.37948385
]
] |
[
39,
39,
39,
39,
24,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.058023
| 0
| 0.060059
| 8
| 8
|
[
"Cr",
"S",
"Y"
] |
mp-1025422
|
mp-1025422
|
HoGe3
|
# generated using pymatgen
data_HoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65443638
_cell_length_b 10.65443638
_cell_length_c 3.94033100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.20132931
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGe3
_chemical_formula_sum 'Ho2 Ge6'
_cell_volume 166.10119612
_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 0.08265600 0.91734400 0.25000000 1
Ho Ho1 1 0.91734400 0.08265600 0.75000000 1
Ge Ge2 1 0.80896600 0.19103400 0.25000000 1
Ge Ge3 1 0.19103400 0.80896600 0.75000000 1
Ge Ge4 1 0.68939500 0.31060500 0.25000000 1
Ge Ge5 1 0.31060500 0.68939500 0.75000000 1
Ge Ge6 1 0.46036300 0.53963700 0.25000000 1
Ge Ge7 1 0.53963700 0.46036300 0.75000000 1
|
# generated using pymatgen
data_HoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02916800
_cell_length_b 20.92448001
_cell_length_c 3.94033100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGe3
_chemical_formula_sum 'Ho4 Ge12'
_cell_volume 332.20239248
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.41734400 0.75000000 1.0
Ho Ho1 1 0.00000000 0.08265600 0.25000000 1.0
Ho Ho2 1 0.00000000 0.91734400 0.75000000 1.0
Ho Ho3 1 0.50000000 0.58265600 0.25000000 1.0
Ge Ge4 1 0.00000000 0.19103400 0.75000000 1.0
Ge Ge5 1 0.50000000 0.30896600 0.25000000 1.0
Ge Ge6 1 0.00000000 0.31060500 0.75000000 1.0
Ge Ge7 1 0.50000000 0.18939500 0.25000000 1.0
Ge Ge8 1 0.50000000 0.03963700 0.75000000 1.0
Ge Ge9 1 0.00000000 0.46036300 0.25000000 1.0
Ge Ge10 1 0.50000000 0.69103400 0.75000000 1.0
Ge Ge11 1 0.00000000 0.80896600 0.25000000 1.0
Ge Ge12 1 0.50000000 0.81060500 0.75000000 1.0
Ge Ge13 1 0.00000000 0.68939500 0.25000000 1.0
Ge Ge14 1 0.00000000 0.53963700 0.75000000 1.0
Ge Ge15 1 0.50000000 0.96036300 0.25000000 1.0
|
[
[
2.9552482500000004,
3.6294581998996054,
8.19425037207279
],
[
0.9850827499999996,
0.3270272623692983,
1.6983345965955274
],
[
2.95524825,
0.755823243799078,
3.925179676321504
],
[
0.9850827500000001,
3.200662218469826,
5.967405292346815
],
[
2.95524825,
1.228904167008033,
6.382007566003123
],
[
0.98508275,
2.7275812952608707,
3.5105774026651946
],
[
2.9552482500000004,
2.1350659454024044,
0.4334965795313249
],
[
0.9850827499999999,
1.8214195168664993,
9.459088389136992
]
] |
[
[
3.940331,
0,
2.4127568733655446e-16
],
[
6.362513884990961e-16,
3.956485462268904,
-0.7618514113316828
],
[
0,
0,
10.65443638
]
] |
[
67,
67,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.447843
| 0
| 0.015239
| 63
| 63
|
[
"Ge",
"Ho"
] |
mp-8547
|
mp-8547
|
PdPtF6
|
# generated using pymatgen
data_PdPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67341312
_cell_length_b 5.67341312
_cell_length_c 5.67341269
_cell_angle_alpha 54.43095279
_cell_angle_beta 54.43095279
_cell_angle_gamma 54.43094629
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdPtF6
_chemical_formula_sum 'Pd1 Pt1 F6'
_cell_volume 112.35778230
_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
Pd Pd0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.41928900 0.10961300 0.73199500 1
F F3 1 0.73199500 0.41928900 0.10961300 1
F F4 1 0.89038700 0.26800500 0.58071100 1
F F5 1 0.26800500 0.58071100 0.89038700 1
F F6 1 0.58071100 0.89038700 0.26800500 1
F F7 1 0.10961300 0.73199500 0.41928900 1
|
# generated using pymatgen
data_PdPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18933618
_cell_length_b 5.18933618
_cell_length_c 14.45340448
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdPtF6
_chemical_formula_sum 'Pd3 Pt3 F18'
_cell_volume 337.07333819
_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
Pd Pd0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.66666667 0.33333333 0.33333333 1.0
Pd Pd2 1 0.33333333 0.66666667 0.66666667 1.0
Pt Pt3 1 0.33333333 0.66666667 0.16666667 1.0
Pt Pt4 1 1.00000000 0.00000000 0.50000000 1.0
Pt Pt5 1 0.66666667 0.33333333 0.83333333 1.0
F F6 1 0.64401933 0.97836267 0.24636767 1.0
F F7 1 0.33434333 0.35598067 0.24636767 1.0
F F8 1 0.64502933 0.66767667 0.08696567 1.0
F F9 1 0.33232333 0.97735267 0.08696567 1.0
F F10 1 0.02264733 0.35497067 0.08696567 1.0
F F11 1 0.02163733 0.66565667 0.24636767 1.0
F F12 1 0.31068600 0.31169600 0.57970100 1.0
F F13 1 0.00101000 0.68931400 0.57970100 1.0
F F14 1 0.31169600 0.00101000 0.42029900 1.0
F F15 1 0.99899000 0.31068600 0.42029900 1.0
F F16 1 0.68931400 0.68830400 0.42029900 1.0
F F17 1 0.68830400 0.99899000 0.57970100 1.0
F F18 1 0.97735267 0.64502933 0.91303433 1.0
F F19 1 0.66767667 0.02264733 0.91303433 1.0
F F20 1 0.97836267 0.33434333 0.75363233 1.0
F F21 1 0.66565667 0.64401933 0.75363233 1.0
F F22 1 0.35598067 0.02163733 0.75363233 1.0
F F23 1 0.35497067 0.33232333 0.91303433 1.0
|
[
[
0,
0,
0
],
[
3.156002449022247,
2.145715487957117,
5.2099875232181265
],
[
1.217449022825906,
1.7993498024601033,
5.448469501138993
],
[
3.1772678612050202,
3.1413060172143394,
6.925556987400747
],
[
2.747933742145812,
3.8210343523513473,
4.229366281181382
],
[
3.134737036839474,
1.1501249586998943,
3.4944180590355054
],
[
5.094555875218588,
2.492081173454131,
4.971505545297259
],
[
3.5640711558986817,
0.470396623562887,
6.19060876525487
]
] |
[
[
4.614840022702023,
0,
2.3732811782181265
],
[
1.6971648753424704,
4.291430975914234,
2.373281178218127
],
[
0,
0,
5.67341269
]
] |
[
46,
78,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.599856
| 0
| 0
| 148
| 148
|
[
"Pd",
"Pt",
"F"
] |
mp-752473
|
mp-752473
|
SmTh4O10
|
# generated using pymatgen
data_SmTh4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87108111
_cell_length_b 6.87108111
_cell_length_c 6.87108111
_cell_angle_alpha 99.59899832
_cell_angle_beta 99.59899832
_cell_angle_gamma 131.79727252
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTh4O10
_chemical_formula_sum 'Sm1 Th4 O10'
_cell_volume 220.75708117
_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 0.50000000 0.50000000 0.00000000 1
Th Th1 1 0.10079800 0.29863700 0.39943500 1
Th Th2 1 0.89920200 0.70136300 0.60056500 1
Th Th3 1 0.29863700 0.89920200 0.19783800 1
Th Th4 1 0.70136300 0.10079800 0.80216200 1
O O5 1 0.55059800 0.65196500 0.69778800 1
O O6 1 0.04582300 0.14719000 0.69778800 1
O O7 1 0.85281000 0.55059800 0.89863400 1
O O8 1 0.34803500 0.04582300 0.89863400 1
O O9 1 0.75000000 0.25000000 0.50000000 1
O O10 1 0.25000000 0.75000000 0.50000000 1
O O11 1 0.44940200 0.34803500 0.30221200 1
O O12 1 0.95417700 0.85281000 0.30221200 1
O O13 1 0.65196500 0.95417700 0.10136600 1
O O14 1 0.14719000 0.44940200 0.10136600 1
|
# generated using pymatgen
data_SmTh4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87007600
_cell_length_b 8.87007600
_cell_length_c 5.61164200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTh4O10
_chemical_formula_sum 'Sm2 Th8 O20'
_cell_volume 441.51416253
_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 0.50000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.00000000 1.0
Th Th2 1 0.29863700 0.10079800 0.00000000 1.0
Th Th3 1 0.70136300 0.89920200 0.00000000 1.0
Th Th4 1 0.39920200 0.79863700 0.50000000 1.0
Th Th5 1 0.60079800 0.20136300 0.50000000 1.0
Th Th6 1 0.79863700 0.60079800 0.50000000 1.0
Th Th7 1 0.20136300 0.39920200 0.50000000 1.0
Th Th8 1 0.89920200 0.29863700 0.00000000 1.0
Th Th9 1 0.10079800 0.70136300 0.00000000 1.0
O O10 1 0.39957750 0.29821050 0.74761250 1.0
O O11 1 0.39957750 0.29821050 0.25238750 1.0
O O12 1 0.79821050 0.10042250 0.24761250 1.0
O O13 1 0.79821050 0.10042250 0.75238750 1.0
O O14 1 0.50000000 0.00000000 0.25000000 1.0
O O15 1 0.50000000 0.00000000 0.75000000 1.0
O O16 1 0.60042250 0.70178950 0.25238750 1.0
O O17 1 0.60042250 0.70178950 0.74761250 1.0
O O18 1 0.20178950 0.89957750 0.24761250 1.0
O O19 1 0.20178950 0.89957750 0.75238750 1.0
O O20 1 0.89957750 0.79821050 0.24761250 1.0
O O21 1 0.89957750 0.79821050 0.75238750 1.0
O O22 1 0.29821050 0.60042250 0.74761250 1.0
O O23 1 0.29821050 0.60042250 0.25238750 1.0
O O24 1 0.00000000 0.50000000 0.75000000 1.0
O O25 1 0.00000000 0.50000000 0.25000000 1.0
O O26 1 0.10042250 0.20178950 0.75238750 1.0
O O27 1 0.10042250 0.20178950 0.24761250 1.0
O O28 1 0.70178950 0.39957750 0.74761250 1.0
O O29 1 0.70178950 0.39957750 0.25238750 1.0
|
[
[
5.122444067837225,
6.272090889961902,
9.16260739548159
],
[
5.6291536739545,
2.505292624631932,
8.029916214223583
],
[
2.0545124279077385,
3.766798265329969,
2.278454324046398
],
[
4.099404906069178,
1.2408579174882826,
4.578419813554262
],
[
3.5842611957930597,
5.031232972473619,
5.729950724715718
],
[
6.674908314049525,
4.3765897579247355,
9.16060167952903
],
[
4.089226609599574,
4.3765897579247355,
8.00389649872701
],
[
5.641250325514971,
5.636314124810024,
4.60013752363606
],
[
3.05556862106502,
5.636314124810024,
3.4434323428340403
],
[
5.122444067943625,
3.136045444980951,
5.7270668405291865
],
[
2.5612220339186127,
3.1360454449809505,
4.581303697740795
],
[
1.008757787812713,
1.8955011320371662,
1.1477688587409518
],
[
3.5944394922626643,
1.8955011320371657,
2.304474039542973
],
[
4.628097480797218,
0.6357767651518781,
6.864938195435941
],
[
2.0424157763472675,
0.635776765151878,
5.70823301463392
]
] |
[
[
5.122444068050024,
0,
2.2915262855767837
],
[
2.5612220338122134,
6.272090889961902,
1.1457631426931971
],
[
0,
0,
6.87108111
]
] |
[
62,
90,
90,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -4.117498
| 0
| 0.020393
| 87
| 87
|
[
"O",
"Sm",
"Th"
] |
mp-2179
|
mp-2179
|
TiRe
|
# generated using pymatgen
data_TiRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11873900
_cell_length_b 3.11873900
_cell_length_c 3.11873900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiRe
_chemical_formula_sum 'Ti1 Re1'
_cell_volume 30.33451765
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Re Re1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TiRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11873900
_cell_length_b 3.11873900
_cell_length_c 3.11873900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiRe
_chemical_formula_sum 'Ti1 Re1'
_cell_volume 30.33451765
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1.0
Re Re1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.5593695,
1.5593695,
1.5593695000000003
],
[
0,
0,
0
]
] |
[
[
3.118739,
0,
1.9096768668630087e-16
],
[
-1.9096768668630087e-16,
3.118739,
1.9096768668630087e-16
],
[
0,
0,
3.118739
]
] |
[
22,
75
] |
[
1,
1,
1
] | -0.397939
| 0
| 0
| 221
| 221
|
[
"Ti",
"Re"
] |
mp-22522
|
mp-22522
|
ZrCuSi
|
# generated using pymatgen
data_ZrCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94247900
_cell_length_b 6.54258300
_cell_length_c 7.31607900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCuSi
_chemical_formula_sum 'Zr4 Cu4 Si4'
_cell_volume 188.71091307
_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 0.25000000 0.50967100 0.69328800 1
Zr Zr1 1 0.75000000 0.49032900 0.30671200 1
Zr Zr2 1 0.25000000 0.00967100 0.80671200 1
Zr Zr3 1 0.75000000 0.99032900 0.19328800 1
Cu Cu4 1 0.75000000 0.83006300 0.57620200 1
Cu Cu5 1 0.25000000 0.16993700 0.42379800 1
Cu Cu6 1 0.75000000 0.33006300 0.92379800 1
Cu Cu7 1 0.25000000 0.66993700 0.07620200 1
Si Si8 1 0.25000000 0.27966700 0.10107900 1
Si Si9 1 0.75000000 0.72033300 0.89892100 1
Si Si10 1 0.25000000 0.77966700 0.39892100 1
Si Si11 1 0.75000000 0.22033300 0.60107900 1
|
# generated using pymatgen
data_ZrCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94247900
_cell_length_b 6.54258300
_cell_length_c 7.31607900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCuSi
_chemical_formula_sum 'Zr4 Cu4 Si4'
_cell_volume 188.71091307
_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 0.25000000 0.50967100 0.30671200 1.0
Zr Zr1 1 0.75000000 0.49032900 0.69328800 1.0
Zr Zr2 1 0.25000000 0.00967100 0.19328800 1.0
Zr Zr3 1 0.75000000 0.99032900 0.80671200 1.0
Cu Cu4 1 0.75000000 0.83006300 0.42379800 1.0
Cu Cu5 1 0.25000000 0.16993700 0.57620200 1.0
Cu Cu6 1 0.75000000 0.33006300 0.07620200 1.0
Cu Cu7 1 0.25000000 0.66993700 0.92379800 1.0
Si Si8 1 0.25000000 0.27966700 0.89892100 1.0
Si Si9 1 0.75000000 0.72033300 0.10107900 1.0
Si Si10 1 0.25000000 0.77966700 0.60107900 1.0
Si Si11 1 0.75000000 0.22033300 0.39892100 1.0
|
[
[
0.9856197499999998,
3.3345648201929996,
5.072149777752
],
[
2.95685925,
3.208018179807,
2.2439292222480005
],
[
0.98561975,
0.063273320193,
5.901968722248
],
[
2.9568592499999995,
6.479309679807,
1.4141102777520005
],
[
2.9568592499999995,
5.430756072728999,
4.215539351958
],
[
0.9856197499999999,
1.111826927271,
3.1005396480420004
],
[
2.95685925,
2.159464572729,
6.758579148042001
],
[
0.9856197499999998,
4.3831184272709995,
0.5574998519580003
],
[
0.9856197499999999,
1.8297445598609998,
0.7395019492410002
],
[
2.9568592499999995,
4.7128384401389996,
6.576577050759
],
[
0.9856197499999997,
5.101036059860999,
2.918537550759001
],
[
2.95685925,
1.441546940139,
4.397541449241
]
] |
[
[
3.942479,
0,
2.414072144027829e-16
],
[
-4.0061766645529436e-16,
6.542583,
4.0061766645529436e-16
],
[
0,
0,
7.316079
]
] |
[
40,
40,
40,
40,
29,
29,
29,
29,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.644552
| 0
| 0
| 62
| 62
|
[
"Zr",
"Cu",
"Si"
] |
mp-778681
|
mp-778681
|
V3SnO8
|
# generated using pymatgen
data_V3SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56729677
_cell_length_b 6.56729677
_cell_length_c 6.61842078
_cell_angle_alpha 74.11436891
_cell_angle_beta 74.11436891
_cell_angle_gamma 34.16232040
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3SnO8
_chemical_formula_sum 'V3 Sn1 O8'
_cell_volume 153.57842040
_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 0.59611600 0.59611600 0.31870000 1
V V1 1 0.39484000 0.39484000 0.71174400 1
V V2 1 0.69931800 0.69931800 0.72701100 1
Sn Sn3 1 0.30205700 0.30205700 0.29280400 1
O O4 1 0.86088800 0.86088800 0.69585400 1
O O5 1 0.75752100 0.75752100 0.35181700 1
O O6 1 0.63690100 0.63690100 0.98815500 1
O O7 1 0.56030500 0.56030500 0.61722000 1
O O8 1 0.44267300 0.44267300 0.37822400 1
O O9 1 0.37480000 0.37480000 0.98309700 1
O O10 1 0.24152600 0.24152600 0.64899100 1
O O11 1 0.13305500 0.13305500 0.28638600 1
|
# generated using pymatgen
data_V3SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.55522200
_cell_length_b 3.85797200
_cell_length_c 6.61842078
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.63950012
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3SnO8
_chemical_formula_sum 'V6 Sn2 O16'
_cell_volume 307.15684078
_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 0.40388400 0.00000000 0.31870000 1.0
V V1 1 0.10516000 0.50000000 0.71174400 1.0
V V2 1 0.30068200 0.00000000 0.72701100 1.0
V V3 1 0.90388400 0.50000000 0.31870000 1.0
V V4 1 0.60516000 0.00000000 0.71174400 1.0
V V5 1 0.80068200 0.50000000 0.72701100 1.0
Sn Sn6 1 0.19794300 0.50000000 0.29280400 1.0
Sn Sn7 1 0.69794300 0.00000000 0.29280400 1.0
O O8 1 0.13911200 0.00000000 0.69585400 1.0
O O9 1 0.24247900 0.00000000 0.35181700 1.0
O O10 1 0.36309900 0.00000000 0.98815500 1.0
O O11 1 0.43969500 0.00000000 0.61722000 1.0
O O12 1 0.05732700 0.50000000 0.37822400 1.0
O O13 1 0.12520000 0.50000000 0.98309700 1.0
O O14 1 0.25847400 0.50000000 0.64899100 1.0
O O15 1 0.36694500 0.50000000 0.28638600 1.0
O O16 1 0.63911200 0.50000000 0.69585400 1.0
O O17 1 0.74247900 0.50000000 0.35181700 1.0
O O18 1 0.86309900 0.50000000 0.98815500 1.0
O O19 1 0.93969500 0.50000000 0.61722000 1.0
O O20 1 0.55732700 0.00000000 0.37822400 1.0
O O21 1 0.62520000 0.00000000 0.98309700 1.0
O O22 1 0.75847400 0.00000000 0.64899100 1.0
O O23 1 0.86694500 0.00000000 0.28638600 1.0
|
[
[
-6.049403797630541e-16,
4.858513285044243,
0.6572570682832887
],
[
1.928986000134997,
1.2650198003764752,
4.332552683253058
],
[
-1.7565238496761043e-16,
3.6170472006161987,
3.7306603192462555
],
[
1.928986000134997,
2.381150764035002,
1.226260365489297
],
[
-3.256699162286734e-17,
1.6734446031758483,
4.105322597593849
],
[
2.973654841882134e-16,
2.9168955513074115,
1.4567185199799784
],
[
-5.562197962564985e-17,
4.367891065965176,
5.234621161368522
],
[
-2.673538999288343e-16,
5.289300885569937,
2.504241229855779
],
[
1.9289860001349968,
0.6896138274646455,
2.2971449874745935
],
[
1.9289860001349968,
1.5060905192766716,
6.056433711428566
],
[
1.9289860001349965,
3.1093070357789014,
3.3660362737365053
],
[
1.928986000134997,
4.41415643447267,
0.5761915862005473
]
] |
[
[
3.857972000269994,
0,
2.3623265306653797e-16
],
[
-1.9289860001349972,
6.014738495513865,
-1.7975874685586843
],
[
0,
0,
6.61842078
]
] |
[
23,
23,
23,
50,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.317558
| 0.8609
| 0.069519
| 8
| 8
|
[
"O",
"Sn",
"V"
] |
mp-158
|
mp-158
|
As
|
# generated using pymatgen
data_As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01330785
_cell_length_b 6.01330785
_cell_length_c 4.68642700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.09925576
_symmetry_Int_Tables_number 1
_chemical_formula_structural As
_chemical_formula_sum As4
_cell_volume 99.36879282
_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
As As0 1 0.10592800 0.89407200 0.06863000 1
As As1 1 0.89407200 0.10592800 0.93137000 1
As As2 1 0.39407200 0.60592800 0.56863000 1
As As3 1 0.60592800 0.39407200 0.43137000 1
|
# generated using pymatgen
data_As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70652000
_cell_length_b 11.44120600
_cell_length_c 4.68642700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As
_chemical_formula_sum As8
_cell_volume 198.73758558
_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
As As0 1 0.00000000 0.89407200 0.06863000 1.0
As As1 1 0.50000000 0.60592800 0.93137000 1.0
As As2 1 0.00000000 0.60592800 0.56863000 1.0
As As3 1 0.50000000 0.89407200 0.43137000 1.0
As As4 1 0.50000000 0.39407200 0.06863000 1.0
As As5 1 0.00000000 0.10592800 0.93137000 1.0
As As6 1 0.50000000 0.10592800 0.56863000 1.0
As As7 1 0.00000000 0.39407200 0.43137000 1.0
|
[
[
0.3735128020918936,
0.32162948501,
1.1529512621782785
],
[
3.152587965334035,
4.364797514989999,
3.7180326914834376
],
[
1.3895375816210704,
2.66484298501,
4.28919463965258
],
[
2.136563185804858,
2.0215840149899997,
0.5817893140091361
]
] |
[
[
3.5261007674259277,
0,
-1.1423238963382851
],
[
7.53634940475613e-16,
4.686427,
2.869608912493867e-16
],
[
0,
0,
6.01330785
]
] |
[
33,
33,
33,
33
] |
[
1,
1,
1
] | 0.024336
| 0.0777
| 0.024336
| 64
| 64
|
[
"As"
] |
mp-600576
|
mp-600576
|
GdFeO3
|
# generated using pymatgen
data_GdFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39494200
_cell_length_b 5.66608500
_cell_length_c 7.77632100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdFeO3
_chemical_formula_sum 'Gd4 Fe4 O12'
_cell_volume 237.70813514
_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 0.98342600 0.06579900 0.25000000 1
Gd Gd1 1 0.48342600 0.43420100 0.75000000 1
Gd Gd2 1 0.51657400 0.56579900 0.25000000 1
Gd Gd3 1 0.01657400 0.93420100 0.75000000 1
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
Fe Fe6 1 0.50000000 0.00000000 0.00000000 1
Fe Fe7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.30658600 0.69541300 0.55583600 1
O O9 1 0.39273100 0.96504700 0.25000000 1
O O10 1 0.19341400 0.19541300 0.94416400 1
O O11 1 0.69341400 0.30458700 0.05583600 1
O O12 1 0.69341400 0.30458700 0.44416400 1
O O13 1 0.80658600 0.80458700 0.44416400 1
O O14 1 0.30658600 0.69541300 0.94416400 1
O O15 1 0.19341400 0.19541300 0.55583600 1
O O16 1 0.89273100 0.53495300 0.75000000 1
O O17 1 0.60726900 0.03495300 0.75000000 1
O O18 1 0.80658600 0.80458700 0.05583600 1
O O19 1 0.10726900 0.46504700 0.25000000 1
|
# generated using pymatgen
data_GdFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39494200
_cell_length_b 5.66608500
_cell_length_c 7.77632100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdFeO3
_chemical_formula_sum 'Gd4 Fe4 O12'
_cell_volume 237.70813514
_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 0.98342600 0.06579900 0.25000000 1.0
Gd Gd1 1 0.48342600 0.43420100 0.75000000 1.0
Gd Gd2 1 0.51657400 0.56579900 0.25000000 1.0
Gd Gd3 1 0.01657400 0.93420100 0.75000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.30658600 0.69541300 0.55583600 1.0
O O9 1 0.39273100 0.96504700 0.25000000 1.0
O O10 1 0.19341400 0.19541300 0.94416400 1.0
O O11 1 0.69341400 0.30458700 0.05583600 1.0
O O12 1 0.69341400 0.30458700 0.44416400 1.0
O O13 1 0.80658600 0.80458700 0.44416400 1.0
O O14 1 0.30658600 0.69541300 0.94416400 1.0
O O15 1 0.19341400 0.19541300 0.55583600 1.0
O O16 1 0.89273100 0.53495300 0.75000000 1.0
O O17 1 0.60726900 0.03495300 0.75000000 1.0
O O18 1 0.80658600 0.80458700 0.05583600 1.0
O O19 1 0.10726900 0.46504700 0.25000000 1.0
|
[
[
5.305526231292,
0.37282272691499996,
1.9440802500000005
],
[
2.6080552312920005,
2.460219773085,
5.83224075
],
[
2.786886768708,
3.2058652269150003,
1.9440802500000005
],
[
0.08941576870799968,
5.293262273084999,
5.83224075
],
[
-1.7347382147367078e-16,
2.8330425,
1.7347382147367078e-16
],
[
2.697471,
0,
3.8881605
],
[
2.697471,
0,
1.651724612971405e-16
],
[
-1.7347382147367078e-16,
2.8330425,
3.8881605
],
[
1.654013688012,
3.9402691681049995,
4.322359159356001
],
[
2.1187609666019998,
5.468038330994999,
1.9440802500000005
],
[
1.0434573119880002,
1.107226668105,
7.342122340644001
],
[
3.740928311988,
1.7258158318949999,
0.4341986593560003
],
[
3.740928311988,
1.7258158318949999,
3.4539618406440007
],
[
4.351484688012,
4.558858331895,
3.4539618406440007
],
[
1.654013688012,
3.9402691681049995,
7.342122340644001
],
[
1.0434573119880002,
1.107226668105,
4.322359159356
],
[
4.816231966602,
3.031089169005,
5.83224075
],
[
3.2761810333979997,
0.19804666900499998,
5.83224075
],
[
4.351484688012,
4.558858331895,
0.43419865935600055
],
[
0.578710033398,
2.634995830995,
1.9440802500000003
]
] |
[
[
5.394942,
0,
3.30344922594281e-16
],
[
-3.4694764294734155e-16,
5.666085,
3.4694764294734155e-16
],
[
0,
0,
7.776321
]
] |
[
64,
64,
64,
64,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.797176
| 0
| 0.004078
| 62
| 62
|
[
"Fe",
"Gd",
"O"
] |
mp-36536
|
mp-36536
|
NaCeS2
|
# generated using pymatgen
data_NaCeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20774404
_cell_length_b 7.20774404
_cell_length_c 7.20774404
_cell_angle_alpha 133.27742904
_cell_angle_beta 133.27742904
_cell_angle_gamma 68.21879714
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCeS2
_chemical_formula_sum 'Na2 Ce2 S4'
_cell_volume 194.99290515
_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 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.75000000 0.25000000 0.50000000 1
Ce Ce2 1 0.25000000 0.75000000 0.50000000 1
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.73642900 0.73642900 0.00000000 1
S S5 1 0.48642900 0.98642900 0.50000000 1
S S6 1 0.26357100 0.26357100 0.00000000 1
S S7 1 0.01357100 0.51357100 0.50000000 1
|
# generated using pymatgen
data_NaCeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71614000
_cell_length_b 5.71614000
_cell_length_c 11.93556800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCeS2
_chemical_formula_sum 'Na4 Ce4 S8'
_cell_volume 389.98581062
_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 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.00000000 0.75000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.00000000 0.50000000 0.25000000 1.0
Ce Ce4 1 0.00000000 0.50000000 0.75000000 1.0
Ce Ce5 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce6 1 0.50000000 0.00000000 0.25000000 1.0
Ce Ce7 1 0.00000000 0.00000000 0.50000000 1.0
S S8 1 0.50000000 0.50000000 0.76357100 1.0
S S9 1 0.00000000 0.50000000 0.51357100 1.0
S S10 1 0.00000000 0.00000000 0.73642900 1.0
S S11 1 0.00000000 0.50000000 0.98642900 1.0
S S12 1 0.00000000 0.00000000 0.26357100 1.0
S S13 1 0.50000000 0.00000000 0.01357100 1.0
S S14 1 0.50000000 0.50000000 0.23642900 1.0
S S15 1 0.50000000 0.00000000 0.48642900 1.0
|
[
[
0,
0,
0
],
[
3.690902262198573,
1.2888523091691213,
1.3372643035414695
],
[
0.5776134609203984,
3.8665569275073652,
1.3372643035279057
],
[
2.1342578615594863,
2.577704618338243,
-2.2666077164653116
],
[
3.1434587654607813,
3.7965928687564285,
0.0698481232086537
],
[
1.5868143648216937,
5.08544517792555,
3.673720143201872
],
[
1.1250569576581904,
1.3588163679200584,
2.6046804838607223
],
[
-0.43158744298089674,
2.6476686770891797,
-0.9991915361460586
]
] |
[
[
5.24754666283766,
0,
-2.266607716451748
],
[
-0.9790309397186887,
5.155409236676486,
-2.266607716478875
],
[
0,
0,
7.20774404
]
] |
[
11,
11,
58,
58,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.974516
| 0
| 0.024804
| 141
| 141
|
[
"Ce",
"Na",
"S"
] |
mp-1206637
|
mp-1206637
|
LiVSe2
|
# generated using pymatgen
data_LiVSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53422557
_cell_length_b 3.53422557
_cell_length_c 6.45915900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999191
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVSe2
_chemical_formula_sum 'Li1 V1 Se2'
_cell_volume 69.87071239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
V V1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.33333300 0.66666700 0.23326900 1
Se Se3 1 0.66666700 0.33333300 0.76673100 1
|
# generated using pymatgen
data_LiVSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53422557
_cell_length_b 3.53422557
_cell_length_c 6.45915900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVSe2
_chemical_formula_sum 'Li1 V1 Se2'
_cell_volume 69.87070678
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
V V1 1 0.00000000 0.00000000 0.00000000 1.0
Se Se2 1 0.33333333 0.66666667 0.23326900 1.0
Se Se3 1 0.66666667 0.33333333 0.76673100 1.0
|
[
[
0,
0,
3.2295795
],
[
0,
0,
0
],
[
1.7671130010830893,
1.0202430005229661,
4.9524374392290005
],
[
1.0757488235140353e-15,
2.0404860010459314,
1.5067215607709994
]
] |
[
[
3.534226002166179,
0,
1.00116474441757e-15
],
[
-1.767113001083089,
3.0607290015688977,
2.1640890158826149e-16
],
[
0,
0,
6.459159
]
] |
[
3,
23,
34,
34
] |
[
1,
1,
1
] | -1.11769
| 0
| 0.040921
| 164
| 164
|
[
"Li",
"Se",
"V"
] |
mp-7211
|
mp-7211
|
CsPrHgSe3
|
# generated using pymatgen
data_CsPrHgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48733253
_cell_length_b 8.48733253
_cell_length_c 11.47397300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.71670666
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPrHgSe3
_chemical_formula_sum 'Cs2 Pr2 Hg2 Se6'
_cell_volume 416.79685011
_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 0.25515500 0.74484500 0.75000000 1
Cs Cs1 1 0.74484500 0.25515500 0.25000000 1
Pr Pr2 1 0.00000000 0.00000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
Hg Hg4 1 0.45853100 0.54146900 0.25000000 1
Hg Hg5 1 0.54146900 0.45853100 0.75000000 1
Se Se6 1 0.06285600 0.93714400 0.25000000 1
Se Se7 1 0.93714400 0.06285600 0.75000000 1
Se Se8 1 0.62137200 0.37862800 0.54963100 1
Se Se9 1 0.62137200 0.37862800 0.95036900 1
Se Se10 1 0.37862800 0.62137200 0.04963100 1
Se Se11 1 0.37862800 0.62137200 0.45036900 1
|
# generated using pymatgen
data_CsPrHgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43388800
_cell_length_b 16.38535600
_cell_length_c 11.47397300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPrHgSe3
_chemical_formula_sum 'Cs4 Pr4 Hg4 Se12'
_cell_volume 833.59369993
_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 0.50000000 0.24484500 0.25000000 1.0
Cs Cs1 1 0.00000000 0.25515500 0.75000000 1.0
Cs Cs2 1 0.00000000 0.74484500 0.25000000 1.0
Cs Cs3 1 0.50000000 0.75515500 0.75000000 1.0
Pr Pr4 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr5 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr6 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.50000000 0.04146900 0.75000000 1.0
Hg Hg9 1 0.00000000 0.45853100 0.25000000 1.0
Hg Hg10 1 0.00000000 0.54146900 0.75000000 1.0
Hg Hg11 1 0.50000000 0.95853100 0.25000000 1.0
Se Se12 1 0.50000000 0.43714400 0.75000000 1.0
Se Se13 1 0.00000000 0.06285600 0.25000000 1.0
Se Se14 1 0.00000000 0.37862800 0.45036900 1.0
Se Se15 1 0.00000000 0.37862800 0.04963100 1.0
Se Se16 1 0.50000000 0.12137200 0.95036900 1.0
Se Se17 1 0.50000000 0.12137200 0.54963100 1.0
Se Se18 1 0.00000000 0.93714400 0.75000000 1.0
Se Se19 1 0.50000000 0.56285600 0.25000000 1.0
Se Se20 1 0.50000000 0.87862800 0.45036900 1.0
Se Se21 1 0.50000000 0.87862800 0.04963100 1.0
Se Se22 1 0.00000000 0.62137200 0.95036900 1.0
Se Se23 1 0.00000000 0.62137200 0.54963100 1.0
|
[
[
2.216943999802487,
4.011872488769571,
2.868493250000003
],
[
8.198011934805261e-16,
4.18080550908534,
8.60547975
],
[
0,
0,
5.7369865
],
[
0,
0,
0
],
[
2.2169439998024862,
0.6794843277860904,
8.60547975
],
[
1.6195267859957417e-15,
7.513193670068821,
2.8684932500000024
],
[
2.2169439998024885,
7.162760061388576,
8.605479750000002
],
[
2.1972810906277257e-19,
1.029917936466336,
2.8684932500000015
],
[
8.267377736361764e-16,
6.203954569943618,
5.167521746037002
],
[
8.267377736361764e-16,
6.203954569943618,
0.5694647539630007
],
[
2.2169439998024867,
1.9887234279112926,
10.904508246037002
],
[
2.2169439998024867,
1.9887234279112926,
6.306451253963001
]
] |
[
[
4.4338879996049725,
0,
1.256018246478828e-15
],
[
-2.2169439998024845,
8.192677997854911,
5.196992308081853e-16
],
[
0,
0,
11.473973
]
] |
[
55,
55,
59,
59,
80,
80,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.466901
| 1.3367
| 0
| 63
| 63
|
[
"Cs",
"Hg",
"Pr",
"Se"
] |
mp-1078716
|
mp-1078716
|
SrMoO3
|
# generated using pymatgen
data_SrMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77399566
_cell_length_b 5.77399566
_cell_length_c 5.77399566
_cell_angle_alpha 121.27370561
_cell_angle_beta 119.92282174
_cell_angle_gamma 88.97091685
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMoO3
_chemical_formula_sum 'Sr2 Mo2 O6'
_cell_volume 134.83919838
_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 0.24521400 0.75000000 0.49521400 1
Sr Sr1 1 0.75478600 0.25000000 0.50478600 1
Mo Mo2 1 0.50000000 0.50000000 0.00000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.67729100 0.75000000 0.92729100 1
O O5 1 0.32270900 0.25000000 0.07270900 1
O O6 1 0.20696800 0.20696800 0.50000000 1
O O7 1 0.79303200 0.29303200 0.00000000 1
O O8 1 0.20696800 0.70696800 0.00000000 1
O O9 1 0.79303200 0.79303200 0.50000000 1
|
# generated using pymatgen
data_SrMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66248000
_cell_length_b 5.78073000
_cell_length_c 8.23866400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMoO3
_chemical_formula_sum 'Sr4 Mo4 O12'
_cell_volume 269.67839658
_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 0.50478600 0.25000000 1.0
Sr Sr1 1 0.00000000 0.49521400 0.75000000 1.0
Sr Sr2 1 0.50000000 0.00478600 0.75000000 1.0
Sr Sr3 1 0.50000000 0.99521400 0.25000000 1.0
Mo Mo4 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo5 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo6 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.57270900 0.75000000 1.0
O O9 1 0.50000000 0.42729100 0.25000000 1.0
O O10 1 0.75000000 0.75000000 0.04303200 1.0
O O11 1 0.75000000 0.25000000 0.95696800 1.0
O O12 1 0.25000000 0.75000000 0.04303200 1.0
O O13 1 0.25000000 0.25000000 0.95696800 1.0
O O14 1 0.00000000 0.07270900 0.25000000 1.0
O O15 1 0.00000000 0.92729100 0.75000000 1.0
O O16 1 0.25000000 0.25000000 0.54303200 1.0
O O17 1 0.25000000 0.75000000 0.45696800 1.0
O O18 1 0.75000000 0.25000000 0.54303200 1.0
O O19 1 0.75000000 0.75000000 0.45696800 1.0
|
[
[
4.914535131592392,
3.5264034675136955,
8.586960121951313
],
[
1.64856773137452,
1.2056647270098844,
2.843854146042913
],
[
3.2815514314834564,
2.36603409726179,
5.715407133997113
],
[
0,
0,
0
],
[
3.9899081165020953,
0.83895310227528,
4.4563837466008325
],
[
2.573194746464817,
3.8931150922483004,
6.974430521393394
],
[
3.9659806411035916,
1.3866474071776336,
7.385909940957306
],
[
5.06463106738856,
3.3454207873459474,
5.4331838488322886
],
[
1.4984717955783518,
1.3866474071776336,
5.997630419161937
],
[
2.597122221863321,
3.3454207873459465,
4.04490432703692
]
] |
[
[
4.935017691050478,
0,
2.7765590435907375
],
[
1.6280851719164344,
4.73206819452358,
2.880259564182195
],
[
0,
0,
5.773995660221293
]
] |
[
38,
38,
42,
42,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.588434
| 0
| 0.009093
| 74
| 74
|
[
"Mo",
"O",
"Sr"
] |
mp-1114456
|
mp-1114456
|
Rb2NaScF6
|
# generated using pymatgen
data_Rb2NaScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18652248
_cell_length_b 6.18652248
_cell_length_c 6.18652248
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaScF6
_chemical_formula_sum 'Rb2 Na1 Sc1 F6'
_cell_volume 167.42672762
_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76676900 0.23323100 0.23323100 1
F F5 1 0.23323100 0.23323100 0.76676900 1
F F6 1 0.23323100 0.76676900 0.76676900 1
F F7 1 0.23323100 0.76676900 0.23323100 1
F F8 1 0.76676900 0.23323100 0.76676900 1
F F9 1 0.76676900 0.76676900 0.23323100 1
|
# generated using pymatgen
data_Rb2NaScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74906400
_cell_length_b 8.74906400
_cell_length_c 8.74906400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaScF6
_chemical_formula_sum 'Rb8 Na4 Sc4 F24'
_cell_volume 669.70690938
_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
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc12 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.23323100 0.00000000 1.0
F F17 1 0.73323100 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.76676900 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73323100 1.0
F F20 1 0.00000000 0.50000000 0.26676900 1.0
F F21 1 0.76676900 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.73323100 0.50000000 1.0
F F23 1 0.73323100 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.26676900 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23323100 1.0
F F26 1 0.00000000 0.00000000 0.76676900 1.0
F F27 1 0.76676900 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.23323100 0.50000000 1.0
F F29 1 0.23323100 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.76676900 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23323100 1.0
F F32 1 0.50000000 0.50000000 0.76676900 1.0
F F33 1 0.26676900 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.73323100 0.00000000 1.0
F F35 1 0.23323100 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.26676900 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73323100 1.0
F F38 1 0.50000000 0.00000000 0.26676900 1.0
F F39 1 0.26676900 0.50000000 0.00000000 1.0
|
[
[
1.7858952095878355,
1.26281861318813,
3.093261240000001
],
[
5.357685628763507,
3.788455839564388,
9.27978372
],
[
3.571790419175672,
2.5256372263762588,
6.186522479999999
],
[
0,
0,
0
],
[
2.618947460842597,
3.8731606608625953,
4.536150064532879
],
[
1.6661045025095227,
1.1781137918899223,
6.18652248
],
[
4.524633377508747,
1.1781137918899223,
7.836894895467119
],
[
2.618947460842596,
3.8731606608625953,
7.836894895467118
],
[
4.524633377508747,
1.1781137918899223,
4.53615006453288
],
[
5.477476335841821,
3.8731606608625953,
6.186522479999999
]
] |
[
[
5.357685628763507,
0,
3.093261239999999
],
[
1.7858952095878347,
5.0512744527525175,
3.093261239999999
],
[
0,
0,
6.18652248
]
] |
[
37,
37,
11,
21,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.577742
| 6.9076
| 0
| 225
| 225
|
[
"F",
"Na",
"Rb",
"Sc"
] |
mp-554921
|
mp-554921
|
Hg(BiS2)2
|
# generated using pymatgen
data_Hg(BiS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54140081
_cell_length_b 7.54140081
_cell_length_c 14.28168265
_cell_angle_alpha 62.41304200
_cell_angle_beta 62.41304200
_cell_angle_gamma 31.58568553
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg(BiS2)2
_chemical_formula_sum 'Hg2 Bi4 S8'
_cell_volume 372.92102979
_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
Hg Hg0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.00000000 0.00000000 0.50000000 1
Bi Bi2 1 0.34835100 0.34835100 0.86390000 1
Bi Bi3 1 0.77648900 0.77648900 0.36859900 1
Bi Bi4 1 0.65164900 0.65164900 0.13610000 1
Bi Bi5 1 0.22351100 0.22351100 0.63140100 1
S S6 1 0.00092300 0.00092300 0.16806800 1
S S7 1 0.69197700 0.69197700 0.93629000 1
S S8 1 0.15611800 0.15611800 0.32961800 1
S S9 1 0.30802300 0.30802300 0.06371000 1
S S10 1 0.99907700 0.99907700 0.83193200 1
S S11 1 0.37136000 0.37136000 0.42759000 1
S S12 1 0.84388200 0.84388200 0.67038200 1
S S13 1 0.62864000 0.62864000 0.57241000 1
|
# generated using pymatgen
data_Hg(BiS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.51345600
_cell_length_b 4.10493600
_cell_length_c 14.28168265
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.76778835
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg(BiS2)2
_chemical_formula_sum 'Hg4 Bi8 S16'
_cell_volume 745.84206021
_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
Hg Hg0 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg1 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg2 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg3 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi4 1 0.65164900 0.00000000 0.86390000 1.0
Bi Bi5 1 0.22351100 0.00000000 0.36859900 1.0
Bi Bi6 1 0.34835100 0.00000000 0.13610000 1.0
Bi Bi7 1 0.77648900 0.00000000 0.63140100 1.0
Bi Bi8 1 0.15164900 0.50000000 0.86390000 1.0
Bi Bi9 1 0.72351100 0.50000000 0.36859900 1.0
Bi Bi10 1 0.84835100 0.50000000 0.13610000 1.0
Bi Bi11 1 0.27648900 0.50000000 0.63140100 1.0
S S12 1 0.49907700 0.50000000 0.16806800 1.0
S S13 1 0.80802300 0.50000000 0.93629000 1.0
S S14 1 0.34388200 0.50000000 0.32961800 1.0
S S15 1 0.19197700 0.50000000 0.06371000 1.0
S S16 1 0.50092300 0.50000000 0.83193200 1.0
S S17 1 0.62864000 0.00000000 0.42759000 1.0
S S18 1 0.65611800 0.50000000 0.67038200 1.0
S S19 1 0.37136000 0.00000000 0.57241000 1.0
S S20 1 0.99907700 0.00000000 0.16806800 1.0
S S21 1 0.30802300 0.00000000 0.93629000 1.0
S S22 1 0.84388200 0.00000000 0.32961800 1.0
S S23 1 0.69197700 0.00000000 0.06371000 1.0
S S24 1 0.00092300 0.00000000 0.83193200 1.0
S S25 1 0.12864000 0.50000000 0.42759000 1.0
S S26 1 0.15611800 0.00000000 0.67038200 1.0
S S27 1 0.87136000 0.50000000 0.57241000 1.0
|
[
[
0,
0,
0
],
[
0.9947597239374422,
3.6266626495192504,
6.621559718740119
],
[
2.285327738506148,
3.1870966297469203,
11.437994456998286
],
[
3.3015073999651223,
0.5688275299264957,
5.236913048350891
],
[
3.7550968945090677,
4.066228669291582,
2.4689523338687263
],
[
2.738917233050093,
6.6844977691120055,
8.670033742516118
],
[
1.6552112258945557,
6.020883784177673,
2.591255152105323
],
[
4.15552099910749,
4.930491391973217,
12.717354528759822
],
[
1.3449576478723364,
2.5977494425494427,
4.4845302958704325
],
[
1.8849036339077243,
2.3228339070652857,
1.1895922621071897
],
[
4.385213407120658,
1.2324415148608272,
11.31569163876169
],
[
3.155028540261026,
6.018011467359254,
6.13077795051476
],
[
4.695466985142878,
4.655575856489057,
9.422416494996577
],
[
2.885396092754189,
1.2353138316792485,
7.77616884035225
]
] |
[
[
4.05090518514033,
0,
0.6638273533867702
],
[
1.9895194478748843,
7.253325299038501,
0.55119021210861
],
[
0,
0,
12.691929225371629
]
] |
[
80,
80,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.583939
| 1.3446
| 0
| 12
| 12
|
[
"Bi",
"Hg",
"S"
] |
mp-608081
|
mp-608081
|
Rb3Pb4Au
|
# generated using pymatgen
data_Rb3Pb4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98171700
_cell_length_b 7.17215400
_cell_length_c 15.67187800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Pb4Au
_chemical_formula_sum 'Rb6 Pb8 Au2'
_cell_volume 784.75282767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.99381100 0.50000000 0.50000000 1
Rb Rb1 1 0.60413900 0.50000000 0.69406300 1
Rb Rb2 1 0.00618900 0.00000000 0.00000000 1
Rb Rb3 1 0.39586100 0.00000000 0.80593700 1
Rb Rb4 1 0.39586100 0.00000000 0.19406300 1
Rb Rb5 1 0.60413900 0.50000000 0.30593700 1
Pb Pb6 1 0.55127900 0.72961900 0.00000000 1
Pb Pb7 1 0.14012300 0.00000000 0.60434500 1
Pb Pb8 1 0.44872100 0.77038100 0.50000000 1
Pb Pb9 1 0.55127900 0.27038100 0.00000000 1
Pb Pb10 1 0.85987700 0.50000000 0.89565500 1
Pb Pb11 1 0.85987700 0.50000000 0.10434500 1
Pb Pb12 1 0.44872100 0.22961900 0.50000000 1
Pb Pb13 1 0.14012300 0.00000000 0.39565500 1
Au Au14 1 0.79275200 0.00000000 0.50000000 1
Au Au15 1 0.20724800 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Rb3Pb4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98171700
_cell_length_b 7.17215400
_cell_length_c 15.67187800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Pb4Au
_chemical_formula_sum 'Rb6 Pb8 Au2'
_cell_volume 784.75282767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.99381100 0.50000000 0.50000000 1.0
Rb Rb1 1 0.60413900 0.50000000 0.69406300 1.0
Rb Rb2 1 0.00618900 0.00000000 0.00000000 1.0
Rb Rb3 1 0.39586100 0.00000000 0.80593700 1.0
Rb Rb4 1 0.39586100 0.00000000 0.19406300 1.0
Rb Rb5 1 0.60413900 0.50000000 0.30593700 1.0
Pb Pb6 1 0.55127900 0.72961900 0.00000000 1.0
Pb Pb7 1 0.14012300 0.00000000 0.60434500 1.0
Pb Pb8 1 0.44872100 0.77038100 0.50000000 1.0
Pb Pb9 1 0.55127900 0.27038100 0.00000000 1.0
Pb Pb10 1 0.85987700 0.50000000 0.89565500 1.0
Pb Pb11 1 0.85987700 0.50000000 0.10434500 1.0
Pb Pb12 1 0.44872100 0.22961900 0.50000000 1.0
Pb Pb13 1 0.14012300 0.00000000 0.39565500 1.0
Au Au14 1 0.79275200 0.00000000 0.50000000 1.0
Au Au15 1 0.20724800 0.50000000 0.00000000 1.0
|
[
[
6.9385071534869995,
3.586077,
7.835939000000001
],
[
4.217927526663,
3.586077,
10.877270660314
],
[
0.043209846513,
0,
2.6458400111896937e-18
],
[
2.763789473337,
0,
12.630546339686
],
[
2.763789473337,
0,
3.0413316603140004
],
[
4.217927526663,
3.586077,
4.794607339686
],
[
3.848873966042999,
5.232939829326,
5.56100709747546e-16
],
[
0.978299131191,
0,
9.471221109910001
],
[
3.1328430339569993,
5.5252911706739996,
7.835939000000001
],
[
3.8488739660429996,
1.9392141706739998,
3.544181804906621e-16
],
[
6.003417868809,
3.586077,
14.03659589009
],
[
6.003417868809,
3.586077,
1.6352821099100003
],
[
3.1328430339569997,
1.646862829326,
7.835939
],
[
0.978299131191,
0,
6.200656890089999
],
[
5.534770115184,
0,
7.835939
],
[
1.4469468848159996,
3.586077,
3.0818382952860454e-16
]
] |
[
[
6.981717,
0,
4.2750686883013307e-16
],
[
-4.391677719545943e-16,
7.172154,
4.391677719545943e-16
],
[
0,
0,
15.671878
]
] |
[
37,
37,
37,
37,
37,
37,
82,
82,
82,
82,
82,
82,
82,
82,
79,
79
] |
[
1,
1,
1
] | -0.125703
| 0.1981
| 0.076234
| 59
| 59
|
[
"Au",
"Pb",
"Rb"
] |
mp-1223808
|
mp-1223808
|
In2SnPb
|
# generated using pymatgen
data_In2SnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30484600
_cell_length_b 3.30484600
_cell_length_c 10.60790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2SnPb
_chemical_formula_sum 'In2 Sn1 Pb1'
_cell_volume 115.85959171
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.49867700 1
In In1 1 0.50000000 0.50000000 0.74719500 1
Sn Sn2 1 0.50000000 0.50000000 0.25240800 1
Pb Pb3 1 0.00000000 0.00000000 0.00172000 1
|
# generated using pymatgen
data_In2SnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30484600
_cell_length_b 3.30484600
_cell_length_c 10.60790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2SnPb
_chemical_formula_sum 'In2 Sn1 Pb1'
_cell_volume 115.85959171
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.49867700 1.0
In In1 1 0.50000000 0.50000000 0.74719500 1.0
Sn Sn2 1 0.50000000 0.50000000 0.25240800 1.0
Pb Pb3 1 0.00000000 0.00000000 0.00172000 1.0
|
[
[
0,
0,
5.289917244331
],
[
1.652423,
1.652423,
7.926172082085001
],
[
1.652423,
1.652423,
2.6775195804240006
],
[
0,
0,
0.01824559316
]
] |
[
[
3.304846,
0,
2.0236345377874668e-16
],
[
-2.0236345377874668e-16,
3.304846,
2.0236345377874668e-16
],
[
0,
0,
10.607903
]
] |
[
49,
49,
50,
82
] |
[
1,
1,
1
] | 0.032529
| 0
| 0.033704
| 99
| 99
|
[
"In",
"Pb",
"Sn"
] |
mp-567809
|
mp-567809
|
AgI
|
# generated using pymatgen
data_AgI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58910300
_cell_length_b 4.58910300
_cell_length_c 6.67318300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgI
_chemical_formula_sum 'Ag2 I2'
_cell_volume 140.53634207
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1
I I2 1 0.00000000 0.50000000 0.72845900 1
I I3 1 0.50000000 0.00000000 0.27154100 1
|
# generated using pymatgen
data_AgI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58910300
_cell_length_b 4.58910300
_cell_length_c 6.67318300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgI
_chemical_formula_sum 'Ag2 I2'
_cell_volume 140.53634207
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1.0
I I2 1 0.00000000 0.50000000 0.72845900 1.0
I I3 1 0.50000000 0.00000000 0.27154100 1.0
|
[
[
0,
0,
0
],
[
2.2945515,
2.2945515,
2.810015149953758e-16
],
[
-1.405007574976879e-16,
2.2945515,
4.8611402149969996
],
[
2.2945515,
0,
1.8120427850029999
]
] |
[
[
4.589103,
0,
2.810015149953758e-16
],
[
-2.810015149953758e-16,
4.589103,
2.810015149953758e-16
],
[
0,
0,
6.673183
]
] |
[
47,
47,
53,
53
] |
[
1,
1,
1
] | -0.44573
| 2.2061
| 0.024783
| 129
| 129
|
[
"Ag",
"I"
] |
mp-28850
|
mp-28850
|
MnAlF5
|
# generated using pymatgen
data_MnAlF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33934019
_cell_length_b 5.33934019
_cell_length_c 9.70182600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.20484362
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAlF5
_chemical_formula_sum 'Mn2 Al2 F10'
_cell_volume 177.02679411
_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 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1
Al Al2 1 0.20673300 0.79326700 0.25000000 1
Al Al3 1 0.79326700 0.20673300 0.75000000 1
F F4 1 0.69427600 0.30572400 0.25000000 1
F F5 1 0.30572400 0.69427600 0.75000000 1
F F6 1 0.92572100 0.07427900 0.61540700 1
F F7 1 0.07427900 0.92572100 0.38459300 1
F F8 1 0.66932000 0.33068000 0.88199700 1
F F9 1 0.33068000 0.66932000 0.11800300 1
F F10 1 0.33068000 0.66932000 0.38199700 1
F F11 1 0.66932000 0.33068000 0.61800300 1
F F12 1 0.92572100 0.07427900 0.88459300 1
F F13 1 0.07427900 0.92572100 0.11540700 1
|
# generated using pymatgen
data_MnAlF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63438000
_cell_length_b 10.04119000
_cell_length_c 9.70182600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAlF5
_chemical_formula_sum 'Mn4 Al4 F20'
_cell_volume 354.05358843
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1.0
Al Al4 1 0.50000000 0.29326700 0.75000000 1.0
Al Al5 1 0.00000000 0.20673300 0.25000000 1.0
Al Al6 1 0.00000000 0.79326700 0.75000000 1.0
Al Al7 1 0.50000000 0.70673300 0.25000000 1.0
F F8 1 0.00000000 0.30572400 0.75000000 1.0
F F9 1 0.50000000 0.19427600 0.25000000 1.0
F F10 1 0.00000000 0.07427900 0.11540700 1.0
F F11 1 0.50000000 0.42572100 0.88459300 1.0
F F12 1 0.00000000 0.33068000 0.38199700 1.0
F F13 1 0.50000000 0.16932000 0.61800300 1.0
F F14 1 0.50000000 0.16932000 0.88199700 1.0
F F15 1 0.00000000 0.33068000 0.11800300 1.0
F F16 1 0.00000000 0.07427900 0.38459300 1.0
F F17 1 0.50000000 0.42572100 0.61540700 1.0
F F18 1 0.50000000 0.80572400 0.75000000 1.0
F F19 1 0.00000000 0.69427600 0.25000000 1.0
F F20 1 0.50000000 0.57427900 0.11540700 1.0
F F21 1 0.00000000 0.92572100 0.88459300 1.0
F F22 1 0.50000000 0.83068000 0.38199700 1.0
F F23 1 0.00000000 0.66932000 0.61800300 1.0
F F24 1 0.00000000 0.66932000 0.88199700 1.0
F F25 1 0.50000000 0.83068000 0.11800300 1.0
F F26 1 0.50000000 0.57427900 0.38459300 1.0
F F27 1 0.00000000 0.92572100 0.61540700 1.0
|
[
[
1.8171900006172494,
2.8460568944211854e-17,
4.850913000000001
],
[
1.8171900006172494,
2.8460568944211854e-17,
5.147680316456993e-16
],
[
1.8171900006172497,
2.944749668441521,
7.276369500000001
],
[
-2.8653014446698066e-16,
2.0758453327715727,
2.4254565000000006
],
[
-2.2465247539047797e-16,
3.0698327723017442,
7.276369500000001
],
[
1.81719000061725,
1.9507622289113504,
2.425456500000001
],
[
-9.91335910623285e-16,
0.7458495521902142,
3.731254366818
],
[
1.8171900006172503,
4.27474544902288,
5.970571633182002
],
[
-2.3893773925092574e-16,
3.320420710002292,
1.1448445734780004
],
[
1.8171900006172501,
1.7001742912108027,
8.556981426522002
],
[
1.8171900006172501,
1.7001742912108027,
5.995757573478002
],
[
-2.3893773925092574e-16,
3.320420710002292,
3.706068426522001
],
[
-9.91335910623285e-16,
0.7458495521902142,
1.1196586331820007
],
[
1.8171900006172503,
4.27474544902288,
8.582167366818002
]
] |
[
[
3.6343800012345,
0,
1.0295360632913986e-15
],
[
-1.8171900006172497,
5.020595001213095,
3.26940293662116e-16
],
[
0,
0,
9.701826
]
] |
[
25,
25,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.47489
| 4.4654
| 0.008889
| 63
| 63
|
[
"Al",
"F",
"Mn"
] |
mp-6922
|
mp-6922
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10620454
_cell_length_b 5.10620454
_cell_length_c 5.59048200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000695
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si3 O6'
_cell_volume 126.23397819
_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
Si Si0 1 0.00000000 0.50000000 0.66666700 1
Si Si1 1 0.50000000 0.50000000 0.33333300 1
Si Si2 1 0.50000000 0.00000000 0.00000000 1
O O3 1 0.79171900 0.58343900 0.50000000 1
O O4 1 0.20828100 0.79171900 0.83333300 1
O O5 1 0.58343900 0.79171900 0.16666700 1
O O6 1 0.20828100 0.41656100 0.50000000 1
O O7 1 0.79171900 0.20828100 0.83333300 1
O O8 1 0.41656100 0.20828100 0.16666700 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10620454
_cell_length_b 5.10620454
_cell_length_c 5.59048200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si3 O6'
_cell_volume 126.23398721
_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
Si Si0 1 0.00000000 0.50000000 0.66666667 1.0
Si Si1 1 0.50000000 0.50000000 0.33333333 1.0
Si Si2 1 0.50000000 0.00000000 0.00000000 1.0
O O3 1 0.79171950 0.58343900 0.50000000 1.0
O O4 1 0.20828050 0.79171950 0.83333333 1.0
O O5 1 0.58343900 0.79171950 0.16666667 1.0
O O6 1 0.20828050 0.41656100 0.50000000 1.0
O O7 1 0.79171950 0.20828050 0.83333333 1.0
O O8 1 0.41656100 0.20828050 0.16666667 1.0
|
[
[
-1.2765510008993062,
2.2110515017027836,
1.8634940000000002
],
[
-1.3322676295501878e-15,
4.422103003405567,
3.7269880000000013
],
[
1.2765510008993048,
2.2110515017027836,
5.590482000000001
],
[
-0.957816640790764,
3.5010673898562565,
2.7952410000000003
],
[
2.55310200179861,
2.5800229321009374,
0.9317488634940013
],
[
1.5952853610078477,
0.9210356135493112,
4.658733136506
],
[
3.510918642589374,
0.9210356135493116,
2.795241000000001
],
[
-5.945998271743199e-16,
1.8420800713046304,
0.9317488634940004
],
[
0.9578166407907623,
3.5010673898562557,
4.658733136506001
]
] |
[
[
5.106204003597222,
0,
1.4464698700852952e-15
],
[
-2.5531020017986124,
4.422103003405567,
3.1266485228513416e-16
],
[
0,
0,
5.590482
]
] |
[
14,
14,
14,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.254496
| 5.5369
| 0.012683
| 180
| 180
|
[
"O",
"Si"
] |
mp-6951
|
mp-6951
|
RbCdF3
|
# generated using pymatgen
data_RbCdF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50292800
_cell_length_b 4.50292800
_cell_length_c 4.50292800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCdF3
_chemical_formula_sum 'Rb1 Cd1 F3'
_cell_volume 91.30299176
_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 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.00000000 0.50000000 0.50000000 1
F F3 1 0.50000000 0.00000000 0.50000000 1
F F4 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_RbCdF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50292800
_cell_length_b 4.50292800
_cell_length_c 4.50292800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCdF3
_chemical_formula_sum 'Rb1 Cd1 F3'
_cell_volume 91.30299176
_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 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.00000000 0.50000000 0.50000000 1.0
F F3 1 0.50000000 0.00000000 0.50000000 1.0
F F4 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.251464,
2.251464,
2.2514640000000004
],
[
-1.378624090497748e-16,
2.251464,
2.251464
],
[
2.251464,
0,
2.251464
],
[
2.251464,
2.251464,
2.757248180995496e-16
]
] |
[
[
4.502928,
0,
2.757248180995496e-16
],
[
-2.757248180995496e-16,
4.502928,
2.757248180995496e-16
],
[
0,
0,
4.502928
]
] |
[
37,
48,
9,
9,
9
] |
[
1,
1,
1
] | -2.705741
| 3.6432
| 0
| 221
| 221
|
[
"Rb",
"Cd",
"F"
] |
mp-1113067
|
mp-1113067
|
Cs2ScInCl6
|
# generated using pymatgen
data_Cs2ScInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88807313
_cell_length_b 7.88807313
_cell_length_c 7.88807313
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScInCl6
_chemical_formula_sum 'Cs2 Sc1 In1 Cl6'
_cell_volume 347.05458541
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.77512200 0.22487800 0.22487800 1
Cl Cl5 1 0.22487800 0.22487800 0.77512200 1
Cl Cl6 1 0.22487800 0.77512200 0.77512200 1
Cl Cl7 1 0.22487800 0.77512200 0.22487800 1
Cl Cl8 1 0.77512200 0.22487800 0.77512200 1
Cl Cl9 1 0.77512200 0.77512200 0.22487800 1
|
# generated using pymatgen
data_Cs2ScInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.15542000
_cell_length_b 11.15542000
_cell_length_c 11.15542000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScInCl6
_chemical_formula_sum 'Cs8 Sc4 In4 Cl24'
_cell_volume 1388.21834219
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22487800 0.00000000 1.0
Cl Cl17 1 0.72487800 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77512200 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72487800 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27512200 1.0
Cl Cl21 1 0.77512200 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72487800 0.50000000 1.0
Cl Cl23 1 0.72487800 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27512200 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22487800 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77512200 1.0
Cl Cl27 1 0.77512200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22487800 0.50000000 1.0
Cl Cl29 1 0.22487800 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77512200 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22487800 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77512200 1.0
Cl Cl33 1 0.27512200 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72487800 0.00000000 1.0
Cl Cl35 1 0.22487800 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27512200 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72487800 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27512200 1.0
Cl Cl39 1 0.27512200 0.50000000 0.00000000 1.0
|
[
[
2.2770905724964776,
1.6101461851882188,
3.9440365650000015
],
[
6.831271717489431,
4.83043855556465,
11.832109694999998
],
[
0,
0,
0
],
[
4.554181144992954,
3.2202923703764346,
7.8880731299999995
],
[
3.3012257200202026,
4.9922389254218436,
5.71789067432814
],
[
2.0482702950474505,
1.448345815331024,
7.8880731299999995
],
[
5.8071365699657065,
1.448345815331024,
10.05825558567186
],
[
3.301225720020201,
4.9922389254218436,
10.058255585671859
],
[
5.8071365699657065,
1.448345815331024,
5.717890674328141
],
[
7.060091994938456,
4.9922389254218436,
7.8880731299999995
]
] |
[
[
6.8312717174894315,
0,
3.9440365649999993
],
[
2.2770905724964754,
6.4405847407528665,
3.944036564999999
],
[
0,
0,
7.8880731299999995
]
] |
[
55,
55,
21,
49,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.216745
| 2.838
| 0.005676
| 225
| 225
|
[
"Cl",
"Cs",
"In",
"Sc"
] |
mp-1106202
|
mp-1106202
|
Ce2Zn5Sn
|
# generated using pymatgen
data_Ce2Zn5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51837379
_cell_length_b 8.51837379
_cell_length_c 8.93571400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.84910918
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Zn5Sn
_chemical_formula_sum 'Ce4 Zn10 Sn2'
_cell_volume 325.67741914
_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 0.20773100 0.79226900 0.25000000 1
Ce Ce1 1 0.79226900 0.20773100 0.75000000 1
Ce Ce2 1 0.00000000 0.00000000 0.50000000 1
Ce Ce3 1 0.00000000 0.00000000 0.00000000 1
Zn Zn4 1 0.81428400 0.18571600 0.39394700 1
Zn Zn5 1 0.18571600 0.81428400 0.60605300 1
Zn Zn6 1 0.81428400 0.18571600 0.10605300 1
Zn Zn7 1 0.18571600 0.81428400 0.89394700 1
Zn Zn8 1 0.65698000 0.34302000 0.48343300 1
Zn Zn9 1 0.34302000 0.65698000 0.51656700 1
Zn Zn10 1 0.65698000 0.34302000 0.01656700 1
Zn Zn11 1 0.34302000 0.65698000 0.98343300 1
Zn Zn12 1 0.39493400 0.60506600 0.25000000 1
Zn Zn13 1 0.60506600 0.39493400 0.75000000 1
Sn Sn14 1 0.55636600 0.44363400 0.25000000 1
Sn Sn15 1 0.44363400 0.55636600 0.75000000 1
|
# generated using pymatgen
data_Ce2Zn5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43110000
_cell_length_b 16.45041400
_cell_length_c 8.93571400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Zn5Sn
_chemical_formula_sum 'Ce8 Zn20 Sn4'
_cell_volume 651.35483849
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.29226900 0.75000000 1.0
Ce Ce1 1 0.00000000 0.20773100 0.25000000 1.0
Ce Ce2 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce3 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce4 1 0.00000000 0.79226900 0.75000000 1.0
Ce Ce5 1 0.50000000 0.70773100 0.25000000 1.0
Ce Ce6 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce7 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn8 1 0.00000000 0.18571600 0.60605300 1.0
Zn Zn9 1 0.50000000 0.31428400 0.39394700 1.0
Zn Zn10 1 0.00000000 0.18571600 0.89394700 1.0
Zn Zn11 1 0.50000000 0.31428400 0.10605300 1.0
Zn Zn12 1 0.00000000 0.34302000 0.51656700 1.0
Zn Zn13 1 0.50000000 0.15698000 0.48343300 1.0
Zn Zn14 1 0.00000000 0.34302000 0.98343300 1.0
Zn Zn15 1 0.50000000 0.15698000 0.01656700 1.0
Zn Zn16 1 0.50000000 0.10506600 0.75000000 1.0
Zn Zn17 1 0.00000000 0.39493400 0.25000000 1.0
Zn Zn18 1 0.50000000 0.68571600 0.60605300 1.0
Zn Zn19 1 0.00000000 0.81428400 0.39394700 1.0
Zn Zn20 1 0.50000000 0.68571600 0.89394700 1.0
Zn Zn21 1 0.00000000 0.81428400 0.10605300 1.0
Zn Zn22 1 0.50000000 0.84302000 0.51656700 1.0
Zn Zn23 1 0.00000000 0.65698000 0.48343300 1.0
Zn Zn24 1 0.50000000 0.84302000 0.98343300 1.0
Zn Zn25 1 0.00000000 0.65698000 0.01656700 1.0
Zn Zn26 1 0.00000000 0.60506600 0.75000000 1.0
Zn Zn27 1 0.50000000 0.89493400 0.25000000 1.0
Sn Sn28 1 0.00000000 0.44363400 0.75000000 1.0
Sn Sn29 1 0.50000000 0.05636600 0.25000000 1.0
Sn Sn30 1 0.50000000 0.94363400 0.75000000 1.0
Sn Sn31 1 0.00000000 0.55636600 0.25000000 1.0
|
[
[
2.2155500002651753,
4.807946050419027,
6.7017855000000015
],
[
8.582594934077625e-17,
3.4172609513824432,
2.2339285000000006
],
[
0,
0,
4.467857
],
[
0,
0,
0
],
[
4.0496523797905257e-17,
3.0551050870931244,
5.415516276842001
],
[
2.2155500002651753,
5.170101914708346,
3.5201977231580033
],
[
4.0496523797905257e-17,
3.0551050870931244,
7.988054723158002
],
[
2.2155500002651753,
5.170101914708346,
0.947659276842001
],
[
-3.903305874030958e-16,
5.64282101151588,
4.615894973838001
],
[
2.2155500002651753,
2.58238599028559,
4.319819026162001
],
[
-3.903305874030958e-16,
5.64282101151588,
8.787676026162002
],
[
2.2155500002651753,
2.58238599028559,
0.148037973838001
],
[
2.2155500002651753,
1.7283791977025462,
6.7017855000000015
],
[
-4.2009073766665885e-16,
6.496827804098924,
2.233928500000001
],
[
-4.750452852275824e-16,
7.297962966074387,
6.7017855000000015
],
[
2.215550000265176,
0.9272440357270837,
2.233928500000001
]
] |
[
[
4.431100000530351,
0,
1.2552284706186342e-15
],
[
-2.215550000265176,
8.22520700180147,
5.215999597932104e-16
],
[
0,
0,
8.935714
]
] |
[
58,
58,
58,
58,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
50,
50
] |
[
1,
1,
1
] | -0.468176
| 0
| 0
| 63
| 63
|
[
"Ce",
"Sn",
"Zn"
] |
mp-1095130
|
mp-1095130
|
DySiAg
|
# generated using pymatgen
data_DySiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05486002
_cell_length_b 7.05486002
_cell_length_c 4.19685000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000016
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySiAg
_chemical_formula_sum 'Dy3 Si3 Ag3'
_cell_volume 180.89679820
_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
Dy Dy0 1 0.41919000 0.41919000 0.50000000 1
Dy Dy1 1 0.58081000 0.00000000 0.50000000 1
Dy Dy2 1 0.00000000 0.58081000 0.50000000 1
Si Si3 1 0.66666700 0.33333300 0.00000000 1
Si Si4 1 0.33333300 0.66666700 0.00000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Ag Ag6 1 0.75023700 0.75023700 0.00000000 1
Ag Ag7 1 0.24976300 0.00000000 0.00000000 1
Ag Ag8 1 0.00000000 0.24976300 0.00000000 1
|
# generated using pymatgen
data_DySiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05486002
_cell_length_b 7.05486002
_cell_length_c 4.19685000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySiAg
_chemical_formula_sum 'Dy3 Si3 Ag3'
_cell_volume 180.89679864
_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
Dy Dy0 1 0.41919000 0.41919000 0.50000000 1.0
Dy Dy1 1 0.58081000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.00000000 0.58081000 0.50000000 1.0
Si Si3 1 0.66666667 0.33333333 0.00000000 1.0
Si Si4 1 0.33333333 0.66666667 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.75023700 0.75023700 0.00000000 1.0
Ag Ag7 1 0.24976300 0.00000000 0.00000000 1.0
Ag Ag8 1 0.00000000 0.24976300 0.00000000 1.0
|
[
[
2.0984250000000015,
3.5485678800853604,
-2.048766614198629
],
[
2.098425000000001,
2.5611201075273877,
1.4786633930438966
],
[
2.098425,
2.2952066001300132e-16,
4.0975332482162
],
[
7.797120063194719e-16,
2.036562662537583,
3.527430015687156
],
[
1.5594240126389437e-15,
4.073125325075166,
1.1374311288117426e-8
],
[
2.098425,
0,
1.2849147297503924e-16
],
[
5.842296295031103e-16,
1.525974000850122,
6.173838522673694
],
[
1.7549063894553044e-15,
4.583713986762625,
2.646408521212514
],
[
4.19685,
7.502353280542695e-17,
1.76204300317526
]
] |
[
[
4.19685,
0,
2.569829459500785e-16
],
[
2.339136018958415e-15,
6.109687987612748,
-3.527429992938532
],
[
0,
0,
7.05486002
]
] |
[
66,
66,
66,
14,
14,
14,
47,
47,
47
] |
[
1,
1,
1
] | -0.574011
| 0
| 0
| 189
| 189
|
[
"Ag",
"Dy",
"Si"
] |
mp-1185695
|
mp-1185695
|
MgAu5
|
# generated using pymatgen
data_MgAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64451327
_cell_length_b 5.64451327
_cell_length_c 5.64451372
_cell_angle_alpha 53.51278761
_cell_angle_beta 53.51278761
_cell_angle_gamma 53.51278566
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAu5
_chemical_formula_sum 'Mg1 Au5'
_cell_volume 107.86191660
_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 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.66615100 0.33384900 1
Au Au2 1 0.66615100 0.33384900 0.00000000 1
Au Au3 1 0.33384900 0.00000000 0.66615100 1
Au Au4 1 0.83277900 0.83277900 0.83277900 1
Au Au5 1 0.16722100 0.16722100 0.16722100 1
|
# generated using pymatgen
data_MgAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08229818
_cell_length_b 5.08229818
_cell_length_c 14.46566692
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAu5
_chemical_formula_sum 'Mg3 Au15'
_cell_volume 323.58574146
_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 0.66666667 0.33333333 0.83333333 1.0
Mg Mg1 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Au Au3 1 0.00000000 0.66615100 0.00000000 1.0
Au Au4 1 0.66615100 0.00000000 0.00000000 1.0
Au Au5 1 0.33384900 0.33384900 0.00000000 1.0
Au Au6 1 0.00000000 0.00000000 0.83277900 1.0
Au Au7 1 0.33333333 0.66666667 0.83388767 1.0
Au Au8 1 0.66666667 0.99948433 0.33333333 1.0
Au Au9 1 0.33281767 0.33333333 0.33333333 1.0
Au Au10 1 0.00051567 0.66718233 0.33333333 1.0
Au Au11 1 0.66666667 0.33333333 0.16611233 1.0
Au Au12 1 0.00000000 0.00000000 0.16722100 1.0
Au Au13 1 0.33333333 0.33281767 0.66666667 1.0
Au Au14 1 0.99948433 0.66666667 0.66666667 1.0
Au Au15 1 0.66718233 0.00051567 0.66666667 1.0
Au Au16 1 0.33333333 0.66666667 0.49944567 1.0
Au Au17 1 0.66666667 0.33333333 0.50055433 1.0
|
[
[
3.1152006114969955,
2.10540027948496,
5.110298229886398
],
[
4.715351078234464,
4.210800558969919,
3.8122224164775917
],
[
2.6423583473675394,
2.8050290031583716,
2.288041369886398
],
[
0.5649630731357941,
1.4057715558115487,
0.763860323295204
],
[
5.188547300083713,
3.5066662786984115,
6.64250929426161
],
[
1.0418539229102781,
0.7041342802715091,
3.578087165511187
]
] |
[
[
4.538129947250184,
0,
2.2880413698863977
],
[
1.692271275743807,
4.21080055896992,
2.288041369886398
],
[
0,
0,
5.64451372
]
] |
[
12,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.253064
| 0
| 0.022363
| 155
| 155
|
[
"Au",
"Mg"
] |
mp-23407
|
mp-23407
|
Hg(IO3)2
|
# generated using pymatgen
data_Hg(IO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62413500
_cell_length_b 5.97066300
_cell_length_c 9.16421828
_cell_angle_alpha 77.59548956
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg(IO3)2
_chemical_formula_sum 'Hg2 I4 O12'
_cell_volume 300.54884511
_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
Hg Hg0 1 0.74513700 0.93267700 0.17322000 1
Hg Hg1 1 0.24513700 0.06732300 0.82678000 1
I I2 1 0.26940200 0.57835400 0.14966100 1
I I3 1 0.76940200 0.42164600 0.85033900 1
I I4 1 0.23793300 0.73237000 0.57222800 1
I I5 1 0.73793300 0.26763000 0.42777200 1
O O6 1 0.93342000 0.51184900 0.34949200 1
O O7 1 0.43342000 0.48815100 0.65050800 1
O O8 1 0.49876200 0.66398400 0.00614900 1
O O9 1 0.99876200 0.33601600 0.99385100 1
O O10 1 0.42046800 0.70838900 0.29246500 1
O O11 1 0.92046800 0.29161100 0.70753500 1
O O12 1 0.93486300 0.02889200 0.41207900 1
O O13 1 0.43486300 0.97110800 0.58792100 1
O O14 1 0.57575200 0.16966500 0.93354400 1
O O15 1 0.07575200 0.83033500 0.06645600 1
O O16 1 0.56334300 0.23965500 0.25972400 1
O O17 1 0.06334300 0.76034500 0.74027600 1
|
# generated using pymatgen
data_Hg(IO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97066300
_cell_length_b 5.62413500
_cell_length_c 9.16421828
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.40451044
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg(IO3)2
_chemical_formula_sum 'Hg2 I4 O12'
_cell_volume 300.54884523
_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
Hg Hg0 1 0.93267700 0.75486300 0.82678000 1.0
Hg Hg1 1 0.06732300 0.25486300 0.17322000 1.0
I I2 1 0.57835400 0.23059800 0.85033900 1.0
I I3 1 0.42164600 0.73059800 0.14966100 1.0
I I4 1 0.73237000 0.26206700 0.42777200 1.0
I I5 1 0.26763000 0.76206700 0.57222800 1.0
O O6 1 0.51184900 0.56658000 0.65050800 1.0
O O7 1 0.48815100 0.06658000 0.34949200 1.0
O O8 1 0.66398400 0.00123800 0.99385100 1.0
O O9 1 0.33601600 0.50123800 0.00614900 1.0
O O10 1 0.70838900 0.07953200 0.70753500 1.0
O O11 1 0.29161100 0.57953200 0.29246500 1.0
O O12 1 0.02889200 0.56513700 0.58792100 1.0
O O13 1 0.97110800 0.06513700 0.41207900 1.0
O O14 1 0.16966500 0.92424800 0.06645600 1.0
O O15 1 0.83033500 0.42424800 0.93354400 1.0
O O16 1 0.23965500 0.93665700 0.74027600 1.0
O O17 1 0.76034500 0.43665700 0.25972400 1.0
|
[
[
1.4333839185049997,
0.3925792692854867,
1.5010793410219647
],
[
4.245451418505,
5.438700817541995,
6.380567612096649
],
[
4.108981782730001,
2.4587359234904596,
0.8307350023088516
],
[
1.2969142827299995,
3.3725441633370217,
7.050911950809763
],
[
4.285967687045,
1.5606254896376384,
4.9007677337145745
],
[
1.473900187045,
4.270654597189843,
2.98087921940404
],
[
0.37445490829999967,
2.846545205664922,
2.5767324993252854
],
[
3.186522408299999,
2.98473488116256,
5.30491445379333
],
[
2.8190301791300003,
1.959403409655423,
-0.37461370876965533
],
[
0.006962679129999546,
3.8718766771720587,
8.256260661888271
],
[
3.25936620482,
1.700465417399848,
2.3062011920569927
],
[
0.44729870482,
4.130814669427632,
5.575445761061623
],
[
0.36633928149499967,
5.662802742558862,
2.5308666284989916
],
[
3.178406781495,
0.16847734426861977,
5.350780324619622
],
[
2.3860280254799995,
4.841915950895896,
7.490237127278266
],
[
5.198095525479999,
0.9893641359315838,
0.39140982584035017
],
[
2.455817916694999,
4.433784657618842,
1.4049707330170933
],
[
5.267885416695,
1.3974954292086392,
6.476676220101522
]
] |
[
[
5.624135,
0,
3.4437894628612996e-16
],
[
-3.570629246632488e-16,
5.831280086827482,
-1.2825713268813852
],
[
0,
0,
9.16421828
]
] |
[
80,
80,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.805131
| 2.714
| 0
| 4
| 4
|
[
"Hg",
"I",
"O"
] |
mp-1104180
|
mp-1104180
|
Pr2Te5
|
# generated using pymatgen
data_Pr2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.65240897
_cell_length_b 22.65240897
_cell_length_c 4.46476600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 168.68764995
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Te5
_chemical_formula_sum 'Pr4 Te10'
_cell_volume 449.39934022
_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 0.09771400 0.90228600 0.25000000 1
Pr Pr1 1 0.90228600 0.09771400 0.75000000 1
Pr Pr2 1 0.30675600 0.69324400 0.25000000 1
Pr Pr3 1 0.69324400 0.30675600 0.75000000 1
Te Te4 1 0.95861600 0.04138400 0.25000000 1
Te Te5 1 0.04138400 0.95861600 0.75000000 1
Te Te6 1 0.54183900 0.45816100 0.25000000 1
Te Te7 1 0.45816100 0.54183900 0.75000000 1
Te Te8 1 0.74998600 0.25001400 0.25000000 1
Te Te9 1 0.25001400 0.74998600 0.75000000 1
Te Te10 1 0.17258600 0.82741400 0.25000000 1
Te Te11 1 0.82741400 0.17258600 0.75000000 1
Te Te12 1 0.38019300 0.61980700 0.25000000 1
Te Te13 1 0.61980700 0.38019300 0.75000000 1
|
# generated using pymatgen
data_Pr2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46518000
_cell_length_b 45.08424000
_cell_length_c 4.46476600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Te5
_chemical_formula_sum 'Pr8 Te20'
_cell_volume 898.79868045
_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 0.50000000 0.40228600 0.75000000 1.0
Pr Pr1 1 0.00000000 0.09771400 0.25000000 1.0
Pr Pr2 1 0.50000000 0.19324400 0.75000000 1.0
Pr Pr3 1 0.00000000 0.30675600 0.25000000 1.0
Pr Pr4 1 0.00000000 0.90228600 0.75000000 1.0
Pr Pr5 1 0.50000000 0.59771400 0.25000000 1.0
Pr Pr6 1 0.00000000 0.69324400 0.75000000 1.0
Pr Pr7 1 0.50000000 0.80675600 0.25000000 1.0
Te Te8 1 0.00000000 0.04138400 0.75000000 1.0
Te Te9 1 0.50000000 0.45861600 0.25000000 1.0
Te Te10 1 0.00000000 0.45816100 0.75000000 1.0
Te Te11 1 0.50000000 0.04183900 0.25000000 1.0
Te Te12 1 0.00000000 0.25001400 0.75000000 1.0
Te Te13 1 0.50000000 0.24998600 0.25000000 1.0
Te Te14 1 0.50000000 0.32741400 0.75000000 1.0
Te Te15 1 0.00000000 0.17258600 0.25000000 1.0
Te Te16 1 0.50000000 0.11980700 0.75000000 1.0
Te Te17 1 0.00000000 0.38019300 0.25000000 1.0
Te Te18 1 0.50000000 0.54138400 0.75000000 1.0
Te Te19 1 0.00000000 0.95861600 0.25000000 1.0
Te Te20 1 0.50000000 0.95816100 0.75000000 1.0
Te Te21 1 0.00000000 0.54183900 0.25000000 1.0
Te Te22 1 0.50000000 0.75001400 0.75000000 1.0
Te Te23 1 0.00000000 0.74998600 0.25000000 1.0
Te Te24 1 0.00000000 0.82741400 0.75000000 1.0
Te Te25 1 0.50000000 0.67258600 0.25000000 1.0
Te Te26 1 0.00000000 0.61980700 0.75000000 1.0
Te Te27 1 0.50000000 0.88019300 0.25000000 1.0
|
[
[
3.348574500000001,
4.009253834062208,
17.82841421122078
],
[
1.1161915000000002,
0.4341863102625487,
4.383912812932714
],
[
3.348574500000001,
3.080388219412272,
8.449800069530946
],
[
1.1161915000000004,
1.3630519249124853,
13.762526954622551
],
[
3.3485745,
0.18388732693273466,
1.8566822343820424
],
[
1.1161915000000016,
4.259552817392021,
20.355644789771446
],
[
3.3485745000000007,
2.0358109799639754,
20.555272307817358
],
[
1.116191500000001,
2.407629164360782,
1.6570547163361342
],
[
3.3485745000000002,
1.1109222442432096,
11.216812104842292
],
[
1.1161915000000013,
3.3325179000815472,
10.995514919311203
],
[
3.348574500000001,
3.6765645835763245,
14.46930169786652
],
[
1.1161915000000002,
0.7668755607484327,
7.7430253262869755
],
[
3.3485745000000007,
2.7540753055334948,
5.1550684523282975
],
[
1.1161915000000007,
1.6893648387912619,
17.0572585718252
]
] |
[
[
4.464766,
0,
2.7338806954209656e-16
],
[
1.7012015852117212e-15,
4.443440144324757,
-0.44008194584650523
],
[
0,
0,
22.65240897
]
] |
[
59,
59,
59,
59,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.389296
| 0
| 0.033756
| 63
| 63
|
[
"Pr",
"Te"
] |
mp-754332
|
mp-754332
|
LiFe7(OF3)3
|
# generated using pymatgen
data_LiFe7(OF3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44956828
_cell_length_b 5.72286781
_cell_length_c 9.55733517
_cell_angle_alpha 85.78955832
_cell_angle_beta 71.93454104
_cell_angle_gamma 117.61620899
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe7(OF3)3
_chemical_formula_sum 'Li1 Fe7 O3 F9'
_cell_volume 242.60129623
_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 0.85724900 0.63357800 0.93189100 1
Fe Fe1 1 0.13625300 0.34494100 0.07990400 1
Fe Fe2 1 0.18449400 0.90386400 0.57619500 1
Fe Fe3 1 0.32311500 0.89005200 0.17153200 1
Fe Fe4 1 0.63351600 0.62820700 0.32460400 1
Fe Fe5 1 0.35955800 0.36572700 0.66537500 1
Fe Fe6 1 0.87929800 0.13889500 0.43576100 1
Fe Fe7 1 0.65559000 0.12352600 0.80876400 1
O O8 1 0.01985900 0.01209900 0.23322500 1
O O9 1 0.27118700 0.29349600 0.47266200 1
O O10 1 0.55999100 0.11571000 0.62623100 1
F F11 1 0.06615000 0.52848000 0.72266700 1
F F12 1 0.43156600 0.88278900 0.36209200 1
F F13 1 0.54097900 0.63524700 0.11640900 1
F F14 1 0.24349400 0.75699200 0.97301100 1
F F15 1 0.74523400 0.22371900 0.01526800 1
F F16 1 0.77846400 0.72492500 0.54313500 1
F F17 1 0.43525100 0.36604200 0.87240800 1
F F18 1 0.93423500 0.95757300 0.79540700 1
F F19 1 0.94451700 0.47413700 0.27346200 1
|
# generated using pymatgen
data_LiFe7(OF3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44956828
_cell_length_b 5.72286781
_cell_length_c 9.42008530
_cell_angle_alpha 69.96135580
_cell_angle_beta 74.69936950
_cell_angle_gamma 62.38379101
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe7(OF3)3
_chemical_formula_sum 'Li1 Fe7 O3 F9'
_cell_volume 242.60129641
_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 0.78914000 0.36642200 0.06810900 1.0
Fe Fe1 1 0.21615700 0.65505900 0.92009600 1.0
Fe Fe2 1 0.76068900 0.09613600 0.42380500 1.0
Fe Fe3 1 0.49464700 0.10994800 0.82846800 1.0
Fe Fe4 1 0.95812000 0.37179300 0.67539600 1.0
Fe Fe5 1 0.02493300 0.63427300 0.33462500 1.0
Fe Fe6 1 0.31505900 0.86110500 0.56423900 1.0
Fe Fe7 1 0.46435400 0.87647400 0.19123600 1.0
O O8 1 0.25308400 0.98790100 0.76677500 1.0
O O9 1 0.74384900 0.70650400 0.52733800 1.0
O O10 1 0.18622200 0.88429000 0.37376900 1.0
F F11 1 0.78881700 0.47152000 0.27733300 1.0
F F12 1 0.79365800 0.11721100 0.63790800 1.0
F F13 1 0.65738800 0.36475300 0.88359100 1.0
F F14 1 0.21650500 0.24300800 0.02698900 1.0
F F15 1 0.76050200 0.77628100 0.98473200 1.0
F F16 1 0.32159900 0.27507500 0.45686500 1.0
F F17 1 0.30765900 0.63395800 0.12759200 1.0
F F18 1 0.72964200 0.04242700 0.20459300 1.0
F F19 1 0.21797900 0.52586300 0.72653800 1.0
|
[
[
2.633286950038066,
2.738225280715599,
1.5252478235825264
],
[
5.386137735913688,
2.0572680719643683,
9.197436164254151
],
[
2.564102100087603,
2.3246361693303266,
4.665982836487421
],
[
2.9151620176791257,
0.2982141650339615,
7.763254230188481
],
[
2.72936029864263,
4.613888945183399,
7.693914975878437
],
[
5.394461684898349,
0.15060822552751169,
3.2216243247042384
],
[
5.240513794355818,
2.7827123801922014,
6.148256845679653
],
[
5.3658594142040466,
4.5145181202830695,
3.259167694780164
],
[
4.713684346984136,
1.1879561545659867,
7.505243477632832
],
[
3.406879922990137,
3.7100410537491935,
6.063903531329868
],
[
6.3816343466641055,
3.59277273024589,
4.669456027421522
],
[
1.8099380436417607,
1.2161534311799238,
2.960936069772769
],
[
1.7671125150948674,
1.1858109727799708,
6.266141377841778
],
[
3.8399089396832844,
3.639816615237202,
9.32561645275791
],
[
6.1852945297561,
3.53496419715003,
1.4593469586034218
],
[
1.9322965885723682,
1.1572698859926525,
9.449247745873432
],
[
4.400051754523444,
1.2980528883964007,
4.684208271805604
],
[
4.398278675088596,
1.1546695189066676,
1.6120067276042844
],
[
3.4496963479987,
3.6462279486112106,
3.0772696359739258
],
[
6.223453451290855,
3.6201710113864807,
7.918739494521984
]
] |
[
[
5.448669262218841,
0,
0.09898337907820924
],
[
2.6250431931840676,
4.842396808163843,
1.5529189795146452
],
[
0,
0,
9.194800185627859
]
] |
[
3,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.254267
| 2.3048
| 0.062082
| 1
| 1
|
[
"F",
"Fe",
"Li",
"O"
] |
mp-1178397
|
mp-1178397
|
CsGaO2
|
# generated using pymatgen
data_CsGaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01650290
_cell_length_b 6.01650290
_cell_length_c 6.01650290
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGaO2
_chemical_formula_sum 'Cs2 Ga2 O4'
_cell_volume 153.99882010
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.75000000 0.75000000 0.75000000 1
O O4 1 0.12500000 0.62500000 0.62500000 1
O O5 1 0.62500000 0.62500000 0.62500000 1
O O6 1 0.62500000 0.12500000 0.62500000 1
O O7 1 0.62500000 0.62500000 0.12500000 1
|
# generated using pymatgen
data_CsGaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50862000
_cell_length_b 8.50862000
_cell_length_c 8.50862000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGaO2
_chemical_formula_sum 'Cs8 Ga8 O16'
_cell_volume 615.99528024
_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
Cs Cs0 1 0.50000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs5 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs7 1 0.75000000 0.75000000 0.75000000 1.0
Ga Ga8 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga9 1 0.25000000 0.25000000 0.25000000 1.0
Ga Ga10 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga11 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga13 1 0.75000000 0.25000000 0.75000000 1.0
Ga Ga14 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga15 1 0.75000000 0.75000000 0.25000000 1.0
O O16 1 0.37500000 0.62500000 0.87500000 1.0
O O17 1 0.12500000 0.12500000 0.12500000 1.0
O O18 1 0.37500000 0.37500000 0.12500000 1.0
O O19 1 0.12500000 0.87500000 0.87500000 1.0
O O20 1 0.37500000 0.12500000 0.37500000 1.0
O O21 1 0.12500000 0.62500000 0.62500000 1.0
O O22 1 0.37500000 0.87500000 0.62500000 1.0
O O23 1 0.12500000 0.37500000 0.37500000 1.0
O O24 1 0.87500000 0.62500000 0.37500000 1.0
O O25 1 0.62500000 0.12500000 0.62500000 1.0
O O26 1 0.87500000 0.37500000 0.62500000 1.0
O O27 1 0.62500000 0.87500000 0.37500000 1.0
O O28 1 0.87500000 0.12500000 0.87500000 1.0
O O29 1 0.62500000 0.62500000 0.12500000 1.0
O O30 1 0.87500000 0.87500000 0.12500000 1.0
O O31 1 0.62500000 0.37500000 0.87500000 1.0
|
[
[
0,
0,
0
],
[
5.210444353342746,
3.6843405352438117,
9.024754350000002
],
[
3.473629568895164,
2.4562270234958747,
6.016502900000001
],
[
1.7368147844475825,
1.2281135117479383,
3.0082514500000013
],
[
2.605222176671373,
1.8421702676219058,
7.5206286250000005
],
[
5.210444353342746,
1.8421702676219058,
6.016502900000001
],
[
2.605222176671373,
1.8421702676219058,
4.512377175000001
],
[
3.473629568895164,
4.29839729111778,
6.016502900000001
]
] |
[
[
5.210444353342746,
0,
3.0082514500000013
],
[
1.7368147844475823,
4.912454046991749,
3.008251450000001
],
[
0,
0,
6.0165029
]
] |
[
55,
55,
31,
31,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.070298
| 2.7969
| 0.030829
| 227
| 227
|
[
"Cs",
"Ga",
"O"
] |
mp-10251
|
mp-10251
|
LiDyO2
|
# generated using pymatgen
data_LiDyO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15780500
_cell_length_b 6.26878900
_cell_length_c 6.35684217
_cell_angle_alpha 60.11879508
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiDyO2
_chemical_formula_sum 'Li4 Dy4 O8'
_cell_volume 212.76504366
_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 0.34283500 0.29554700 0.92982200 1
Li Li1 1 0.84283500 0.70445300 0.57017800 1
Li Li2 1 0.65716500 0.70445300 0.07017800 1
Li Li3 1 0.15716500 0.29554700 0.42982200 1
Dy Dy4 1 0.86885400 0.23121600 0.02448400 1
Dy Dy5 1 0.63114600 0.23121600 0.52448400 1
Dy Dy6 1 0.13114600 0.76878400 0.97551600 1
Dy Dy7 1 0.36885400 0.76878400 0.47551600 1
O O8 1 0.60801900 0.45083200 0.73572700 1
O O9 1 0.82513200 0.98737700 0.85159100 1
O O10 1 0.10801900 0.54916800 0.76427300 1
O O11 1 0.39198100 0.54916800 0.26427300 1
O O12 1 0.17486800 0.01262300 0.14840900 1
O O13 1 0.32513200 0.01262300 0.64840900 1
O O14 1 0.67486800 0.98737700 0.35159100 1
O O15 1 0.89198100 0.45083200 0.23572700 1
|
# generated using pymatgen
data_LiDyO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26878900
_cell_length_b 6.15780500
_cell_length_c 6.35684217
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.88120492
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiDyO2
_chemical_formula_sum 'Li4 Dy4 O8'
_cell_volume 212.76504356
_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 0.29554700 0.65716500 0.07017800 1.0
Li Li1 1 0.70445300 0.15716500 0.42982200 1.0
Li Li2 1 0.70445300 0.34283500 0.92982200 1.0
Li Li3 1 0.29554700 0.84283500 0.57017800 1.0
Dy Dy4 1 0.23121600 0.13114600 0.97551600 1.0
Dy Dy5 1 0.23121600 0.36885400 0.47551600 1.0
Dy Dy6 1 0.76878400 0.86885400 0.02448400 1.0
Dy Dy7 1 0.76878400 0.63114600 0.52448400 1.0
O O8 1 0.45083200 0.39198100 0.26427300 1.0
O O9 1 0.98737700 0.17486800 0.14840900 1.0
O O10 1 0.54916800 0.89198100 0.23572700 1.0
O O11 1 0.54916800 0.60801900 0.73572700 1.0
O O12 1 0.01262300 0.82513200 0.85159100 1.0
O O13 1 0.01262300 0.67486800 0.35159100 1.0
O O14 1 0.98737700 0.32513200 0.64840900 1.0
O O15 1 0.45083200 0.10801900 0.76427300 1.0
|
[
[
2.111111077175,
1.2312181437118213,
5.187880668363729
],
[
5.190013577175,
1.5003424163293138,
2.761822063183065
],
[
4.046693922825,
4.23190297637045,
-1.937688366114316
],
[
0.9677914228249997,
3.9627787037529574,
0.48837023906634675
],
[
5.35023350547,
1.3969200704050373,
-0.6312760634136985
],
[
3.8864739945299993,
4.128480630446172,
0.9938200877110064
],
[
0.8075714945299999,
4.066201049677236,
3.88146836566311
],
[
2.27133100547,
1.3346404896360988,
2.2563722145384046
],
[
3.744062438295,
1.019194413041428,
4.079624172272585
],
[
5.08100195526,
4.583383799873183,
2.806642844298252
],
[
0.6651599382949998,
1.7123661469997067,
3.8700785592742073
],
[
2.4137425617049995,
4.443926707040843,
-0.8294318700231728
],
[
1.0768030447399999,
0.8797373202090885,
0.4435494579511592
],
[
2.0020994552599998,
3.611297880250224,
2.0686456090758654
],
[
4.15570554474,
1.8518232398320473,
1.1815466931735465
],
[
5.492645061705,
3.750754973082565,
-0.6198862570247964
]
] |
[
[
6.157805,
0,
3.7705680915117836e-16
],
[
-3.3451968965315287e-16,
5.463121120082272,
-3.074414278172675
],
[
0,
0,
6.324606580422087
]
] |
[
3,
3,
3,
3,
66,
66,
66,
66,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.284567
| 4.3417
| 0.007044
| 14
| 14
|
[
"Dy",
"Li",
"O"
] |
mp-1216980
|
mp-1216980
|
U4CuTe12
|
# generated using pymatgen
data_U4CuTe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41086921
_cell_length_b 7.41086921
_cell_length_c 11.29919626
_cell_angle_alpha 71.18475136
_cell_angle_beta 71.18475136
_cell_angle_gamma 69.40342128
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4CuTe12
_chemical_formula_sum 'U4 Cu1 Te12'
_cell_volume 534.33151252
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.80836500 0.80836500 0.83941500 1
U U1 1 0.31242600 0.31242600 0.84060800 1
U U2 1 0.68999700 0.19307500 0.15930400 1
U U3 1 0.19307500 0.68999700 0.15930400 1
Cu Cu4 1 0.81397200 0.81397200 0.53435100 1
Te Te5 1 0.00905300 0.00905300 0.32480900 1
Te Te6 1 0.50094200 0.50094200 0.32965000 1
Te Te7 1 0.48748800 0.99525300 0.67272600 1
Te Te8 1 0.99525300 0.48748800 0.67272600 1
Te Te9 1 0.25785400 0.25785400 0.33470000 1
Te Te10 1 0.75424100 0.75424100 0.33127400 1
Te Te11 1 0.24409000 0.74147800 0.66850500 1
Te Te12 1 0.74147800 0.24409000 0.66850500 1
Te Te13 1 0.02293700 0.02293700 0.93966000 1
Te Te14 1 0.52349900 0.52349900 0.93770400 1
Te Te15 1 0.47817600 0.97845300 0.06057900 1
Te Te16 1 0.97845300 0.47817600 0.06057900 1
|
# generated using pymatgen
data_U4CuTe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.18535200
_cell_length_b 8.43807600
_cell_length_c 11.29919626
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.09747472
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4CuTe12
_chemical_formula_sum 'U8 Cu2 Te24'
_cell_volume 1068.66302417
_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 0.69163500 0.50000000 0.83941500 1.0
U U1 1 0.18757400 0.50000000 0.84060800 1.0
U U2 1 0.05846400 0.25153900 0.15930400 1.0
U U3 1 0.05846400 0.74846100 0.15930400 1.0
U U4 1 0.19163500 0.00000000 0.83941500 1.0
U U5 1 0.68757400 0.00000000 0.84060800 1.0
U U6 1 0.55846400 0.75153900 0.15930400 1.0
U U7 1 0.55846400 0.24846100 0.15930400 1.0
Cu Cu8 1 0.68602800 0.50000000 0.53435100 1.0
Cu Cu9 1 0.18602800 0.00000000 0.53435100 1.0
Te Te10 1 0.49094700 0.50000000 0.32480900 1.0
Te Te11 1 0.99905800 0.50000000 0.32965000 1.0
Te Te12 1 0.75862950 0.75388250 0.67272600 1.0
Te Te13 1 0.75862950 0.24611750 0.67272600 1.0
Te Te14 1 0.24214600 0.50000000 0.33470000 1.0
Te Te15 1 0.74575900 0.50000000 0.33127400 1.0
Te Te16 1 0.00721600 0.74869400 0.66850500 1.0
Te Te17 1 0.00721600 0.25130600 0.66850500 1.0
Te Te18 1 0.47706300 0.50000000 0.93966000 1.0
Te Te19 1 0.97650100 0.50000000 0.93770400 1.0
Te Te20 1 0.77168550 0.75013850 0.06057900 1.0
Te Te21 1 0.77168550 0.24986150 0.06057900 1.0
Te Te22 1 0.99094700 0.00000000 0.32480900 1.0
Te Te23 1 0.49905800 0.00000000 0.32965000 1.0
Te Te24 1 0.25862950 0.25388250 0.67272600 1.0
Te Te25 1 0.25862950 0.74611750 0.67272600 1.0
Te Te26 1 0.74214600 0.00000000 0.33470000 1.0
Te Te27 1 0.24575900 0.00000000 0.33127400 1.0
Te Te28 1 0.50721600 0.24869400 0.66850500 1.0
Te Te29 1 0.50721600 0.75130600 0.66850500 1.0
Te Te30 1 0.97706300 0.00000000 0.93966000 1.0
Te Te31 1 0.47650100 0.00000000 0.93770400 1.0
Te Te32 1 0.27168550 0.25013850 0.06057900 1.0
Te Te33 1 0.27168550 0.74986150 0.06057900 1.0
|
[
[
1.716032656399777,
1.2918710987276476,
2.730548829287948
],
[
6.157014312058967,
4.635150044806864,
5.087792134086837
],
[
6.261819060929932,
2.089826577706927,
12.168798842975553
],
[
3.7399286513736127,
5.439732232320854,
12.168798842975553
],
[
1.6658236908953874,
1.2540725689676053,
6.150723852830015
],
[
8.87362649182764,
6.680281731786293,
12.366111680758213
],
[
4.468911344157173,
3.364305094522516,
9.960049126759161
],
[
1.0274884186114928,
3.4550026902763284,
4.934252477790524
],
[
3.6044072988550035,
0.032001002456024295,
4.934252477790525
],
[
6.645689836493692,
5.003036858800995,
11.065014911530493
],
[
2.200696478222415,
1.6567378054750326,
8.73086115018694
],
[
3.279836047290178,
5.095824260908582,
6.170257435910093
],
[
5.804091417405407,
1.7427771554531737,
6.170257435910092
],
[
8.749299529626295,
6.586685372380471,
5.352420266597816
],
[
4.266920326699976,
3.212241346386739,
2.981699051736895
],
[
1.1634017795689366,
3.517777776619386,
11.913432800163868
],
[
3.7023188901448574,
0.1452550242089621,
11.913432800163868
]
] |
[
[
7.014857994574038,
0,
2.390135929960206
],
[
1.9398353359750617,
6.741310818627325,
2.390135929960206
],
[
0,
0,
11.29919626
]
] |
[
92,
92,
92,
92,
29,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.806217
| 0
| 0
| 8
| 8
|
[
"Cu",
"Te",
"U"
] |
mp-568673
|
mp-568673
|
Y(SiRu)2
|
# generated using pymatgen
data_Y(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62776231
_cell_length_b 5.62776231
_cell_length_c 5.62776231
_cell_angle_alpha 136.31551059
_cell_angle_beta 136.31551059
_cell_angle_gamma 63.49292631
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(SiRu)2
_chemical_formula_sum 'Y1 Si2 Ru2'
_cell_volume 83.92487371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.63197600 0.63197600 0.00000000 1
Si Si2 1 0.36802400 0.36802400 0.00000000 1
Ru Ru3 1 0.75000000 0.25000000 0.50000000 1
Ru Ru4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Y(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18764400
_cell_length_b 4.18764400
_cell_length_c 9.57152600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(SiRu)2
_chemical_formula_sum 'Y2 Si4 Ru4'
_cell_volume 167.84974732
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.86802400 1.0
Si Si3 1 0.00000000 0.00000000 0.63197600 1.0
Si Si4 1 0.00000000 0.00000000 0.36802400 1.0
Si Si5 1 0.50000000 0.50000000 0.13197600 1.0
Ru Ru6 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.50000000 0.25000000 1.0
Ru Ru9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.061836174511561,
2.4245922570154836,
-0.48380672365083177
],
[
1.2006867290663616,
1.4119335873448777,
2.995523739367581
],
[
2.7591409325838288,
0.9591314610900905,
1.2558585078447617
],
[
0.5033819709940948,
2.877394383270271,
1.255858507871987
]
] |
[
[
3.887020413378695,
0,
-1.5580226471688503
],
[
-0.624497509800772,
3.836525844360361,
-1.5580226471144003
],
[
0,
0,
5.62776231
]
] |
[
39,
14,
14,
44,
44
] |
[
1,
1,
1
] | -0.888055
| 0
| 0
| 139
| 139
|
[
"Y",
"Si",
"Ru"
] |
mp-1221647
|
mp-1221647
|
MnCr
|
# generated using pymatgen
data_MnCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46355442
_cell_length_b 2.46355442
_cell_length_c 3.98486400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.92683266
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCr
_chemical_formula_sum 'Mn1 Cr1'
_cell_volume 22.73657789
_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
|
# generated using pymatgen
data_MnCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82864999
_cell_length_b 4.03424599
_cell_length_c 3.98486400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCr
_chemical_formula_sum 'Mn2 Cr2'
_cell_volume 45.47315561
_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 0.50000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0.8119630651462457,
1.1580290060512712,
1.9924320000000002
],
[
0,
0,
0
]
] |
[
[
2.4635544199999995,
0,
1.5084920174891567e-16
],
[
-0.8396282897075076,
2.3160580121025425,
1.5084920174891572e-16
],
[
0,
0,
3.984864
]
] |
[
25,
24
] |
[
1,
1,
1
] | 0.066858
| 0
| 0.066858
| 65
| 65
|
[
"Cr",
"Mn"
] |
mp-20174
|
mp-20174
|
Ni3Sn4
|
# generated using pymatgen
data_Ni3Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47249458
_cell_length_b 6.47249458
_cell_length_c 5.27045436
_cell_angle_alpha 75.60505407
_cell_angle_beta 75.60505407
_cell_angle_gamma 36.87322882
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Sn4
_chemical_formula_sum 'Ni3 Sn4'
_cell_volume 127.85789357
_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
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.78413600 0.78413600 0.33650000 1
Ni Ni2 1 0.21586400 0.21586400 0.66350000 1
Sn Sn3 1 0.57172900 0.57172900 0.68744300 1
Sn Sn4 1 0.42827100 0.42827100 0.31255700 1
Sn Sn5 1 0.82817200 0.82817200 0.81221600 1
Sn Sn6 1 0.17182800 0.17182800 0.18778400 1
|
# generated using pymatgen
data_Ni3Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.28057600
_cell_length_b 4.09392200
_cell_length_c 5.27045436
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.19201198
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Sn4
_chemical_formula_sum 'Ni6 Sn8'
_cell_volume 255.71578709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.28413600 0.50000000 0.66350000 1.0
Ni Ni2 1 0.21586400 0.00000000 0.33650000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.78413600 0.00000000 0.66350000 1.0
Ni Ni5 1 0.71586400 0.50000000 0.33650000 1.0
Sn Sn6 1 0.07172900 0.50000000 0.31255700 1.0
Sn Sn7 1 0.42827100 0.00000000 0.68744300 1.0
Sn Sn8 1 0.32817200 0.50000000 0.18778400 1.0
Sn Sn9 1 0.17182800 0.00000000 0.81221600 1.0
Sn Sn10 1 0.57172900 0.00000000 0.31255700 1.0
Sn Sn11 1 0.92827100 0.50000000 0.68744300 1.0
Sn Sn12 1 0.82817200 0.00000000 0.18778400 1.0
Sn Sn13 1 0.67182800 0.50000000 0.81221600 1.0
|
[
[
0,
0,
0
],
[
0.6913905684069596,
1.7115291806575812,
2.073970735657851
],
[
2.755612101985577,
3.374738815353059,
1.7935407399651395
],
[
1.3630462159435226,
3.4965193299815427,
4.08874244514149
],
[
2.0839564544490146,
1.5897486660290976,
-0.221230969518499
],
[
0.31257322186899406,
4.131148246647779,
0.9376288085622303
],
[
3.1344294485235427,
0.9551197493628621,
2.929882667060758
]
] |
[
[
3.8837977898813696,
0,
-1.2947247110852012
],
[
-0.43679511948883226,
5.0862679960106405,
-1.3102583932918093
],
[
0,
0,
6.47249458
]
] |
[
28,
28,
28,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.22278
| 0
| 0
| 12
| 12
|
[
"Ni",
"Sn"
] |
mp-542587
|
mp-542587
|
Ge3Pt2
|
# generated using pymatgen
data_Ge3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45144900
_cell_length_b 6.31267400
_cell_length_c 16.61627600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge3Pt2
_chemical_formula_sum 'Ge12 Pt8'
_cell_volume 362.03330066
_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 0.25000000 0.94146900 0.42887300 1
Ge Ge1 1 0.25000000 0.84132400 0.73140100 1
Ge Ge2 1 0.75000000 0.05853100 0.57112700 1
Ge Ge3 1 0.25000000 0.55853100 0.92887300 1
Ge Ge4 1 0.75000000 0.41488800 0.38744300 1
Ge Ge5 1 0.25000000 0.58511200 0.61255700 1
Ge Ge6 1 0.75000000 0.44146900 0.07112700 1
Ge Ge7 1 0.75000000 0.34132400 0.76859900 1
Ge Ge8 1 0.75000000 0.15867600 0.26859900 1
Ge Ge9 1 0.25000000 0.65867600 0.23140100 1
Ge Ge10 1 0.75000000 0.08511200 0.88744300 1
Ge Ge11 1 0.25000000 0.91488800 0.11255700 1
Pt Pt12 1 0.25000000 0.20632000 0.67041000 1
Pt Pt13 1 0.25000000 0.19569600 0.99319000 1
Pt Pt14 1 0.25000000 0.29368000 0.17041000 1
Pt Pt15 1 0.75000000 0.69569600 0.50681000 1
Pt Pt16 1 0.25000000 0.30430400 0.49319000 1
Pt Pt17 1 0.75000000 0.70632000 0.82959000 1
Pt Pt18 1 0.75000000 0.79368000 0.32959000 1
Pt Pt19 1 0.75000000 0.80430400 0.00681000 1
|
# generated using pymatgen
data_Ge3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45144900
_cell_length_b 6.31267400
_cell_length_c 16.61627600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge3Pt2
_chemical_formula_sum 'Ge12 Pt8'
_cell_volume 362.03330066
_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 0.25000000 0.94146900 0.42887300 1.0
Ge Ge1 1 0.25000000 0.84132400 0.73140100 1.0
Ge Ge2 1 0.75000000 0.05853100 0.57112700 1.0
Ge Ge3 1 0.25000000 0.55853100 0.92887300 1.0
Ge Ge4 1 0.75000000 0.41488800 0.38744300 1.0
Ge Ge5 1 0.25000000 0.58511200 0.61255700 1.0
Ge Ge6 1 0.75000000 0.44146900 0.07112700 1.0
Ge Ge7 1 0.75000000 0.34132400 0.76859900 1.0
Ge Ge8 1 0.75000000 0.15867600 0.26859900 1.0
Ge Ge9 1 0.25000000 0.65867600 0.23140100 1.0
Ge Ge10 1 0.75000000 0.08511200 0.88744300 1.0
Ge Ge11 1 0.25000000 0.91488800 0.11255700 1.0
Pt Pt12 1 0.25000000 0.20632000 0.67041000 1.0
Pt Pt13 1 0.25000000 0.19569600 0.99319000 1.0
Pt Pt14 1 0.25000000 0.29368000 0.17041000 1.0
Pt Pt15 1 0.75000000 0.69569600 0.50681000 1.0
Pt Pt16 1 0.25000000 0.30430400 0.49319000 1.0
Pt Pt17 1 0.75000000 0.70632000 0.82959000 1.0
Pt Pt18 1 0.75000000 0.79368000 0.32959000 1.0
Pt Pt19 1 0.75000000 0.80430400 0.00681000 1.0
|
[
[
0.8628622499999997,
5.943186878106,
7.126272136948
],
[
0.8628622499999997,
5.311004140376,
12.153160882676
],
[
2.58858675,
0.369487121894,
9.490003863052001
],
[
0.8628622499999998,
3.5258241218940003,
15.434410136948
],
[
2.58858675,
2.619052690512,
6.437859822268
],
[
0.8628622499999998,
3.693621309488,
10.178416177732
],
[
2.58858675,
2.786849878106,
1.1818658630520003
],
[
2.58858675,
2.154667140376,
12.771253117324001
],
[
2.58858675,
1.0016698596240001,
4.463115117324
],
[
0.8628622499999998,
4.158006859624001,
3.845022882676
],
[
2.58858675,
0.537284309488,
14.745997822267999
],
[
0.8628622499999997,
5.775389690512,
1.8702781777320003
],
[
0.8628622499999999,
1.30243089968,
11.139717593159999
],
[
0.8628622499999999,
1.2353650511040002,
16.50311916044
],
[
0.8628622499999999,
1.8539061003200001,
2.8315795931600003
],
[
2.5885867499999997,
4.391702051104,
8.42129483956
],
[
0.8628622499999999,
1.9209719488960002,
8.19498116044
],
[
2.5885867499999997,
4.45876789968,
13.78469640684
],
[
2.5885867499999997,
5.01024310032,
5.47655840684
],
[
2.5885867499999997,
5.077308948896,
0.11315683956000047
]
] |
[
[
3.451449,
0,
2.1134029851351668e-16
],
[
-3.8653980040803594e-16,
6.312674,
3.8653980040803594e-16
],
[
0,
0,
16.616276
]
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.412468
| 0
| 0
| 62
| 62
|
[
"Ge",
"Pt"
] |
mp-1222892
|
mp-1222892
|
LaNi5H6
|
# generated using pymatgen
data_LaNi5H6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41090732
_cell_length_b 5.41090732
_cell_length_c 4.06915500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999168
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNi5H6
_chemical_formula_sum 'La1 Ni5 H6'
_cell_volume 103.17514588
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.87882900 1
Ni Ni1 1 0.66666700 0.33333300 0.99368400 1
Ni Ni2 1 0.33333300 0.66666700 0.99368400 1
Ni Ni3 1 0.50000000 0.50000000 0.50420900 1
Ni Ni4 1 0.00000000 0.50000000 0.50420900 1
Ni Ni5 1 0.50000000 0.00000000 0.50420900 1
H H6 1 0.79546000 0.20454000 0.29039200 1
H H7 1 0.40908100 0.20454000 0.29039200 1
H H8 1 0.79546000 0.59091900 0.29039200 1
H H9 1 0.20454000 0.79546000 0.29039200 1
H H10 1 0.20454000 0.40908100 0.29039200 1
H H11 1 0.59091900 0.79546000 0.29039200 1
|
# generated using pymatgen
data_LaNi5H6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41090732
_cell_length_b 5.41090732
_cell_length_c 4.06915500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNi5H6
_chemical_formula_sum 'La1 Ni5 H6'
_cell_volume 103.17513724
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.87882900 1.0
Ni Ni1 1 0.66666667 0.33333333 0.99368400 1.0
Ni Ni2 1 0.33333333 0.66666667 0.99368400 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50420900 1.0
Ni Ni4 1 0.00000000 0.50000000 0.50420900 1.0
Ni Ni5 1 0.50000000 0.00000000 0.50420900 1.0
H H6 1 0.79546000 0.20454000 0.29039200 1.0
H H7 1 0.40908000 0.20454000 0.29039200 1.0
H H8 1 0.79546000 0.59092000 0.29039200 1.0
H H9 1 0.20454000 0.79546000 0.29039200 1.0
H H10 1 0.20454000 0.40908000 0.29039200 1.0
H H11 1 0.59092000 0.79546000 0.29039200 1.0
|
[
[
0.4930635805050006,
0,
3.0191436782079116e-17
],
[
0.02570078298000055,
1.5619945298352742,
2.7054534331806077
],
[
0.02570078298000115,
3.1239890596705484,
-4.536387861170556e-7
],
[
2.0174504266050013,
2.342991794752911,
4.058180149770911
],
[
2.0174504266050017,
4.685983589505822,
-6.804581786923336e-7
],
[
2.017450426605001,
2.342991794752911,
1.352726489770911
],
[
2.887504941240001,
0.9584710833975211,
1.660120335668285
],
[
2.8875049412400013,
2.7690367367271915,
2.705450552450674
],
[
2.887504941240001,
0.9584710833975211,
3.7507812950625645
],
[
2.887504941240002,
3.7275125061083014,
1.0453326438735373
],
[
2.887504941240002,
3.7275125061083014,
-1.0453283155207431
],
[
2.8875049412400013,
1.9169468527786313,
0.0000024270911477657417
]
] |
[
[
4.069155,
0,
2.491638822992224e-16
],
[
1.794061009446734e-15,
4.685983589505822,
-2.705454340458179
],
[
0,
0,
5.410907320000001
]
] |
[
57,
28,
28,
28,
28,
28,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.245727
| 0
| 0.073218
| 183
| 183
|
[
"H",
"La",
"Ni"
] |
mp-582635
|
mp-582635
|
U6Co
|
# generated using pymatgen
data_U6Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66916903
_cell_length_b 7.66916903
_cell_length_c 7.66916903
_cell_angle_alpha 96.49741736
_cell_angle_beta 96.49741736
_cell_angle_gamma 140.68579398
_symmetry_Int_Tables_number 1
_chemical_formula_structural U6Co
_chemical_formula_sum 'U12 Co2'
_cell_volume 269.13143074
_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 0.89520900 0.21676500 0.11197300 1
U U1 1 0.40596300 0.90596300 0.31192700 1
U U2 1 0.09403700 0.40596300 0.50000000 1
U U3 1 0.10479100 0.78323500 0.88802700 1
U U4 1 0.59403700 0.09403700 0.68807300 1
U U5 1 0.21676500 0.10479100 0.32155600 1
U U6 1 0.78323500 0.89520900 0.67844400 1
U U7 1 0.60479100 0.71676500 0.32155600 1
U U8 1 0.71676500 0.39520900 0.11197300 1
U U9 1 0.39520900 0.28323500 0.67844400 1
U U10 1 0.90596300 0.59403700 0.50000000 1
U U11 1 0.28323500 0.60479100 0.88802700 1
Co Co12 1 0.25000000 0.25000000 0.00000000 1
Co Co13 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_U6Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21377600
_cell_length_b 10.21377600
_cell_length_c 5.15966800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U6Co
_chemical_formula_sum 'U24 Co4'
_cell_volume 538.26286222
_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
U U0 1 0.21676450 0.89520850 0.00000000 1.0
U U1 1 0.40596350 0.90596350 0.50000000 1.0
U U2 1 0.40596350 0.09403650 0.00000000 1.0
U U3 1 0.78323550 0.10479150 0.00000000 1.0
U U4 1 0.59403650 0.09403650 0.50000000 1.0
U U5 1 0.60479150 0.71676450 0.50000000 1.0
U U6 1 0.39520850 0.28323550 0.50000000 1.0
U U7 1 0.21676450 0.10479150 0.50000000 1.0
U U8 1 0.39520850 0.71676450 0.00000000 1.0
U U9 1 0.78323550 0.89520850 0.50000000 1.0
U U10 1 0.59403650 0.90596350 0.00000000 1.0
U U11 1 0.60479150 0.28323550 0.00000000 1.0
U U12 1 0.71676450 0.39520850 0.50000000 1.0
U U13 1 0.90596350 0.40596350 0.00000000 1.0
U U14 1 0.90596350 0.59403650 0.50000000 1.0
U U15 1 0.28323550 0.60479150 0.50000000 1.0
U U16 1 0.09403650 0.59403650 0.00000000 1.0
U U17 1 0.10479150 0.21676450 0.00000000 1.0
U U18 1 0.89520850 0.78323550 0.00000000 1.0
U U19 1 0.71676450 0.60479150 0.00000000 1.0
U U20 1 0.89520850 0.21676450 0.50000000 1.0
U U21 1 0.28323550 0.39520850 0.00000000 1.0
U U22 1 0.09403650 0.40596350 0.50000000 1.0
U U23 1 0.10479150 0.78323550 0.50000000 1.0
Co Co24 1 0.00000000 0.00000000 0.75000000 1.0
Co Co25 1 0.00000000 0.00000000 0.25000000 1.0
Co Co26 1 0.50000000 0.50000000 0.25000000 1.0
Co Co27 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
0.7812189188576687,
0.8086947905183298,
5.482158881697447
],
[
3.6442297852912033,
2.252808622810955,
5.136330312496199
],
[
5.616796804923601,
3.6111151372131225,
7.283317118470424
],
[
6.507245510693799,
6.413535483907915,
4.790503478954591
],
[
3.644234644260265,
4.969421651615291,
5.136332048155838
],
[
4.58693678102869,
2.322351478123406,
2.4972352326665455
],
[
2.701527648522777,
4.89987879630284,
7.775427127985491
],
[
2.7015276485296313,
2.3223514781234056,
7.775427127987939
],
[
1.6482740833045413,
0.8086947905183297,
3.05484299418287
],
[
4.586936781021837,
4.89987879630284,
2.4972352326640967
],
[
1.6716676246278683,
3.6111151372131225,
2.989345242181612
],
[
5.640190346246927,
6.413535483907915,
7.2178193664691666
],
[
3.6442322147661317,
7.222230274426245,
8.970915695322589
],
[
6.073720357956356,
7.222230274426244,
9.83874680554222
]
] |
[
[
4.858976286380448,
0,
1.7356622204392649
],
[
2.4294881431710196,
7.222230274426245,
0.867831110212772
],
[
0,
0,
7.66916903
]
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
27,
27
] |
[
1,
1,
1
] | -0.035855
| 0
| 0.040777
| 140
| 140
|
[
"Co",
"U"
] |
mp-27124
|
mp-27124
|
Cu4(BiS2)5
|
# generated using pymatgen
data_Cu4(BiS2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00650424
_cell_length_b 9.00650424
_cell_length_c 12.91255899
_cell_angle_alpha 73.02444896
_cell_angle_beta 73.02444896
_cell_angle_gamma 25.01699025
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu4(BiS2)5
_chemical_formula_sum 'Cu4 Bi5 S10'
_cell_volume 422.67239163
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.90377900 0.90377900 0.51301700 1
Cu Cu1 1 0.09622100 0.09622100 0.48698300 1
Cu Cu2 1 0.71330900 0.71330900 0.94522500 1
Cu Cu3 1 0.28669100 0.28669100 0.05477500 1
Bi Bi4 1 0.41159100 0.41159100 0.77518500 1
Bi Bi5 1 0.58840900 0.58840900 0.22481500 1
Bi Bi6 1 0.19827600 0.19827600 0.66233300 1
Bi Bi7 1 0.80172400 0.80172400 0.33766700 1
Bi Bi8 1 0.00000000 0.00000000 0.00000000 1
S S9 1 0.97778300 0.97778300 0.63341200 1
S S10 1 0.02221700 0.02221700 0.36658800 1
S S11 1 0.84656400 0.84656400 0.97170900 1
S S12 1 0.15343600 0.15343600 0.02829100 1
S S13 1 0.33602500 0.33602500 0.50336900 1
S S14 1 0.66397500 0.66397500 0.49663100 1
S S15 1 0.75926700 0.75926700 0.76037600 1
S S16 1 0.24073300 0.24073300 0.23962400 1
S S17 1 0.54284700 0.54284700 0.83413400 1
S S18 1 0.45715300 0.45715300 0.16586600 1
|
# generated using pymatgen
data_Cu4(BiS2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.58545001
_cell_length_b 3.90133600
_cell_length_c 12.91255899
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.40128400
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu4(BiS2)5
_chemical_formula_sum 'Cu8 Bi10 S20'
_cell_volume 845.34478363
_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
Cu Cu0 1 0.90377900 0.00000000 0.48698300 1.0
Cu Cu1 1 0.59622100 0.50000000 0.51301700 1.0
Cu Cu2 1 0.71330900 0.00000000 0.05477500 1.0
Cu Cu3 1 0.78669100 0.50000000 0.94522500 1.0
Cu Cu4 1 0.40377900 0.50000000 0.48698300 1.0
Cu Cu5 1 0.09622100 0.00000000 0.51301700 1.0
Cu Cu6 1 0.21330900 0.50000000 0.05477500 1.0
Cu Cu7 1 0.28669100 0.00000000 0.94522500 1.0
Bi Bi8 1 0.91159100 0.50000000 0.22481500 1.0
Bi Bi9 1 0.58840900 0.00000000 0.77518500 1.0
Bi Bi10 1 0.69827600 0.50000000 0.33766700 1.0
Bi Bi11 1 0.80172400 0.00000000 0.66233300 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.41159100 0.00000000 0.22481500 1.0
Bi Bi14 1 0.08840900 0.50000000 0.77518500 1.0
Bi Bi15 1 0.19827600 0.00000000 0.33766700 1.0
Bi Bi16 1 0.30172400 0.50000000 0.66233300 1.0
Bi Bi17 1 0.50000000 0.50000000 0.00000000 1.0
S S18 1 0.97778300 0.00000000 0.36658800 1.0
S S19 1 0.52221700 0.50000000 0.63341200 1.0
S S20 1 0.84656400 0.00000000 0.02829100 1.0
S S21 1 0.65343600 0.50000000 0.97170900 1.0
S S22 1 0.83602500 0.50000000 0.49663100 1.0
S S23 1 0.66397500 0.00000000 0.50336900 1.0
S S24 1 0.75926700 0.00000000 0.23962400 1.0
S S25 1 0.74073300 0.50000000 0.76037600 1.0
S S26 1 0.54284700 0.00000000 0.16586600 1.0
S S27 1 0.95715300 0.50000000 0.83413400 1.0
S S28 1 0.47778300 0.50000000 0.36658800 1.0
S S29 1 0.02221700 0.00000000 0.63341200 1.0
S S30 1 0.34656400 0.50000000 0.02829100 1.0
S S31 1 0.15343600 0.00000000 0.97170900 1.0
S S32 1 0.33602500 0.00000000 0.49663100 1.0
S S33 1 0.16397500 0.50000000 0.50336900 1.0
S S34 1 0.25926700 0.50000000 0.23962400 1.0
S S35 1 0.24073300 0.00000000 0.76037600 1.0
S S36 1 0.04284700 0.50000000 0.16586600 1.0
S S37 1 0.45715300 0.00000000 0.83413400 1.0
|
[
[
-3.3048884874828815e-16,
1.6146487814546149,
6.118322280722049
],
[
1.950668000959515,
6.77566508690373,
4.164665229815151
],
[
-1.0414271596196083e-15,
4.810854946467043,
10.697524617285412
],
[
1.9506680009595154,
3.5794589218913013,
-0.4145371067482099
],
[
1.950668000959516,
1.4835585175753854,
9.544666470807497
],
[
-1.8132778020633215e-15,
6.906755350782959,
0.7383210397297046
],
[
1.9506680009595154,
5.0631181232331075,
6.9656042833848035
],
[
-2.8606195147148296e-16,
3.327195745125237,
3.3173832271523995
],
[
0,
0,
0
],
[
-8.129309005828457e-17,
0.37281520642663174,
8.06212743585543
],
[
1.9506680009595145,
8.017498661931711,
2.220860074681772
],
[
-1.0318385993853534e-16,
2.574752397410861,
11.740307924568201
],
[
1.9506680009595152,
5.815561470947483,
-1.4573204140310003
],
[
1.950668000959516,
2.7516034331281185,
5.637413939547486
],
[
-1.1155962859624932e-15,
5.638710435230227,
4.645573570989716
],
[
-1.2872607584256768e-15,
4.039650856943017,
8.552350692649204
],
[
1.9506680009595156,
4.3506630114153255,
1.7306368178879978
],
[
-1.6746339117513109e-15,
7.671314311723244,
8.366571499462948
],
[
1.9506680009595156,
0.7189995566350996,
1.9164160110742556
]
] |
[
[
3.901336001919033,
0,
2.388879323574238e-16
],
[
-1.9506680009595183,
8.390313868358346,
-2.6295714794627982
],
[
0,
0,
12.91255899
]
] |
[
29,
29,
29,
29,
83,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.540434
| 0
| 0.008786
| 12
| 12
|
[
"Bi",
"Cu",
"S"
] |
mp-23175
|
mp-23175
|
Nd4Bi3
|
# generated using pymatgen
data_Nd4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39671212
_cell_length_b 8.39671212
_cell_length_c 8.39671212
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4Bi3
_chemical_formula_sum 'Nd8 Bi6'
_cell_volume 455.72819637
_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 0.14346700 0.50000000 0.00000000 1
Nd Nd1 1 0.64346700 0.50000000 0.00000000 1
Nd Nd2 1 0.50000000 0.00000000 0.64346700 1
Nd Nd3 1 0.35653300 0.35653300 0.35653300 1
Nd Nd4 1 0.50000000 0.00000000 0.14346700 1
Nd Nd5 1 0.00000000 0.64346700 0.50000000 1
Nd Nd6 1 0.85653300 0.85653300 0.85653300 1
Nd Nd7 1 0.00000000 0.14346700 0.50000000 1
Bi Bi8 1 0.37500000 0.62500000 0.75000000 1
Bi Bi9 1 0.87500000 0.25000000 0.12500000 1
Bi Bi10 1 0.62500000 0.75000000 0.37500000 1
Bi Bi11 1 0.12500000 0.87500000 0.25000000 1
Bi Bi12 1 0.25000000 0.12500000 0.87500000 1
Bi Bi13 1 0.75000000 0.37500000 0.62500000 1
|
# generated using pymatgen
data_Nd4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69568801
_cell_length_b 9.69568801
_cell_length_c 9.69568801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4Bi3
_chemical_formula_sum 'Nd16 Bi12'
_cell_volume 911.45639447
_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 0.82173350 0.32173350 0.17826650 1.0
Nd Nd1 1 0.07173350 0.57173350 0.92826650 1.0
Nd Nd2 1 0.57173350 0.92826650 0.07173350 1.0
Nd Nd3 1 0.17826650 0.17826650 0.17826650 1.0
Nd Nd4 1 0.32173350 0.17826650 0.82173350 1.0
Nd Nd5 1 0.92826650 0.07173350 0.57173350 1.0
Nd Nd6 1 0.42826650 0.42826650 0.42826650 1.0
Nd Nd7 1 0.17826650 0.82173350 0.32173350 1.0
Nd Nd8 1 0.32173350 0.82173350 0.67826650 1.0
Nd Nd9 1 0.57173350 0.07173350 0.42826650 1.0
Nd Nd10 1 0.07173350 0.42826650 0.57173350 1.0
Nd Nd11 1 0.67826650 0.67826650 0.67826650 1.0
Nd Nd12 1 0.82173350 0.67826650 0.32173350 1.0
Nd Nd13 1 0.42826650 0.57173350 0.07173350 1.0
Nd Nd14 1 0.92826650 0.92826650 0.92826650 1.0
Nd Nd15 1 0.67826650 0.32173350 0.82173350 1.0
Bi Bi16 1 0.25000000 0.12500000 0.50000000 1.0
Bi Bi17 1 0.37500000 0.50000000 0.75000000 1.0
Bi Bi18 1 0.12500000 0.50000000 0.25000000 1.0
Bi Bi19 1 0.75000000 0.37500000 0.50000000 1.0
Bi Bi20 1 0.50000000 0.75000000 0.37500000 1.0
Bi Bi21 1 0.50000000 0.25000000 0.12500000 1.0
Bi Bi22 1 0.75000000 0.62500000 0.00000000 1.0
Bi Bi23 1 0.87500000 0.00000000 0.25000000 1.0
Bi Bi24 1 0.62500000 0.00000000 0.75000000 1.0
Bi Bi25 1 0.25000000 0.87500000 0.00000000 1.0
Bi Bi26 1 0.00000000 0.25000000 0.87500000 1.0
Bi Bi27 1 0.00000000 0.75000000 0.62500000 1.0
|
[
[
-1.979124026958322,
3.4279433684122087,
-0.1948009219697227
],
[
-1.9791240269583221,
3.4279433684122087,
4.0035551380302765
],
[
1.411246053407062,
2.4443498659402207,
5.196257713872101
],
[
5.0940040010191625,
4.080465829371362e-16,
-1.8010023867051883
],
[
3.3903700803653836,
5.872293234352429,
-1.8010023864381361
],
[
3.390370080365384,
0.98359350247199,
2.3973536735618644
],
[
1.1357559471025185,
1.0701384324852001e-15,
-0.40155036608471467
],
[
1.4112460534070617,
4.411536870884198,
0.9979016538721006
],
[
-1.4843430202187422,
5.998900894721367,
2.0991780302326775
],
[
6.432153087614545,
0.8569858421030524,
3.4986300489917315
],
[
3.4634670471770637,
2.570957526309157,
-0.6997260105429137
],
[
3.4634670471770628,
4.284929210515261,
3.498630049457086
],
[
-2.1277381055210147e-16,
1.713971684206106,
2.09917803
],
[
-1.327632232363723e-15,
5.141915052618314,
-2.0991780299999996
]
] |
[
[
7.916496107833288,
0,
-2.798904041240947
],
[
-3.9582480539166447,
6.855886736824417,
-2.7989040393795266
],
[
0,
0,
8.39671212
]
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
83,
83,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.829727
| 0
| 0.014698
| 220
| 220
|
[
"Bi",
"Nd"
] |
mp-865300
|
mp-865300
|
Tm2AgIr
|
# generated using pymatgen
data_Tm2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90858395
_cell_length_b 4.90858395
_cell_length_c 4.90858395
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2AgIr
_chemical_formula_sum 'Tm2 Ag1 Ir1'
_cell_volume 83.62837775
_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 0.75000000 0.75000000 0.75000000 1
Tm Tm1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Tm2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94178599
_cell_length_b 6.94178599
_cell_length_c 6.94178599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2AgIr
_chemical_formula_sum 'Tm8 Ag4 Ir4'
_cell_volume 334.51351014
_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 0.75000000 0.25000000 0.25000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.25000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.4169861324361879,
1.001960503092927,
2.4542919749999994
],
[
4.250958397308565,
3.005881509278783,
7.362875925
],
[
0,
0,
0
],
[
2.833972264872377,
2.003921006185855,
4.908583950000001
]
] |
[
[
4.2509583973085645,
0,
2.4542919750000003
],
[
1.4169861324361883,
4.007842012371712,
2.4542919750000003
],
[
0,
0,
4.90858395
]
] |
[
69,
69,
47,
77
] |
[
1,
1,
1
] | -0.669804
| 0
| 0.018142
| 225
| 225
|
[
"Ag",
"Ir",
"Tm"
] |
mp-755138
|
mp-755138
|
NdInO3
|
# generated using pymatgen
data_NdInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68167600
_cell_length_b 6.00380800
_cell_length_c 8.24042100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInO3
_chemical_formula_sum 'Nd4 In4 O12'
_cell_volume 281.09470164
_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 0.98224900 0.06283300 0.25000000 1
Nd Nd1 1 0.48224900 0.43716700 0.75000000 1
Nd Nd2 1 0.51775100 0.56283300 0.25000000 1
Nd Nd3 1 0.01775100 0.93716700 0.75000000 1
In In4 1 0.50000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.00000000 0.50000000 1
In In6 1 0.00000000 0.50000000 0.00000000 1
In In7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.62689400 0.05799700 0.75000000 1
O O9 1 0.18742900 0.19059000 0.56399100 1
O O10 1 0.18742900 0.19059000 0.93600900 1
O O11 1 0.68742900 0.30941000 0.06399100 1
O O12 1 0.68742900 0.30941000 0.43600900 1
O O13 1 0.12689400 0.44200300 0.25000000 1
O O14 1 0.87310600 0.55799700 0.75000000 1
O O15 1 0.31257100 0.69059000 0.93600900 1
O O16 1 0.31257100 0.69059000 0.56399100 1
O O17 1 0.81257100 0.80941000 0.06399100 1
O O18 1 0.81257100 0.80941000 0.43600900 1
O O19 1 0.37310600 0.94200300 0.25000000 1
|
# generated using pymatgen
data_NdInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68167600
_cell_length_b 6.00380800
_cell_length_c 8.24042100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInO3
_chemical_formula_sum 'Nd4 In4 O12'
_cell_volume 281.09470164
_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 0.98224900 0.06283300 0.25000000 1.0
Nd Nd1 1 0.48224900 0.43716700 0.75000000 1.0
Nd Nd2 1 0.51775100 0.56283300 0.25000000 1.0
Nd Nd3 1 0.01775100 0.93716700 0.75000000 1.0
In In4 1 0.50000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.00000000 0.50000000 1.0
In In6 1 0.00000000 0.50000000 0.00000000 1.0
In In7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.62689400 0.05799700 0.75000000 1.0
O O9 1 0.18742900 0.19059000 0.56399100 1.0
O O10 1 0.18742900 0.19059000 0.93600900 1.0
O O11 1 0.68742900 0.30941000 0.06399100 1.0
O O12 1 0.68742900 0.30941000 0.43600900 1.0
O O13 1 0.12689400 0.44200300 0.25000000 1.0
O O14 1 0.87310600 0.55799700 0.75000000 1.0
O O15 1 0.31257100 0.69059000 0.93600900 1.0
O O16 1 0.31257100 0.69059000 0.56399100 1.0
O O17 1 0.81257100 0.80941000 0.06399100 1.0
O O18 1 0.81257100 0.80941000 0.43600900 1.0
O O19 1 0.37310600 0.94200300 0.25000000 1.0
|
[
[
5.5808205693240005,
0.37723726806400004,
2.0601052500000003
],
[
2.7399825693240003,
2.6246667319359998,
6.18031575
],
[
2.941693430676,
3.3791412680640005,
2.0601052500000003
],
[
0.10085543067599965,
5.626570731936,
6.18031575
],
[
2.840838,
0,
1.7395115817980844e-16
],
[
2.840838,
0,
4.1202105
],
[
-1.838136062473818e-16,
3.001904,
1.838136062473818e-16
],
[
-1.838136062473818e-16,
3.001904,
4.1202105
],
[
3.561808594344,
0.34820285257600003,
6.18031575
],
[
1.0649108510040002,
1.14426576672,
4.647523280211
],
[
1.0649108510040002,
1.14426576672,
7.7131082197889995
],
[
3.905748851004,
1.85763823328,
0.5273127802110004
],
[
3.905748851004,
1.85763823328,
3.592897719789
],
[
0.720970594344,
2.653701147424,
2.06010525
],
[
4.960705405656,
3.350106852576,
6.18031575
],
[
1.7759271489959998,
4.146169766720001,
7.7131082197889995
],
[
1.7759271489959998,
4.146169766720001,
4.647523280211001
],
[
4.616765148996,
4.85954223328,
0.5273127802110006
],
[
4.616765148996,
4.85954223328,
3.592897719789
],
[
2.1198674056559996,
5.655605147424001,
2.0601052500000003
]
] |
[
[
5.681676,
0,
3.479023163596169e-16
],
[
-3.676272124947636e-16,
6.003808,
3.676272124947636e-16
],
[
0,
0,
8.240421
]
] |
[
60,
60,
60,
60,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.874583
| 2.648
| 0.014723
| 62
| 62
|
[
"In",
"Nd",
"O"
] |
mp-17593
|
mp-17593
|
Ta5Ge3
|
# generated using pymatgen
data_Ta5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67795765
_cell_length_b 7.67795765
_cell_length_c 7.67795765
_cell_angle_alpha 128.49821517
_cell_angle_beta 128.49821517
_cell_angle_gamma 75.81931781
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta5Ge3
_chemical_formula_sum 'Ta10 Ge6'
_cell_volume 269.62588034
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00619900 0.18503000 0.50000000 1
Ta Ta1 1 0.50619900 0.00619900 0.82117000 1
Ta Ta2 1 0.18503000 0.68503000 0.17883000 1
Ta Ta3 1 0.49380100 0.99380100 0.17883000 1
Ta Ta4 1 0.68503000 0.50619900 0.50000000 1
Ta Ta5 1 0.99380100 0.81497000 0.50000000 1
Ta Ta6 1 0.31497000 0.49380100 0.50000000 1
Ta Ta7 1 0.81497000 0.31497000 0.82117000 1
Ta Ta8 1 0.50000000 0.50000000 0.00000000 1
Ta Ta9 1 0.00000000 0.00000000 0.00000000 1
Ge Ge10 1 0.13635700 0.63635700 0.77271500 1
Ge Ge11 1 0.63635700 0.86364300 0.50000000 1
Ge Ge12 1 0.36364300 0.13635700 0.50000000 1
Ge Ge13 1 0.86364300 0.36364300 0.22728500 1
Ge Ge14 1 0.75000000 0.75000000 0.00000000 1
Ge Ge15 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_Ta5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67152000
_cell_length_b 6.67152000
_cell_length_c 12.11551800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta5Ge3
_chemical_formula_sum 'Ta20 Ge12'
_cell_volume 539.25176091
_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 0.66058450 0.83941550 0.15438550 1.0
Ta Ta1 1 0.16058450 0.66058450 0.15438550 1.0
Ta Ta2 1 0.83941550 0.33941550 0.15438550 1.0
Ta Ta3 1 0.33941550 0.83941550 0.34561450 1.0
Ta Ta4 1 0.33941550 0.16058450 0.15438550 1.0
Ta Ta5 1 0.83941550 0.66058450 0.34561450 1.0
Ta Ta6 1 0.16058450 0.33941550 0.34561450 1.0
Ta Ta7 1 0.66058450 0.16058450 0.34561450 1.0
Ta Ta8 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta9 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta10 1 0.16058450 0.33941550 0.65438550 1.0
Ta Ta11 1 0.66058450 0.16058450 0.65438550 1.0
Ta Ta12 1 0.33941550 0.83941550 0.65438550 1.0
Ta Ta13 1 0.83941550 0.33941550 0.84561450 1.0
Ta Ta14 1 0.83941550 0.66058450 0.65438550 1.0
Ta Ta15 1 0.33941550 0.16058450 0.84561450 1.0
Ta Ta16 1 0.66058450 0.83941550 0.84561450 1.0
Ta Ta17 1 0.16058450 0.66058450 0.84561450 1.0
Ta Ta18 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta19 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge20 1 0.63635750 0.13635750 0.00000000 1.0
Ge Ge21 1 0.63635750 0.86364250 0.50000000 1.0
Ge Ge22 1 0.36364250 0.13635750 0.50000000 1.0
Ge Ge23 1 0.86364250 0.36364250 0.50000000 1.0
Ge Ge24 1 0.50000000 0.50000000 0.25000000 1.0
Ge Ge25 1 0.00000000 0.00000000 0.25000000 1.0
Ge Ge26 1 0.13635750 0.63635750 0.50000000 1.0
Ge Ge27 1 0.13635750 0.36364250 0.00000000 1.0
Ge Ge28 1 0.86364250 0.63635750 0.00000000 1.0
Ge Ge29 1 0.36364250 0.86364250 0.00000000 1.0
Ge Ge30 1 0.00000000 0.00000000 0.75000000 1.0
Ge Ge31 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
-0.6704812833663066,
2.958259742927901,
3.822039429214058
],
[
2.0839820863550784,
4.003353845894909,
1.8544404045123186
],
[
1.103173393341375,
0.0362332015791279,
4.752953781292445
],
[
2.5268711615503965,
1.8407109249321794,
0.02650960966954048
],
[
3.85763676306276,
1.0813273045461365,
2.7853547565907055
],
[
5.281334531271782,
2.885805027899187,
-1.941089415032198
],
[
0.7532164848427148,
4.762737466280952,
-0.9044047424088453
],
[
3.507679854564099,
5.80783156924796,
-2.872003767110584
],
[
2.305426623952737,
2.922032385413544,
-2.89850381790907
],
[
0,
0,
0
],
[
0.3109486108228031,
2.125147401393104,
6.228700961614898
],
[
3.633212702927456,
0.796879139955669,
-2.2397144792029686
],
[
0.9776405449780179,
5.047185630871418,
-3.557293156615172
],
[
4.299904637082672,
3.7189173694339845,
-4.347750947433037
],
[
3.4581399359291067,
4.383048578120317,
-0.5087769018636057
],
[
1.1527133119763684,
1.461016192706772,
2.3897269160454653
]
] |
[
[
6.008981173205621,
0,
-2.8985038180114295
],
[
-1.3981279253001455,
5.844064770827088,
-2.8985038178067115
],
[
0,
0,
7.677957650000001
]
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.362695
| 0
| 0
| 140
| 140
|
[
"Ge",
"Ta"
] |
mp-1101621
|
mp-1101621
|
As4Pd5Pb
|
# generated using pymatgen
data_As4Pd5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87209221
_cell_length_b 6.87209221
_cell_length_c 9.73982436
_cell_angle_alpha 74.58495837
_cell_angle_beta 74.58495837
_cell_angle_gamma 59.46138801
_symmetry_Int_Tables_number 1
_chemical_formula_structural As4Pd5Pb
_chemical_formula_sum 'As8 Pd10 Pb2'
_cell_volume 377.14920402
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.21266700 0.56682000 0.93995600 1
As As1 1 0.38432100 0.03406800 0.85987700 1
As As2 1 0.85821700 0.16274900 0.75741200 1
As As3 1 0.44417800 0.73921100 0.54717300 1
As As4 1 0.56682000 0.21266700 0.43995600 1
As As5 1 0.03406800 0.38432100 0.35987700 1
As As6 1 0.16274900 0.85821700 0.25741200 1
As As7 1 0.73921100 0.44417800 0.04717300 1
Pd Pd8 1 0.04560300 0.96660300 0.00142100 1
Pd Pd9 1 0.79982200 0.80264200 0.89731900 1
Pd Pd10 1 0.56328600 0.61799200 0.80434400 1
Pd Pd11 1 0.24602700 0.13046600 0.61793400 1
Pd Pd12 1 0.47551600 0.34507300 0.67823200 1
Pd Pd13 1 0.80264200 0.79982200 0.39731900 1
Pd Pd14 1 0.96660300 0.04560300 0.50142100 1
Pd Pd15 1 0.34507300 0.47551600 0.17823200 1
Pd Pd16 1 0.61799200 0.56328600 0.30434400 1
Pd Pd17 1 0.13046600 0.24602700 0.11793400 1
Pb Pb18 1 0.98834100 0.61108900 0.65154000 1
Pb Pb19 1 0.61108900 0.98834100 0.15154000 1
|
# generated using pymatgen
data_As4Pd5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.93498199
_cell_length_b 6.81607000
_cell_length_c 9.73982436
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.82452014
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As4Pd5Pb
_chemical_formula_sum 'As16 Pd20 Pb4'
_cell_volume 754.29840685
_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
As As0 1 0.09002850 0.67707650 0.46158400 1.0
As As1 1 0.90997150 0.32292350 0.53841600 1.0
As As2 1 0.71076800 0.65226600 0.64412800 1.0
As As3 1 0.78923200 0.15226600 0.85587200 1.0
As As4 1 0.09002850 0.32292350 0.96158400 1.0
As As5 1 0.90997150 0.67707650 0.03841600 1.0
As As6 1 0.71076800 0.34773400 0.14412800 1.0
As As7 1 0.78923200 0.84773400 0.35587200 1.0
As As8 1 0.59002850 0.17707650 0.46158400 1.0
As As9 1 0.40997150 0.82292350 0.53841600 1.0
As As10 1 0.21076800 0.15226600 0.64412800 1.0
As As11 1 0.28923200 0.65226600 0.85587200 1.0
As As12 1 0.59002850 0.82292350 0.96158400 1.0
As As13 1 0.40997150 0.17707650 0.03841600 1.0
As As14 1 0.21076800 0.84773400 0.14412800 1.0
As As15 1 0.28923200 0.34773400 0.35587200 1.0
Pd Pd16 1 0.70638800 0.46050000 0.40011900 1.0
Pd Pd17 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd18 1 0.79361200 0.03950000 0.59988100 1.0
Pd Pd19 1 0.88853150 0.44221950 0.78360600 1.0
Pd Pd20 1 0.11146850 0.44221950 0.71639400 1.0
Pd Pd21 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd22 1 0.70638800 0.53950000 0.90011900 1.0
Pd Pd23 1 0.11146850 0.55778050 0.21639400 1.0
Pd Pd24 1 0.79361200 0.96050000 0.09988100 1.0
Pd Pd25 1 0.88853150 0.55778050 0.28360600 1.0
Pd Pd26 1 0.20638800 0.96050000 0.40011900 1.0
Pd Pd27 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd28 1 0.29361200 0.53950000 0.59988100 1.0
Pd Pd29 1 0.38853150 0.94221950 0.78360600 1.0
Pd Pd30 1 0.61146850 0.94221950 0.71639400 1.0
Pd Pd31 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd32 1 0.20638800 0.03950000 0.90011900 1.0
Pd Pd33 1 0.61146850 0.05778050 0.21639400 1.0
Pd Pd34 1 0.29361200 0.46050000 0.09988100 1.0
Pd Pd35 1 0.38853150 0.05778050 0.28360600 1.0
Pb Pb36 1 0.00000000 0.81137400 0.75000000 1.0
Pb Pb37 1 0.00000000 0.18862600 0.25000000 1.0
Pb Pb38 1 0.50000000 0.31137400 0.75000000 1.0
Pb Pb39 1 0.50000000 0.68862600 0.25000000 1.0
|
[
[
4.615000816417702,
1.2527436949286275,
8.752202880877805
],
[
2.214360515735631,
3.304156730674083,
7.312642266782741
],
[
-2.370179283871456,
5.561933630310929,
5.58869232425562
],
[
1.0054827895150429,
4.639201686337591,
3.8376938633510984
],
[
2.201069179244091,
1.2527436949286275,
3.8822907008778063
],
[
4.60170947992616,
3.3041567306740824,
2.4427300867827397
],
[
2.3701792838714577,
5.5619336303109295,
0.7187801442556198
],
[
-1.0054827895150416,
4.639201686337593,
-1.0322183166489018
],
[
3.1388002330022555,
5.611699561424173,
-1.7905288223057225
],
[
0.009610658693884331,
2.2584188574240374,
8.013564202221996
],
[
0.18643996259133827,
4.651194366769106,
6.338638143197359
],
[
3.0141990654465594,
3.542169681578246,
4.879629968451817
],
[
2.963480688608841,
1.0192414916618968,
6.278136690960569
],
[
-0.009610658693881356,
2.2584188574240365,
3.143652022221996
],
[
-3.1388002330022533,
5.611699561424173,
3.0793833576942777
],
[
3.852589307052951,
1.0192414916618968,
1.4082245109605704
],
[
-0.18643996259133683,
4.651194366769106,
1.4687259631973604
],
[
3.8018709302152316,
3.542169681578246,
0.009717788451816747
],
[
-1.2856880190016988,
2.275655139958007,
5.614177808050848
],
[
1.2856880190017035,
2.275655139958007,
0.744265628050848
]
] |
[
[
6.816069995661791,
0,
4.173639151475763e-16
],
[
-3.4080349978308964,
5.681042364525573,
-1.8266653904774506
],
[
0,
0,
9.73982436
]
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
82,
82
] |
[
1,
1,
1
] | -0.288986
| 0
| 0.053423
| 15
| 15
|
[
"As",
"Pb",
"Pd"
] |
mvc-8236
|
mvc-8236
|
ZnSn2O5
|
# generated using pymatgen
data_ZnSn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61429556
_cell_length_b 5.61429556
_cell_length_c 10.44133800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.33207747
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSn2O5
_chemical_formula_sum 'Zn2 Sn4 O10'
_cell_volume 218.79918760
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.18196500 0.81803500 0.75000000 1
Zn Zn1 1 0.81803500 0.18196500 0.25000000 1
Sn Sn2 1 0.86360200 0.13639800 0.56679100 1
Sn Sn3 1 0.13639800 0.86360200 0.43320900 1
Sn Sn4 1 0.13639800 0.86360200 0.06679100 1
Sn Sn5 1 0.86360200 0.13639800 0.93320900 1
O O6 1 0.22378700 0.77621300 0.25000000 1
O O7 1 0.77621300 0.22378700 0.75000000 1
O O8 1 0.69373000 0.30627000 0.06051400 1
O O9 1 0.30627000 0.69373000 0.93948600 1
O O10 1 0.30627000 0.69373000 0.56051400 1
O O11 1 0.69373000 0.30627000 0.43948600 1
O O12 1 0.05143000 0.94857000 0.61291000 1
O O13 1 0.94857000 0.05143000 0.38709000 1
O O14 1 0.05143000 0.94857000 0.88709000 1
O O15 1 0.94857000 0.05143000 0.11291000 1
|
# generated using pymatgen
data_ZnSn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99357200
_cell_length_b 10.49441000
_cell_length_c 10.44133800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSn2O5
_chemical_formula_sum 'Zn4 Sn8 O20'
_cell_volume 437.59837509
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.31803500 0.25000000 1.0
Zn Zn1 1 0.00000000 0.18196500 0.75000000 1.0
Zn Zn2 1 0.00000000 0.81803500 0.25000000 1.0
Zn Zn3 1 0.50000000 0.68196500 0.75000000 1.0
Sn Sn4 1 0.00000000 0.13639800 0.06679100 1.0
Sn Sn5 1 0.50000000 0.36360200 0.93320900 1.0
Sn Sn6 1 0.50000000 0.36360200 0.56679100 1.0
Sn Sn7 1 0.00000000 0.13639800 0.43320900 1.0
Sn Sn8 1 0.50000000 0.63639800 0.06679100 1.0
Sn Sn9 1 0.00000000 0.86360200 0.93320900 1.0
Sn Sn10 1 0.00000000 0.86360200 0.56679100 1.0
Sn Sn11 1 0.50000000 0.63639800 0.43320900 1.0
O O12 1 0.50000000 0.27621300 0.75000000 1.0
O O13 1 0.00000000 0.22378700 0.25000000 1.0
O O14 1 0.00000000 0.30627000 0.56051400 1.0
O O15 1 0.50000000 0.19373000 0.43948600 1.0
O O16 1 0.50000000 0.19373000 0.06051400 1.0
O O17 1 0.00000000 0.30627000 0.93948600 1.0
O O18 1 0.50000000 0.44857000 0.11291000 1.0
O O19 1 0.00000000 0.05143000 0.88709000 1.0
O O20 1 0.50000000 0.44857000 0.38709000 1.0
O O21 1 0.00000000 0.05143000 0.61291000 1.0
O O22 1 0.00000000 0.77621300 0.75000000 1.0
O O23 1 0.50000000 0.72378700 0.25000000 1.0
O O24 1 0.50000000 0.80627000 0.56051400 1.0
O O25 1 0.00000000 0.69373000 0.43948600 1.0
O O26 1 0.00000000 0.69373000 0.06051400 1.0
O O27 1 0.50000000 0.80627000 0.93948600 1.0
O O28 1 0.00000000 0.94857000 0.11291000 1.0
O O29 1 0.50000000 0.55143000 0.88709000 1.0
O O30 1 0.00000000 0.94857000 0.38709000 1.0
O O31 1 0.50000000 0.55143000 0.61291000 1.0
|
[
[
1.9967859997001252,
3.337589684011326,
2.6103345000000013
],
[
-7.81518011595058e-16,
1.9096153154562268,
7.8310035000000005
],
[
-8.385581977070629e-16,
1.43141653503475,
4.523281593642001
],
[
1.9967859997001245,
3.8157884644328024,
5.9180564063580015
],
[
1.9967859997001245,
3.8157884644328024,
9.743950593642001
],
[
-8.385581977070629e-16,
1.43141653503475,
0.6973874063580019
],
[
1.996785999700125,
2.8986924690358626,
7.831003500000001
],
[
-1.390849819042686e-15,
2.3485125304316896,
2.6103345000000004
],
[
-1.3342611827940056e-15,
3.214122950373855,
9.809490872268
],
[
1.996785999700126,
2.033082049093698,
0.6318471277320016
],
[
1.996785999700126,
2.033082049093698,
4.588821872268001
],
[
-1.3342611827940056e-15,
3.214122950373855,
5.852516127732
],
[
1.996785999700125,
4.70747749322232,
4.041737526420003
],
[
-9.080614428303804e-18,
0.5397275062452328,
6.3996004735800005
],
[
1.996785999700125,
4.70747749322232,
1.178931473580001
],
[
-9.080614428303804e-18,
0.5397275062452328,
9.262406526420001
]
] |
[
[
3.9935719994002525,
0,
1.1312868751579973e-15
],
[
-1.9967859997001285,
5.247204999467552,
3.437764543510599e-16
],
[
0,
0,
10.441338
]
] |
[
30,
30,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.964873
| 0.8381
| 0.063462
| 63
| 63
|
[
"O",
"Sn",
"Zn"
] |
mp-9890
|
mp-9890
|
TaAgO3
|
# generated using pymatgen
data_TaAgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65097476
_cell_length_b 5.65097476
_cell_length_c 5.65097556
_cell_angle_alpha 59.12014481
_cell_angle_beta 59.12014481
_cell_angle_gamma 59.12013817
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAgO3
_chemical_formula_sum 'Ta2 Ag2 O6'
_cell_volume 125.04217013
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
O O4 1 0.75000000 0.30652600 0.19347400 1
O O5 1 0.19347400 0.75000000 0.30652600 1
O O6 1 0.30652600 0.19347400 0.75000000 1
O O7 1 0.25000000 0.69347400 0.80652600 1
O O8 1 0.69347400 0.80652600 0.25000000 1
O O9 1 0.80652600 0.25000000 0.69347400 1
|
# generated using pymatgen
data_TaAgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57565649
_cell_length_b 5.57565649
_cell_length_c 13.93333512
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAgO3
_chemical_formula_sum 'Ta6 Ag6 O18'
_cell_volume 375.12648957
_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
Ta Ta0 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta1 1 0.66666667 0.33333333 0.33333333 1.0
Ta Ta2 1 0.66666667 0.33333333 0.83333333 1.0
Ta Ta3 1 0.33333333 0.66666667 0.66666667 1.0
Ta Ta4 1 0.33333333 0.66666667 0.16666667 1.0
Ta Ta5 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag6 1 0.33333333 0.66666667 0.41666667 1.0
Ag Ag7 1 0.00000000 0.00000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.00000000 0.75000000 1.0
Ag Ag9 1 0.66666667 0.33333333 0.58333333 1.0
Ag Ag10 1 0.66666667 0.33333333 0.08333333 1.0
Ag Ag11 1 0.33333333 0.66666667 0.91666667 1.0
O O12 1 0.00000000 0.55652600 0.25000000 1.0
O O13 1 0.44347400 0.44347400 0.25000000 1.0
O O14 1 0.55652600 0.00000000 0.25000000 1.0
O O15 1 0.33333333 0.11014067 0.41666667 1.0
O O16 1 0.77680733 0.66666667 0.41666667 1.0
O O17 1 0.88985933 0.22319267 0.41666667 1.0
O O18 1 0.66666667 0.88985933 0.58333333 1.0
O O19 1 0.11014067 0.77680733 0.58333333 1.0
O O20 1 0.22319267 0.33333333 0.58333333 1.0
O O21 1 0.00000000 0.44347400 0.75000000 1.0
O O22 1 0.44347400 0.00000000 0.75000000 1.0
O O23 1 0.55652600 0.55652600 0.75000000 1.0
O O24 1 0.33333333 0.22319267 0.91666667 1.0
O O25 1 0.77680733 0.11014067 0.91666667 1.0
O O26 1 0.88985933 0.66666667 0.91666667 1.0
O O27 1 0.66666667 0.77680733 0.08333333 1.0
O O28 1 0.11014067 0.33333333 0.08333333 1.0
O O29 1 0.22319267 0.88985933 0.08333333 1.0
|
[
[
0,
0,
0
],
[
3.2474266324449075,
2.2812255203857346,
5.576159707400571
],
[
1.6237133162224537,
1.1406127601928673,
2.7880798537002853
],
[
4.871139948667361,
3.4218382805786014,
8.364239561100858
],
[
2.7203251289135824,
3.4218382805786014,
7.144388078768815
],
[
3.9556935724651376,
0.8827156526622187,
6.833419116032325
],
[
1.4425478797335483,
1.3985098677235155,
5.613567633700285
],
[
3.7745281359762326,
1.140612760192867,
4.007931336032327
],
[
5.0523053851562665,
3.1639411730479536,
5.5387517811008555
],
[
2.5391596924246764,
3.679735388109249,
4.318900298768816
]
] |
[
[
4.849923151647625,
0,
2.7506719274005706
],
[
1.64493011324219,
4.562451040771469,
2.7506719274005706
],
[
0,
0,
5.65097556
]
] |
[
73,
73,
47,
47,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.409595
| 1.9511
| 0.022072
| 167
| 167
|
[
"Ag",
"O",
"Ta"
] |
mp-865736
|
mp-865736
|
YbBiPd2
|
# generated using pymatgen
data_YbBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87882324
_cell_length_b 4.87882324
_cell_length_c 4.87882324
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBiPd2
_chemical_formula_sum 'Yb1 Bi1 Pd2'
_cell_volume 82.11646681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89969799
_cell_length_b 6.89969799
_cell_length_c 6.89969799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBiPd2
_chemical_formula_sum 'Yb4 Bi4 Pd8'
_cell_volume 328.46586643
_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 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi4 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.816789910942602,
1.9917712472053637,
4.878823239999998
],
[
4.225184866413903,
2.9876568708080464,
7.31823486
],
[
1.408394955471301,
0.9958856236026818,
2.4394116199999996
]
] |
[
[
4.225184866413903,
0,
2.4394116200000004
],
[
1.408394955471301,
3.983542494410729,
2.43941162
],
[
0,
0,
4.878823239999999
]
] |
[
70,
83,
46,
46
] |
[
1,
1,
1
] | -0.701086
| 0
| 0
| 225
| 225
|
[
"Bi",
"Pd",
"Yb"
] |
mp-1018138
|
mp-1018138
|
VI2
|
# generated using pymatgen
data_VI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11268862
_cell_length_b 4.11268862
_cell_length_c 7.14242400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000995
_symmetry_Int_Tables_number 1
_chemical_formula_structural VI2
_chemical_formula_sum 'V1 I2'
_cell_volume 104.62316999
_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
I I1 1 0.66666700 0.33333300 0.77987400 1
I I2 1 0.33333300 0.66666700 0.22012600 1
|
# generated using pymatgen
data_VI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11268862
_cell_length_b 4.11268862
_cell_length_c 7.14242400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VI2
_chemical_formula_sum 'V1 I2'
_cell_volume 104.62318055
_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
I I1 1 0.66666667 0.33333333 0.77987400 1.0
I I2 1 0.33333333 0.66666667 0.22012600 1.0
|
[
[
0,
0,
0
],
[
5.942040933640347e-16,
2.374462000885198,
1.5722332254240008
],
[
2.0563440007377403,
1.187231000442599,
5.570190774576001
]
] |
[
[
4.1126880014754805,
0,
1.1650296923124733e-15
],
[
-2.0563440007377403,
3.561693001327797,
2.5182954771863726e-16
],
[
0,
0,
7.142424
]
] |
[
23,
53,
53
] |
[
1,
1,
1
] | -0.741164
| 1.1073
| 0
| 164
| 164
|
[
"I",
"V"
] |
mp-1111963
|
mp-1111963
|
Cs2RbScF6
|
# generated using pymatgen
data_Cs2RbScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73098198
_cell_length_b 6.73098198
_cell_length_c 6.73098198
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbScF6
_chemical_formula_sum 'Cs2 Rb1 Sc1 F6'
_cell_volume 215.63551245
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78517900 0.21482100 0.21482100 1
F F5 1 0.21482100 0.21482100 0.78517900 1
F F6 1 0.21482100 0.78517900 0.78517900 1
F F7 1 0.21482100 0.78517900 0.21482100 1
F F8 1 0.78517900 0.21482100 0.78517900 1
F F9 1 0.78517900 0.78517900 0.21482100 1
|
# generated using pymatgen
data_Cs2RbScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51904600
_cell_length_b 9.51904600
_cell_length_c 9.51904600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbScF6
_chemical_formula_sum 'Cs8 Rb4 Sc4 F24'
_cell_volume 862.54205093
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc12 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21482100 0.00000000 1.0
F F17 1 0.71482100 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78517900 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71482100 1.0
F F20 1 0.00000000 0.50000000 0.28517900 1.0
F F21 1 0.78517900 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71482100 0.50000000 1.0
F F23 1 0.71482100 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28517900 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21482100 1.0
F F26 1 0.00000000 0.00000000 0.78517900 1.0
F F27 1 0.78517900 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21482100 0.50000000 1.0
F F29 1 0.21482100 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78517900 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21482100 1.0
F F32 1 0.50000000 0.50000000 0.78517900 1.0
F F33 1 0.28517900 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71482100 0.00000000 1.0
F F35 1 0.21482100 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28517900 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71482100 1.0
F F38 1 0.50000000 0.00000000 0.28517900 1.0
F F39 1 0.28517900 0.50000000 0.00000000 1.0
|
[
[
1.9430671290317596,
1.3739559432390338,
3.36549099
],
[
5.829201387095278,
4.121867829717101,
10.09647297
],
[
3.886134258063519,
2.7479118864780676,
6.730981979999999
],
[
0,
0,
0
],
[
2.777890376483222,
4.315205414225925,
4.81144726992558
],
[
1.6696464949029262,
1.1806183587302101,
6.730981979999999
],
[
4.994378139643816,
1.1806183587302101,
8.65051669007442
],
[
2.777890376483222,
4.315205414225925,
8.65051669007442
],
[
4.994378139643816,
1.1806183587302101,
4.81144726992558
],
[
6.102622021224112,
4.315205414225924,
6.730981980000001
]
] |
[
[
5.82920138709528,
0,
3.365490990000001
],
[
1.9430671290317587,
5.495823772956135,
3.3654909900000005
],
[
0,
0,
6.730981979999999
]
] |
[
55,
55,
37,
21,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.558113
| 6.7074
| 0
| 225
| 225
|
[
"Cs",
"F",
"Rb",
"Sc"
] |
mp-12754
|
mp-12754
|
ThPt
|
# generated using pymatgen
data_ThPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97347620
_cell_length_b 5.97347620
_cell_length_c 4.48305800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.55063677
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPt
_chemical_formula_sum 'Th2 Pt2'
_cell_volume 99.47071376
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.86356000 0.13644000 0.25000000 1
Th Th1 1 0.13644000 0.86356000 0.75000000 1
Pt Pt2 1 0.59615500 0.40384500 0.25000000 1
Pt Pt3 1 0.40384500 0.59615500 0.75000000 1
|
# generated using pymatgen
data_ThPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93381400
_cell_length_b 11.28072600
_cell_length_c 4.48305800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPt
_chemical_formula_sum 'Th4 Pt4'
_cell_volume 198.94142745
_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
Th Th0 1 0.50000000 0.63644000 0.25000000 1.0
Th Th1 1 0.00000000 0.86356000 0.75000000 1.0
Th Th2 1 0.00000000 0.13644000 0.25000000 1.0
Th Th3 1 0.50000000 0.36356000 0.75000000 1.0
Pt Pt4 1 0.50000000 0.90384500 0.25000000 1.0
Pt Pt5 1 0.00000000 0.59615500 0.75000000 1.0
Pt Pt6 1 0.00000000 0.40384500 0.25000000 1.0
Pt Pt7 1 0.50000000 0.09615500 0.75000000 1.0
|
[
[
3.2076446965180323,
1.1207645,
3.2248643752822423
],
[
0.5067986502303493,
3.3622935,
1.453311394797708
],
[
2.214383973380781,
1.1207645,
0.3765593802230128
],
[
1.5000593733676004,
3.3622935,
4.301616389856938
]
] |
[
[
3.714443346748381,
0,
-1.2953004299200501
],
[
7.209307109614041e-16,
4.483058,
2.745081315045967e-16
],
[
0,
0,
5.9734762
]
] |
[
90,
90,
78,
78
] |
[
1,
1,
1
] | -1.21499
| 0
| 0
| 63
| 63
|
[
"Pt",
"Th"
] |
mp-1184477
|
mp-1184477
|
GdCdAg2
|
# generated using pymatgen
data_GdCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99027317
_cell_length_b 4.99027317
_cell_length_c 4.99027317
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCdAg2
_chemical_formula_sum 'Gd1 Cd1 Ag2'
_cell_volume 87.87350756
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_GdCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05731200
_cell_length_b 7.05731200
_cell_length_c 7.05731200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCdAg2
_chemical_formula_sum 'Gd4 Cd4 Ag8'
_cell_volume 351.49402977
_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 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.8811355580292672,
2.037270490600182,
4.990273169999999
],
[
4.3217033370439015,
3.055905735900274,
7.485409755
],
[
1.4405677790146334,
1.0186352453000904,
2.4951365849999987
]
] |
[
[
4.3217033370439015,
0,
2.495136585000001
],
[
1.4405677790146336,
4.074540981200365,
2.4951365850000005
],
[
0,
0,
4.99027317
]
] |
[
64,
48,
47,
47
] |
[
1,
1,
1
] | -0.277583
| 0
| 0
| 225
| 225
|
[
"Ag",
"Cd",
"Gd"
] |
mp-1228885
|
mp-1228885
|
Ba2V2CuF12
|
# generated using pymatgen
data_Ba2V2CuF12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47874900
_cell_length_b 7.02532887
_cell_length_c 7.52745851
_cell_angle_alpha 65.49771536
_cell_angle_beta 70.32552621
_cell_angle_gamma 73.17286803
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2V2CuF12
_chemical_formula_sum 'Ba2 V2 Cu1 F12'
_cell_volume 244.42262214
_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 0.29824300 0.20282900 0.23549900 1
Ba Ba1 1 0.71620100 0.79658700 0.75969300 1
V V2 1 0.49362600 0.50040000 0.50508000 1
V V3 1 0.05411900 0.77972300 0.16354900 1
Cu Cu4 1 0.94793900 0.22848300 0.82830700 1
F F5 1 0.53405000 0.21881800 0.50302500 1
F F6 1 0.46912600 0.78911600 0.48801400 1
F F7 1 0.38951500 0.60984200 0.24006000 1
F F8 1 0.58461000 0.39473000 0.76398700 1
F F9 1 0.87819500 0.51864400 0.34391100 1
F F10 1 0.11766900 0.49860400 0.64537400 1
F F11 1 0.82706700 0.34325800 0.03485700 1
F F12 1 0.17838400 0.65207200 0.96090100 1
F F13 1 0.75006600 0.94530600 0.05648000 1
F F14 1 0.25902200 0.01830200 0.96929700 1
F F15 1 0.97912500 0.90751100 0.36155200 1
F F16 1 0.02304200 0.09577600 0.64041500 1
|
# generated using pymatgen
data_Ba2V2CuF12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47874900
_cell_length_b 7.02532887
_cell_length_c 7.52745851
_cell_angle_alpha 65.49771536
_cell_angle_beta 70.32552621
_cell_angle_gamma 73.17286803
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2V2CuF12
_chemical_formula_sum 'Ba2 V2 Cu1 F12'
_cell_volume 244.42262212
_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 0.29824300 0.20282900 0.23549900 1.0
Ba Ba1 1 0.71620100 0.79658700 0.75969300 1.0
V V2 1 0.49362600 0.50040000 0.50508000 1.0
V V3 1 0.05411900 0.77972300 0.16354900 1.0
Cu Cu4 1 0.94793900 0.22848300 0.82830700 1.0
F F5 1 0.53405000 0.21881800 0.50302500 1.0
F F6 1 0.46912600 0.78911600 0.48801400 1.0
F F7 1 0.38951500 0.60984200 0.24006000 1.0
F F8 1 0.58461000 0.39473000 0.76398700 1.0
F F9 1 0.87819500 0.51864400 0.34391100 1.0
F F10 1 0.11766900 0.49860400 0.64537400 1.0
F F11 1 0.82706700 0.34325800 0.03485700 1.0
F F12 1 0.17838400 0.65207200 0.96090100 1.0
F F13 1 0.75006600 0.94530600 0.05648000 1.0
F F14 1 0.25902200 0.01830200 0.96929700 1.0
F F15 1 0.97912500 0.90751100 0.36155200 1.0
F F16 1 0.02304200 0.09577600 0.64041500 1.0
|
[
[
1.7653811390033045,
1.2766319441699463,
2.9138015608095102
],
[
4.585441302969369,
5.013821546773415,
9.36057966826359
],
[
3.1060444699375744,
3.149582282921284,
6.17046366651165
],
[
1.1509695055686322,
4.907677350891752,
3.6027439254034865
],
[
5.145782484424723,
1.4381015362683927,
8.649289599167178
],
[
2.9997632172562554,
1.3772687769469816,
5.409138816646625
],
[
3.302452314874954,
4.966798107053782,
6.838014492490308
],
[
2.6913083133180677,
3.838424377660435,
4.302368855286482
],
[
3.457277016900802,
2.484481643760029,
7.9793196988384105
],
[
5.110396509975675,
3.264412377185105,
5.719788039591809
],
[
1.1645107064238378,
3.138278026765955,
6.527812044917566
],
[
4.650540551399538,
2.160510222364097,
2.788081471006913
],
[
1.6493194937185234,
4.104225456412965,
9.46206713662528
],
[
4.926423888891727,
5.949878156553132,
4.562948444507972
],
[
1.3567320797825975,
0.11519515376104185,
7.827450034382101
],
[
6.065860106473976,
5.711991541079491,
7.171758881362351
],
[
0.22595448112984534,
0.6028265242387468,
5.142253779409096
]
] |
[
[
5.158903100565874,
0,
1.84456211713588
],
[
1.1180570903629976,
6.294129262432622,
2.9136113162420756
],
[
0,
0,
7.52745851
]
] |
[
56,
56,
23,
23,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.328123
| 0.7418
| 0
| 1
| 1
|
[
"Ba",
"Cu",
"F",
"V"
] |
mp-29529
|
mp-29529
|
NaSnP
|
# generated using pymatgen
data_NaSnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92585821
_cell_length_b 3.92585821
_cell_length_c 11.76502700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000351
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSnP
_chemical_formula_sum 'Na2 Sn2 P2'
_cell_volume 157.03366415
_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 0.33333300 0.66666700 0.27754500 1
Na Na1 1 0.66666700 0.33333300 0.77754500 1
Sn Sn2 1 0.00000000 0.00000000 0.00015800 1
Sn Sn3 1 0.00000000 0.00000000 0.50015800 1
P P4 1 0.33333300 0.66666700 0.61309700 1
P P5 1 0.66666700 0.33333300 0.11309700 1
|
# generated using pymatgen
data_NaSnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92585821
_cell_length_b 3.92585821
_cell_length_c 11.76502700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSnP
_chemical_formula_sum 'Na2 Sn2 P2'
_cell_volume 157.03366985
_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 0.33333333 0.66666667 0.27754500 1.0
Na Na1 1 0.66666667 0.33333333 0.77754500 1.0
Sn Sn2 1 0.00000000 0.00000000 0.00015800 1.0
Sn Sn3 1 0.00000000 0.00000000 0.50015800 1.0
P P4 1 0.33333333 0.66666667 0.61309700 1.0
P P5 1 0.66666667 0.33333333 0.11309700 1.0
|
[
[
1.9629290008594815,
1.1332976672137525,
8.499702581285002
],
[
2.7438051194442167e-18,
2.266595334427505,
2.617189081285
],
[
0,
0,
11.763168125734
],
[
0,
0,
5.880654625734
],
[
1.9629290008594815,
1.1332976672137525,
4.551924241381001
],
[
2.7438051194442167e-18,
2.266595334427505,
10.434437741381
]
] |
[
[
3.9258580017189626,
0,
1.1121050607690675e-15
],
[
-1.9629290008594813,
3.399893001641257,
2.4038948453914287e-16
],
[
0,
0,
11.765027
]
] |
[
11,
11,
50,
50,
15,
15
] |
[
1,
1,
1
] | -0.299382
| 0.6499
| 0
| 186
| 186
|
[
"Na",
"Sn",
"P"
] |
mp-1211922
|
mp-1211922
|
K(InGa)2
|
# generated using pymatgen
data_K(InGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79604950
_cell_length_b 6.79604950
_cell_length_c 6.79604950
_cell_angle_alpha 138.70931237
_cell_angle_beta 138.70931237
_cell_angle_gamma 59.81837201
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(InGa)2
_chemical_formula_sum 'K1 In2 Ga2'
_cell_volume 135.29383865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.75000000 0.25000000 0.50000000 1
In In2 1 0.25000000 0.75000000 0.50000000 1
Ga Ga3 1 0.39061000 0.39061000 0.00000000 1
Ga Ga4 1 0.60939000 0.60939000 0.00000000 1
|
# generated using pymatgen
data_K(InGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79233400
_cell_length_b 4.79233400
_cell_length_c 11.78185999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(InGa)2
_chemical_formula_sum 'K2 In4 Ga4'
_cell_volume 270.58767690
_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
In In2 1 0.50000000 0.00000000 0.75000000 1.0
In In3 1 0.00000000 0.50000000 0.75000000 1.0
In In4 1 0.00000000 0.50000000 0.25000000 1.0
In In5 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga6 1 0.00000000 0.00000000 0.60939000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.89061000 1.0
Ga Ga8 1 0.50000000 0.50000000 0.10939000 1.0
Ga Ga9 1 0.00000000 0.00000000 0.39061000 1.0
|
[
[
0,
0,
0
],
[
3.2042705442700266,
1.109788671315151,
1.7083324407910365
],
[
0.6436633913687366,
3.329366013945454,
1.7083324408938236
],
[
1.5030414745998575,
1.7339782116096447,
3.989188364629923
],
[
2.3448924610389064,
2.7051764736509596,
-0.5725234829450642
]
] |
[
[
4.484574120720672,
0,
-1.6896923092603566
],
[
-0.6366401850819086,
4.439154685260605,
-1.689692309054782
],
[
0,
0,
6.7960495
]
] |
[
19,
49,
49,
31,
31
] |
[
1,
1,
1
] | -0.135859
| 0
| 0.002323
| 139
| 139
|
[
"Ga",
"In",
"K"
] |
mp-621852
|
mp-621852
|
La2Ge5Ru3
|
# generated using pymatgen
data_La2Ge5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59982008
_cell_length_b 8.59982008
_cell_length_c 8.59982008
_cell_angle_alpha 139.51197858
_cell_angle_beta 108.36665829
_cell_angle_gamma 85.66208798
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ge5Ru3
_chemical_formula_sum 'La4 Ge10 Ru6'
_cell_volume 377.78593726
_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 0.63263100 0.36441100 0.26822000 1
La La1 1 0.09619100 0.86441100 0.23178000 1
La La2 1 0.90380900 0.13558900 0.76822000 1
La La3 1 0.36736900 0.63558900 0.73178000 1
Ge Ge4 1 0.23963800 0.40794900 0.83168900 1
Ge Ge5 1 0.28826200 0.03826200 0.75000000 1
Ge Ge6 1 0.71173800 0.46173800 0.75000000 1
Ge Ge7 1 0.42374000 0.09205100 0.33168900 1
Ge Ge8 1 0.00000000 0.25000000 0.25000000 1
Ge Ge9 1 0.76036200 0.59205100 0.16831100 1
Ge Ge10 1 0.57626000 0.90794900 0.66831100 1
Ge Ge11 1 0.28826200 0.53826200 0.25000000 1
Ge Ge12 1 0.71173800 0.96173800 0.25000000 1
Ge Ge13 1 0.00000000 0.75000000 0.75000000 1
Ru Ru14 1 0.94905800 0.35479900 0.59425900 1
Ru Ru15 1 0.23945900 0.14520100 0.09425900 1
Ru Ru16 1 0.05094200 0.64520100 0.40574100 1
Ru Ru17 1 0.76054100 0.85479900 0.90574100 1
Ru Ru18 1 0.50000000 0.75000000 0.25000000 1
Ru Ru19 1 0.50000000 0.25000000 0.75000000 1
|
# generated using pymatgen
data_La2Ge5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95140200
_cell_length_b 10.06512000
_cell_length_c 12.61355601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ge5Ru3
_chemical_formula_sum 'La8 Ge20 Ru12'
_cell_volume 755.57187560
_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 0.26822000 0.36441100 1.0
La La1 1 0.50000000 0.73178000 0.36441100 1.0
La La2 1 0.50000000 0.26822000 0.63558900 1.0
La La3 1 0.00000000 0.73178000 0.63558900 1.0
La La4 1 0.50000000 0.76822000 0.86441100 1.0
La La5 1 0.00000000 0.23178000 0.86441100 1.0
La La6 1 0.00000000 0.76822000 0.13558900 1.0
La La7 1 0.50000000 0.23178000 0.13558900 1.0
Ge Ge8 1 0.00000000 0.83168900 0.40794900 1.0
Ge Ge9 1 0.75000000 0.00000000 0.28826200 1.0
Ge Ge10 1 0.75000000 0.00000000 0.71173800 1.0
Ge Ge11 1 0.50000000 0.83168900 0.59205100 1.0
Ge Ge12 1 0.25000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.16831100 0.59205100 1.0
Ge Ge14 1 0.50000000 0.16831100 0.40794900 1.0
Ge Ge15 1 0.25000000 0.00000000 0.28826200 1.0
Ge Ge16 1 0.25000000 0.00000000 0.71173800 1.0
Ge Ge17 1 0.75000000 0.00000000 0.00000000 1.0
Ge Ge18 1 0.50000000 0.33168900 0.90794900 1.0
Ge Ge19 1 0.25000000 0.50000000 0.78826200 1.0
Ge Ge20 1 0.25000000 0.50000000 0.21173800 1.0
Ge Ge21 1 0.00000000 0.33168900 0.09205100 1.0
Ge Ge22 1 0.75000000 0.50000000 0.50000000 1.0
Ge Ge23 1 0.50000000 0.66831100 0.09205100 1.0
Ge Ge24 1 0.00000000 0.66831100 0.90794900 1.0
Ge Ge25 1 0.75000000 0.50000000 0.78826200 1.0
Ge Ge26 1 0.75000000 0.50000000 0.21173800 1.0
Ge Ge27 1 0.25000000 0.50000000 0.50000000 1.0
Ru Ru28 1 0.50000000 0.09425900 0.85479900 1.0
Ru Ru29 1 0.00000000 0.09425900 0.14520100 1.0
Ru Ru30 1 0.50000000 0.90574100 0.14520100 1.0
Ru Ru31 1 0.00000000 0.90574100 0.85479900 1.0
Ru Ru32 1 0.25000000 0.00000000 0.50000000 1.0
Ru Ru33 1 0.75000000 0.00000000 0.50000000 1.0
Ru Ru34 1 0.00000000 0.59425900 0.35479900 1.0
Ru Ru35 1 0.50000000 0.59425900 0.64520100 1.0
Ru Ru36 1 0.00000000 0.40574100 0.64520100 1.0
Ru Ru37 1 0.50000000 0.40574100 0.35479900 1.0
Ru Ru38 1 0.75000000 0.50000000 0.00000000 1.0
Ru Ru39 1 0.25000000 0.50000000 0.00000000 1.0
|
[
[
3.99808828394438,
7.110589944532096,
6.358858003487045
],
[
5.624689670690002,
2.890223838590688,
10.548162347613463
],
[
2.1313319708348413,
4.977135243396874,
2.8207316862527376
],
[
3.757933357580463,
0.7567691374554656,
7.0100360303791565
],
[
3.1983633126721487,
3.3337147374014093,
8.5273054170004
],
[
4.55160540435749,
5.5994984182956635,
9.157911109767644
],
[
5.996300782401621,
2.2678606636918985,
5.240631959435486
],
[
1.0345457853767503,
1.8853181956893355,
5.794658039055034
],
[
6.36007936890771,
7.867359081987562,
4.254249436333829
],
[
4.557658328852694,
4.533644344586153,
4.8415886168658
],
[
6.721475856148092,
5.982040886298226,
7.574235994811167
],
[
1.7597208591232223,
5.5994984182956635,
8.128262074430713
],
[
3.204416237167354,
2.2678606636918985,
4.210982924098557
],
[
3.568194823673443,
7.867359081987561,
3.2246004009968994
],
[
2.501283285405088,
1.8839178057727417,
1.817611863707269
],
[
2.8723569335364294,
7.466580075632952,
9.411260323501537
],
[
5.254738356119756,
5.983441276214821,
11.551282170158933
],
[
4.883664707988414,
0.4007790063546106,
3.957633710364664
],
[
2.4820685481452873,
3.933679540993781,
6.169622499264635
],
[
5.273953093379555,
3.9336795409937806,
7.199271534601565
]
] |
[
[
5.583769090468535,
0,
2.05929807067386
],
[
2.172252551056309,
7.867359081987562,
2.7097758833284344
],
[
0,
0,
8.599820079863907
]
] |
[
57,
57,
57,
57,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.659005
| 0
| 0.001681
| 72
| 72
|
[
"Ge",
"La",
"Ru"
] |
mp-1218844
|
mp-1218844
|
Sr2FeCu(PbO3)2
|
# generated using pymatgen
data_Sr2FeCu(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92305300
_cell_length_b 3.97830600
_cell_length_c 12.27314287
_cell_angle_alpha 88.43025460
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeCu(PbO3)2
_chemical_formula_sum 'Sr2 Fe1 Cu1 Pb2 O6'
_cell_volume 191.47634869
_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 0.00000000 0.01713300 0.35716100 1
Sr Sr1 1 0.00000000 0.98286700 0.64283900 1
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Pb Pb4 1 0.50000000 0.50207500 0.14322700 1
Pb Pb5 1 0.50000000 0.49792500 0.85677300 1
O O6 1 0.50000000 0.51758700 0.32115400 1
O O7 1 0.50000000 0.48241300 0.67884600 1
O O8 1 0.00000000 0.50000000 0.50000000 1
O O9 1 0.50000000 0.00000000 0.50000000 1
O O10 1 0.00000000 0.12319400 0.14407600 1
O O11 1 0.00000000 0.87680600 0.85592400 1
|
# generated using pymatgen
data_Sr2FeCu(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97830600
_cell_length_b 3.92305300
_cell_length_c 12.27314287
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.56974540
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeCu(PbO3)2
_chemical_formula_sum 'Sr2 Fe1 Cu1 Pb2 O6'
_cell_volume 191.47634867
_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 0.01713300 0.00000000 0.64283900 1.0
Sr Sr1 1 0.98286700 0.00000000 0.35716100 1.0
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb4 1 0.50207500 0.50000000 0.85677300 1.0
Pb Pb5 1 0.49792500 0.50000000 0.14322700 1.0
O O6 1 0.51758700 0.50000000 0.67884600 1.0
O O7 1 0.48241300 0.50000000 0.32115400 1.0
O O8 1 0.50000000 0.00000000 0.50000000 1.0
O O9 1 0.00000000 0.50000000 0.50000000 1.0
O O10 1 0.12319400 0.00000000 0.85592400 1.0
O O11 1 0.87680600 0.00000000 0.14407600 1.0
|
[
[
3.9230529999999995,
3.908678281829234,
4.276374238235012
],
[
3.923053,
0.06813473745947324,
7.887787719437013
],
[
1.9615264999999997,
1.9884065096443535,
6.082080978836013
],
[
0,
0,
0
],
[
1.9615264999999997,
1.9801546226293292,
1.7035811130705838
],
[
1.9615264999999997,
1.9966583966593778,
10.460580844601441
],
[
1.9615264999999997,
1.918466299074123,
3.8889951164131054
],
[
1.9615264999999997,
2.058346720214584,
8.275166841258919
],
[
3.923053,
1.9884065096443535,
6.0820809788360135
],
[
1.9615265,
0,
6.136571434999999
],
[
-2.1351064917851496e-16,
3.4868935161904537,
1.672710214323479
],
[
3.923053,
0.48991950309825305,
10.491451743348547
]
] |
[
[
3.923053,
0,
2.4021771496677106e-16
],
[
-2.4350956674397185e-16,
3.976813019288707,
-0.10898091232797318
],
[
0,
0,
12.27314287
]
] |
[
38,
38,
26,
29,
82,
82,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.986785
| 0.4278
| 0.004735
| 10
| 10
|
[
"Cu",
"Fe",
"O",
"Pb",
"Sr"
] |
mp-567859
|
mp-567859
|
Sm(FeSi)2
|
# generated using pymatgen
data_Sm(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58488675
_cell_length_b 5.58488675
_cell_length_c 5.58488675
_cell_angle_alpha 138.00552546
_cell_angle_beta 138.00552546
_cell_angle_gamma 60.89453619
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(FeSi)2
_chemical_formula_sum 'Sm1 Fe2 Si2'
_cell_volume 77.12725856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.36217300 0.36217300 0.00000000 1
Si Si4 1 0.63782700 0.63782700 0.00000000 1
|
# generated using pymatgen
data_Sm(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00238600
_cell_length_b 4.00238600
_cell_length_c 9.62941601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(FeSi)2
_chemical_formula_sum 'Sm2 Fe4 Si4'
_cell_volume 154.25451737
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.00000000 0.00000000 0.63782700 1.0
Si Si7 1 0.50000000 0.50000000 0.86217300 1.0
Si Si8 1 0.50000000 0.50000000 0.13782700 1.0
Si Si9 1 0.00000000 0.00000000 0.36217300 1.0
|
[
[
0,
0,
0
],
[
2.664854292263101,
0.9239634392195987,
1.358296682838988
],
[
0.5213261014665744,
2.7718903176587966,
1.3582966832550318
],
[
1.153948511738258,
1.3385384426899187,
3.00657195808612
],
[
2.032231881991418,
2.357315314188476,
-0.28997859199209913
]
] |
[
[
3.7366183876613643,
0,
-1.4341466923690338
],
[
-0.5504379939316888,
3.6958537568783947,
-1.4341466915369459
],
[
0,
0,
5.58488675
]
] |
[
62,
26,
26,
14,
14
] |
[
1,
1,
1
] | -0.618953
| 0
| 0
| 139
| 139
|
[
"Fe",
"Si",
"Sm"
] |
mp-1066254
|
mp-1066254
|
YAu
|
# generated using pymatgen
data_YAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84125707
_cell_length_b 5.84125707
_cell_length_c 4.70094100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.71920985
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAu
_chemical_formula_sum 'Y2 Au2'
_cell_volume 97.15620597
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.86097600 0.13902400 0.75000000 1
Y Y1 1 0.13902400 0.86097600 0.25000000 1
Au Au2 1 0.58702700 0.41297300 0.75000000 1
Au Au3 1 0.41297300 0.58702700 0.25000000 1
|
# generated using pymatgen
data_YAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73405200
_cell_length_b 11.06968800
_cell_length_c 4.70094100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAu
_chemical_formula_sum 'Y4 Au4'
_cell_volume 194.31241174
_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 0.50000000 0.63902400 0.75000000 1.0
Y Y1 1 0.00000000 0.86097600 0.25000000 1.0
Y Y2 1 0.00000000 0.13902400 0.75000000 1.0
Y Y3 1 0.50000000 0.36097600 0.25000000 1.0
Au Au4 1 0.50000000 0.91297300 0.75000000 1.0
Au Au5 1 0.00000000 0.58702700 0.25000000 1.0
Au Au6 1 0.00000000 0.41297300 0.75000000 1.0
Au Au7 1 0.50000000 0.08702700 0.25000000 1.0
|
[
[
3.046284577370766,
3.52570575,
3.189527673858973
],
[
0.4918913733767188,
1.17523525,
1.4582239437919873
],
[
2.0770048138394435,
3.52570575,
0.3160742328856804
],
[
1.4611711369080407,
1.17523525,
4.33167738476528
]
] |
[
[
3.5381759507474837,
0,
-1.1935054523490407
],
[
7.559689696893537e-16,
4.700941,
2.878496174315279e-16
],
[
0,
0,
5.84125707
]
] |
[
39,
39,
79,
79
] |
[
1,
1,
1
] | -0.885677
| 0
| 0
| 63
| 63
|
[
"Au",
"Y"
] |
mp-1079229
|
mp-1079229
|
Mg3Pd
|
# generated using pymatgen
data_Mg3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68210399
_cell_length_b 4.68210399
_cell_length_c 8.32967800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999991
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Pd
_chemical_formula_sum 'Mg6 Pd2'
_cell_volume 158.13971668
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.25000000 1
Mg Mg1 1 0.00000000 0.00000000 0.75000000 1
Mg Mg2 1 0.33333300 0.66666700 0.92368100 1
Mg Mg3 1 0.66666700 0.33333300 0.07631900 1
Mg Mg4 1 0.66666700 0.33333300 0.42368100 1
Mg Mg5 1 0.33333300 0.66666700 0.57631900 1
Pd Pd6 1 0.33333300 0.66666700 0.25000000 1
Pd Pd7 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Mg3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68210399
_cell_length_b 4.68210399
_cell_length_c 8.32967800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Pd
_chemical_formula_sum 'Mg6 Pd2'
_cell_volume 158.13971629
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.25000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.75000000 1.0
Mg Mg2 1 0.33333333 0.66666667 0.92368100 1.0
Mg Mg3 1 0.66666667 0.33333333 0.07631900 1.0
Mg Mg4 1 0.66666667 0.33333333 0.42368100 1.0
Mg Mg5 1 0.33333333 0.66666667 0.57631900 1.0
Pd Pd6 1 0.33333333 0.66666667 0.25000000 1.0
Pd Pd7 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
6.247258499999999
],
[
0,
0,
2.0824195
],
[
2.341051998184649,
1.3516069988872748,
0.6357126952820011
],
[
6.408908960431598e-16,
2.70321399777455,
7.693965304718
],
[
6.408908960431598e-16,
2.70321399777455,
4.800551695282
],
[
2.341051998184649,
1.3516069988872748,
3.5291263047180004
],
[
2.341051998184649,
1.3516069988872748,
6.247258500000001
],
[
6.408908960431598e-16,
2.70321399777455,
2.0824195000000003
]
] |
[
[
4.682103996369296,
0,
1.3263321157131652e-15
],
[
-2.341051998184647,
4.0548209966618245,
2.8669618323142754e-16
],
[
0,
0,
8.329678
]
] |
[
12,
12,
12,
12,
12,
12,
46,
46
] |
[
1,
1,
1
] | -0.411245
| 0
| 0.010129
| 194
| 194
|
[
"Mg",
"Pd"
] |
mp-20132
|
mp-20132
|
InHg
|
# generated using pymatgen
data_InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00097854
_cell_length_b 5.00097854
_cell_length_c 5.00097792
_cell_angle_alpha 44.19091022
_cell_angle_beta 44.19091022
_cell_angle_gamma 44.19091236
_symmetry_Int_Tables_number 1
_chemical_formula_structural InHg
_chemical_formula_sum 'In1 Hg1'
_cell_volume 55.21828323
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.50000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76224379
_cell_length_b 3.76224379
_cell_length_c 13.51386788
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InHg
_chemical_formula_sum 'In3 Hg3'
_cell_volume 165.65485520
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.33333333 0.66666667 0.16666667 1.0
In In1 1 1.00000000 1.00000000 0.50000000 1.0
In In2 1 0.66666667 0.33333333 0.83333333 1.0
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg4 1 0.66666667 0.33333333 0.33333333 1.0
Hg Hg5 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
2.4708264331509997,
1.58371925572369,
3.9156592386040683
],
[
0,
0,
0
]
] |
[
[
3.4859388859311737,
0,
1.415170278604068
],
[
1.4557139803708257,
3.16743851144738,
1.4151702786040679
],
[
0,
0,
5.00097792
]
] |
[
49,
80
] |
[
1,
1,
1
] | 0.004878
| 0
| 0.004878
| 166
| 166
|
[
"Hg",
"In"
] |
mp-1289745
|
mp-1289745
|
Ba2FeMoO6
|
# generated using pymatgen
data_Ba2FeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80056409
_cell_length_b 5.80076706
_cell_length_c 10.03382888
_cell_angle_alpha 90.04039950
_cell_angle_beta 106.73852204
_cell_angle_gamma 120.03941138
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2FeMoO6
_chemical_formula_sum 'Ba4 Fe2 Mo2 O12'
_cell_volume 275.57648782
_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 0.75234900 0.37680000 0.12441500 1
Ba Ba1 1 0.74820100 0.87294500 0.62586400 1
Ba Ba2 1 0.25233900 0.62799600 0.87537200 1
Ba Ba3 1 0.24725400 0.12239600 0.37429300 1
Fe Fe4 1 0.01096000 0.51122100 0.49989700 1
Fe Fe5 1 0.99162200 0.99184600 0.00007800 1
Mo Mo6 1 0.50071300 0.74941000 0.25099700 1
Mo Mo7 1 0.49853400 0.24977100 0.74901900 1
O O8 1 0.75349700 0.62767500 0.87313200 1
O O9 1 0.73419300 0.10390500 0.37066400 1
O O10 1 0.26467800 0.39554300 0.12908700 1
O O11 1 0.24603700 0.87272400 0.62644700 1
O O12 1 0.73403000 0.36351900 0.62947200 1
O O13 1 0.75418400 0.88038300 0.12665600 1
O O14 1 0.24207000 0.36780600 0.62427300 1
O O15 1 0.25535200 0.88233600 0.12418600 1
O O16 1 0.26579300 0.13562500 0.87078700 1
O O17 1 0.24670400 0.61943700 0.37376800 1
O O18 1 0.75799900 0.13131600 0.87599100 1
O O19 1 0.74349100 0.61734800 0.37560300 1
|
# generated using pymatgen
data_Ba2FeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.04904192
_cell_length_b 5.79720976
_cell_length_c 10.03989412
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.55475689
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2FeMoO6
_chemical_formula_sum 'Ba8 Fe4 Mo4 O24'
_cell_volume 551.15297629
_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 0.62564600 0.75091250 0.12548200 1.0
Ba Ba1 1 0.62564600 0.24908750 0.62548200 1.0
Ba Ba2 1 0.37435400 0.75091250 0.37451800 1.0
Ba Ba3 1 0.37435400 0.24908750 0.87451800 1.0
Ba Ba4 1 0.12564600 0.25091250 0.12548200 1.0
Ba Ba5 1 0.12564600 0.74908750 0.62548200 1.0
Ba Ba6 1 0.87435400 0.25091250 0.37451800 1.0
Ba Ba7 1 0.87435400 0.74908750 0.87451800 1.0
Fe Fe8 1 0.50000000 0.75968750 0.75000000 1.0
Fe Fe9 1 0.00000000 0.74031250 0.25000000 1.0
Fe Fe10 1 0.00000000 0.25968750 0.75000000 1.0
Fe Fe11 1 0.50000000 0.24031250 0.25000000 1.0
Mo Mo12 1 0.75000000 0.25000000 0.00000000 1.0
Mo Mo13 1 0.25000000 0.25000000 0.50000000 1.0
Mo Mo14 1 0.25000000 0.75000000 0.00000000 1.0
Mo Mo15 1 0.75000000 0.75000000 0.50000000 1.0
O O16 1 0.12642400 0.50256550 0.37676500 1.0
O O17 1 0.62989100 0.48226250 0.87923300 1.0
O O18 1 0.87010900 0.01773750 0.12076700 1.0
O O19 1 0.37357600 0.99743450 0.62323500 1.0
O O20 1 0.37010900 0.48226250 0.62076700 1.0
O O21 1 0.87357600 0.50256550 0.12323500 1.0
O O22 1 0.62507450 0.74134700 0.62562400 1.0
O O23 1 0.62507450 0.25865300 0.12562400 1.0
O O24 1 0.12989100 0.01773750 0.37923300 1.0
O O25 1 0.62642400 0.99743450 0.87676500 1.0
O O26 1 0.37492550 0.25865300 0.37437600 1.0
O O27 1 0.37492550 0.74134700 0.87437600 1.0
O O28 1 0.62642400 0.00256550 0.37676500 1.0
O O29 1 0.12989100 0.98226250 0.87923300 1.0
O O30 1 0.37010900 0.51773750 0.12076700 1.0
O O31 1 0.87357600 0.49743450 0.62323500 1.0
O O32 1 0.87010900 0.98226250 0.62076700 1.0
O O33 1 0.37357600 0.00256550 0.12323500 1.0
O O34 1 0.12507450 0.24134700 0.62562400 1.0
O O35 1 0.12507450 0.75865300 0.12562400 1.0
O O36 1 0.62989100 0.51773750 0.37923300 1.0
O O37 1 0.12642400 0.49743450 0.87676500 1.0
O O38 1 0.87492550 0.75865300 0.37437600 1.0
O O39 1 0.87492550 0.24134700 0.87437600 1.0
|
[
[
3.0389164630122623,
1.8584244620244754,
10.04387657070774
],
[
7.053503021898887,
4.331251476994199,
6.678110994626555
],
[
5.0608718035499525,
3.089594976670813,
3.345207347018083
],
[
0.994369681502315,
0.6178665406630078,
6.691797193454951
],
[
4.098339913486785,
2.4729853686939633,
6.708936715543734
],
[
8.027622360945314,
4.947445406444916,
13.364283201024191
],
[
6.055095496776043,
3.717863377594866,
10.025506522639796
],
[
2.013968289272917,
1.2310171094759792,
3.3521670118375506
],
[
3.8011276970261285,
0.6226369466057523,
2.5343222636164446
],
[
2.1671402785371763,
3.1190141295023617,
7.5416088636726855
],
[
4.388450728578429,
4.300961378679327,
10.85296595366876
],
[
5.785678882660299,
1.8473594955431727,
5.833351127388786
],
[
2.9524933677379273,
1.8334936475643666,
4.945563232034591
],
[
7.091112788244186,
4.32405133109514,
11.697104193715306
],
[
4.247451358961756,
4.3263425115427445,
5.846472260038951
],
[
5.838276550021603,
1.845889775040066,
10.888552897828488
],
[
1.0811905358759588,
0.6441433617791605,
1.7410865002464961
],
[
5.020747286091608,
3.1040645482232856,
8.368767276612322
],
[
2.3101759759605645,
3.1011745927558967,
2.511126354335133
],
[
3.744622302774694,
0.6242254324020394,
7.509684968227995
]
] |
[
[
5.550053471989062,
0,
1.6746783219362735
],
[
2.523389264162023,
4.9485538825146,
1.6705881765291692
],
[
0,
0,
10.03382888
]
] |
[
56,
56,
56,
56,
26,
26,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.501113
| 0.9037
| 0
| 15
| 15
|
[
"Ba",
"Fe",
"Mo",
"O"
] |
mp-1101773
|
mp-1101773
|
NdAlAu
|
# generated using pymatgen
data_NdAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62199800
_cell_length_b 7.55841000
_cell_length_c 7.75019400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAlAu
_chemical_formula_sum 'Nd4 Al4 Au4'
_cell_volume 270.75268563
_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 0.25000000 0.00859400 0.30686500 1
Nd Nd1 1 0.25000000 0.50859400 0.19313500 1
Nd Nd2 1 0.75000000 0.99140600 0.69313500 1
Nd Nd3 1 0.75000000 0.49140600 0.80686500 1
Al Al4 1 0.25000000 0.16969200 0.91911400 1
Al Al5 1 0.25000000 0.66969200 0.58088600 1
Al Al6 1 0.75000000 0.83030800 0.08088600 1
Al Al7 1 0.75000000 0.33030800 0.41911400 1
Au Au8 1 0.25000000 0.29781000 0.59216000 1
Au Au9 1 0.25000000 0.79781000 0.90784000 1
Au Au10 1 0.75000000 0.70219000 0.40784000 1
Au Au11 1 0.75000000 0.20219000 0.09216000 1
|
# generated using pymatgen
data_NdAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62199800
_cell_length_b 7.55841000
_cell_length_c 7.75019400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAlAu
_chemical_formula_sum 'Nd4 Al4 Au4'
_cell_volume 270.75268563
_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 0.25000000 0.00859400 0.69313500 1.0
Nd Nd1 1 0.25000000 0.50859400 0.80686500 1.0
Nd Nd2 1 0.75000000 0.99140600 0.30686500 1.0
Nd Nd3 1 0.75000000 0.49140600 0.19313500 1.0
Al Al4 1 0.25000000 0.16969200 0.08088600 1.0
Al Al5 1 0.25000000 0.66969200 0.41911400 1.0
Al Al6 1 0.75000000 0.83030800 0.91911400 1.0
Al Al7 1 0.75000000 0.33030800 0.58088600 1.0
Au Au8 1 0.25000000 0.29781000 0.40784000 1.0
Au Au9 1 0.25000000 0.79781000 0.09216000 1.0
Au Au10 1 0.75000000 0.70219000 0.59216000 1.0
Au Au11 1 0.75000000 0.20219000 0.90784000 1.0
|
[
[
1.1554995,
0.06495697554,
2.37826328181
],
[
1.1554994999999997,
3.84416197554,
1.4968337181900002
],
[
3.4664984999999993,
7.49345302446,
5.37193071819
],
[
3.4664984999999993,
3.7142480244600002,
6.253360281810001
],
[
1.1554995,
1.2826017097200002,
7.123311808116
],
[
1.1554994999999997,
5.06180670972,
4.501979191884001
],
[
3.4664984999999993,
6.2758082902800005,
0.6268821918840005
],
[
3.4664984999999997,
2.49660329028,
3.2482148081160003
],
[
1.1554994999999997,
2.2509700821000003,
4.58935487904
],
[
1.1554994999999995,
6.0301750821,
7.03593612096
],
[
3.4664984999999993,
5.3074399179,
3.1608391209600004
],
[
3.4664984999999997,
1.5282349179,
0.7142578790400003
]
] |
[
[
4.621998,
0,
2.8301575281827336e-16
],
[
-4.628191306571673e-16,
7.55841,
4.628191306571673e-16
],
[
0,
0,
7.750194
]
] |
[
60,
60,
60,
60,
13,
13,
13,
13,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.739337
| 0
| 0
| 62
| 62
|
[
"Al",
"Au",
"Nd"
] |
mp-2954
|
mp-2954
|
Dy(SiAu)2
|
# generated using pymatgen
data_Dy(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95799492
_cell_length_b 5.95799492
_cell_length_c 5.95799492
_cell_angle_alpha 138.02798439
_cell_angle_beta 138.02798439
_cell_angle_gamma 60.86014189
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(SiAu)2
_chemical_formula_sum 'Dy1 Si2 Au2'
_cell_volume 93.56169729
_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
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.61169300 0.61169300 0.00000000 1
Si Si2 1 0.38830700 0.38830700 0.00000000 1
Au Au3 1 0.75000000 0.25000000 0.50000000 1
Au Au4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Dy(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26759200
_cell_length_b 4.26759200
_cell_length_c 10.27453799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(SiAu)2
_chemical_formula_sum 'Dy2 Si4 Au4'
_cell_volume 187.12339421
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.88830700 1.0
Si Si3 1 0.00000000 0.00000000 0.61169300 1.0
Si Si4 1 0.00000000 0.00000000 0.38830700 1.0
Si Si5 1 0.50000000 0.50000000 0.11169300 1.0
Au Au6 1 0.50000000 0.00000000 0.75000000 1.0
Au Au7 1 0.00000000 0.50000000 0.75000000 1.0
Au Au8 1 0.00000000 0.50000000 0.25000000 1.0
Au Au9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.078683284939907,
2.410772039013635,
-0.5388846140459279
],
[
1.31956270600638,
1.5303749726631948,
3.4400891714865263
],
[
2.8418183602719456,
0.9852867529192074,
1.450602278847273
],
[
0.5564276306743404,
2.955860258757623,
1.4506022785933246
]
] |
[
[
3.984513725070748,
0,
-1.5283951810257528
],
[
-0.5862677341244621,
3.94114701167683,
-1.5283951815336492
],
[
0,
0,
5.95799492
]
] |
[
66,
14,
14,
79,
79
] |
[
1,
1,
1
] | -0.523383
| 0
| 0
| 139
| 139
|
[
"Au",
"Dy",
"Si"
] |
mp-561410
|
mp-561410
|
LiFeMoClO4
|
# generated using pymatgen
data_LiFeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11029065
_cell_length_b 7.00973100
_cell_length_c 7.18900595
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.43219081
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeMoClO4
_chemical_formula_sum 'Li2 Fe2 Mo2 Cl2 O8'
_cell_volume 257.44241680
_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 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.00000000 0.50000000 1
Fe Fe2 1 0.18274900 0.25000000 0.24914200 1
Fe Fe3 1 0.81725100 0.75000000 0.75085800 1
Mo Mo4 1 0.00057300 0.75000000 0.26185900 1
Mo Mo5 1 0.99942700 0.25000000 0.73814100 1
Cl Cl6 1 0.31150700 0.75000000 0.72511600 1
Cl Cl7 1 0.68849300 0.25000000 0.27488400 1
O O8 1 0.15448500 0.25000000 0.96029000 1
O O9 1 0.25060800 0.25000000 0.56428600 1
O O10 1 0.84551500 0.75000000 0.03971000 1
O O11 1 0.79555800 0.45968500 0.71003700 1
O O12 1 0.79555800 0.04031500 0.71003700 1
O O13 1 0.74939200 0.75000000 0.43571400 1
O O14 1 0.20444200 0.54031500 0.28996300 1
O O15 1 0.20444200 0.95968500 0.28996300 1
|
# generated using pymatgen
data_LiFeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11029065
_cell_length_b 7.00973100
_cell_length_c 7.18900595
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.43219081
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeMoClO4
_chemical_formula_sum 'Li2 Fe2 Mo2 Cl2 O8'
_cell_volume 257.44241700
_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 0.50000000 0.50000000 1.0
Li Li1 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.81725100 0.75000000 0.75085800 1.0
Fe Fe3 1 0.18274900 0.25000000 0.24914200 1.0
Mo Mo4 1 0.99942700 0.25000000 0.73814100 1.0
Mo Mo5 1 0.00057300 0.75000000 0.26185900 1.0
Cl Cl6 1 0.68849300 0.25000000 0.27488400 1.0
Cl Cl7 1 0.31150700 0.75000000 0.72511600 1.0
O O8 1 0.84551500 0.75000000 0.03971000 1.0
O O9 1 0.74939200 0.75000000 0.43571400 1.0
O O10 1 0.15448500 0.25000000 0.96029000 1.0
O O11 1 0.20444200 0.54031500 0.28996300 1.0
O O12 1 0.20444200 0.95968500 0.28996300 1.0
O O13 1 0.25060800 0.25000000 0.56428600 1.0
O O14 1 0.79555800 0.45968500 0.71003700 1.0
O O15 1 0.79555800 0.04031500 0.71003700 1.0
|
[
[
2.5543471107118054,
3.5048655,
3.53064007600844
],
[
2.5543471107118054,
0,
3.53064007600844
],
[
0.9336087602709433,
1.75243275,
1.7677415585392828
],
[
4.175085461152667,
5.25729825,
5.293538593477598
],
[
0.0029272817888754076,
5.25729825,
1.8824327221788062
],
[
5.1057669396347345,
1.75243275,
5.178847429838075
],
[
1.5913940108330045,
5.25729825,
5.173075758287872
],
[
3.5173002105906064,
1.75243275,
1.8882043937290076
],
[
0.7892166267966265,
1.75243275,
6.883798803824078
],
[
1.2802796414425281,
1.75243275,
4.024646304720746
],
[
4.319477594626984,
5.25729825,
0.1774813481928021
],
[
4.064262557407325,
3.2222681947350003,
5.002846937328295
],
[
4.064262557407325,
0.282597305265,
5.002846937328295
],
[
3.828414579981082,
5.25729825,
3.036633847296134
],
[
1.0444316640162856,
3.787462805265,
2.0584332146885855
],
[
1.0444316640162854,
6.7271336947350004,
2.0584332146885855
]
] |
[
[
5.108694221423611,
0,
-0.12772579798312064
],
[
-4.292222316016988e-16,
7.009731,
4.292222316016988e-16
],
[
0,
0,
7.18900595
]
] |
[
3,
3,
26,
26,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.956752
| 2.6717
| 0
| 11
| 11
|
[
"Cl",
"Fe",
"Li",
"Mo",
"O"
] |
mp-2932
|
mp-2932
|
Y2Si4Mo3
|
# generated using pymatgen
data_Y2Si4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93827100
_cell_length_b 6.75995000
_cell_length_c 6.87224581
_cell_angle_alpha 71.11938720
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Si4Mo3
_chemical_formula_sum 'Y4 Si8 Mo6'
_cell_volume 304.98187828
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.16984100 0.93777400 0.19081900 1
Y Y1 1 0.33015900 0.43777400 0.19081900 1
Y Y2 1 0.83015900 0.06222600 0.80918100 1
Y Y3 1 0.66984100 0.56222600 0.80918100 1
Si Si4 1 0.54496800 0.13138900 0.09032700 1
Si Si5 1 0.36855100 0.62814900 0.50479800 1
Si Si6 1 0.86855100 0.87185100 0.49520200 1
Si Si7 1 0.04496800 0.36861100 0.90967300 1
Si Si8 1 0.13144900 0.12814900 0.50479800 1
Si Si9 1 0.63144900 0.37185100 0.49520200 1
Si Si10 1 0.95503200 0.63138900 0.09032700 1
Si Si11 1 0.45503200 0.86861100 0.90967300 1
Mo Mo12 1 0.83733700 0.25105500 0.24960100 1
Mo Mo13 1 0.33733700 0.24894500 0.75039900 1
Mo Mo14 1 0.16266300 0.74894500 0.75039900 1
Mo Mo15 1 0.66266300 0.75105500 0.24960100 1
Mo Mo16 1 0.50000000 0.00000000 0.50000000 1
Mo Mo17 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Y2Si4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75995000
_cell_length_b 6.93827100
_cell_length_c 6.87224581
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.88061280
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Si4Mo3
_chemical_formula_sum 'Y4 Si8 Mo6'
_cell_volume 304.98187814
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.06222600 0.16984100 0.19081900 1.0
Y Y1 1 0.56222600 0.33015900 0.19081900 1.0
Y Y2 1 0.93777400 0.83015900 0.80918100 1.0
Y Y3 1 0.43777400 0.66984100 0.80918100 1.0
Si Si4 1 0.86861100 0.54496800 0.09032700 1.0
Si Si5 1 0.37185100 0.36855100 0.50479800 1.0
Si Si6 1 0.12814900 0.86855100 0.49520200 1.0
Si Si7 1 0.63138900 0.04496800 0.90967300 1.0
Si Si8 1 0.87185100 0.13144900 0.50479800 1.0
Si Si9 1 0.62814900 0.63144900 0.49520200 1.0
Si Si10 1 0.36861100 0.95503200 0.09032700 1.0
Si Si11 1 0.13138900 0.45503200 0.90967300 1.0
Mo Mo12 1 0.74894500 0.83733700 0.24960100 1.0
Mo Mo13 1 0.75105500 0.33733700 0.75039900 1.0
Mo Mo14 1 0.25105500 0.16266300 0.75039900 1.0
Mo Mo15 1 0.24894500 0.66266300 0.24960100 1.0
Mo Mo16 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo17 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
-0.003706276024325134,
1.2407974938487012,
5.7598681150890005
],
[
3.3762687239756746,
1.2407974938487012,
4.647538384911
],
[
4.539816277259392,
5.261686503283142,
1.1784028849110002
],
[
1.1598412772593916,
5.261686503283143,
2.2907326150890004
],
[
5.670894133881561,
0.5873498720089281,
3.1571353296720006
],
[
1.3911041837534592,
3.2824409167841604,
4.381164284679
],
[
-0.23496918251839258,
3.2200430803476836,
0.9120287846789998
],
[
2.245190867353506,
5.915134125122916,
6.626270829672001
],
[
4.771079183753459,
3.2824409167841604,
6.026242215321001
],
[
3.145005817481608,
3.220043080347683,
2.5571067153209994
],
[
2.29091913388156,
0.5873498720089282,
0.3120001703279995
],
[
-1.1347841326464934,
5.915134125122916,
3.7811356703279997
],
[
4.507758065218273,
1.6230265081681055,
1.1285999756729996
],
[
3.4083269360167927,
4.879457488963738,
4.597735475673001
],
[
0.028351936016792898,
4.879457488963739,
5.809671024327001
],
[
1.1277830652182737,
1.6230265081681055,
2.3405355243270005
],
[
-1.111919999382467,
3.2512419985659218,
3.4691355
],
[
2.268055000617533,
3.2512419985659218,
6.938271
]
] |
[
[
6.759950000000001,
0,
4.1392755649480755e-16
],
[
-2.2238399987649347,
6.502483997131844,
4.2080369170851547e-16
],
[
0,
0,
6.938271
]
] |
[
39,
39,
39,
39,
14,
14,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.642353
| 0
| 0
| 14
| 14
|
[
"Y",
"Si",
"Mo"
] |
mp-755593
|
mp-755593
|
Li4CoO3
|
# generated using pymatgen
data_Li4CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61416066
_cell_length_b 5.61416066
_cell_length_c 6.95633121
_cell_angle_alpha 70.48403099
_cell_angle_beta 70.48403099
_cell_angle_gamma 53.98686028
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CoO3
_chemical_formula_sum 'Li8 Co2 O6'
_cell_volume 164.41559394
_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 0.81244500 0.23352700 0.09106300 1
Li Li1 1 0.29757000 0.61293500 0.28115900 1
Li Li2 1 0.36086800 0.06396500 0.18529500 1
Li Li3 1 0.75663100 0.44922000 0.39015000 1
Li Li4 1 0.23352700 0.81244500 0.59106300 1
Li Li5 1 0.61293500 0.29757000 0.78115900 1
Li Li6 1 0.06396500 0.36086800 0.68529500 1
Li Li7 1 0.44922000 0.75663100 0.89015000 1
Co Co8 1 0.98335400 0.69752100 0.00469300 1
Co Co9 1 0.69752100 0.98335400 0.50469300 1
O O10 1 0.37691300 0.41245700 0.05548600 1
O O11 1 0.65534300 0.67154100 0.10677700 1
O O12 1 0.02452700 0.02879400 0.34361100 1
O O13 1 0.41245700 0.37691300 0.55548600 1
O O14 1 0.67154100 0.65534300 0.60677700 1
O O15 1 0.02879400 0.02452700 0.84361100 1
|
# generated using pymatgen
data_Li4CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00509200
_cell_length_b 5.09640400
_cell_length_c 6.95633121
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.01894468
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CoO3
_chemical_formula_sum 'Li16 Co4 O12'
_cell_volume 328.83118807
_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 0.47701400 0.71054100 0.09106300 1.0
Li Li1 1 0.04474750 0.65768250 0.28115900 1.0
Li Li2 1 0.28758350 0.35154850 0.18529500 1.0
Li Li3 1 0.39707450 0.84629450 0.39015000 1.0
Li Li4 1 0.47701400 0.28945900 0.59106300 1.0
Li Li5 1 0.04474750 0.34231750 0.78115900 1.0
Li Li6 1 0.28758350 0.64845150 0.68529500 1.0
Li Li7 1 0.39707450 0.15370550 0.89015000 1.0
Li Li8 1 0.97701400 0.21054100 0.09106300 1.0
Li Li9 1 0.54474750 0.15768250 0.28115900 1.0
Li Li10 1 0.78758350 0.85154850 0.18529500 1.0
Li Li11 1 0.89707450 0.34629450 0.39015000 1.0
Li Li12 1 0.97701400 0.78945900 0.59106300 1.0
Li Li13 1 0.54474750 0.84231750 0.78115900 1.0
Li Li14 1 0.78758350 0.14845150 0.68529500 1.0
Li Li15 1 0.89707450 0.65370550 0.89015000 1.0
Co Co16 1 0.15956250 0.85708350 0.00469300 1.0
Co Co17 1 0.15956250 0.14291650 0.50469300 1.0
Co Co18 1 0.65956250 0.35708350 0.00469300 1.0
Co Co19 1 0.65956250 0.64291650 0.50469300 1.0
O O20 1 0.10531500 0.51777200 0.05548600 1.0
O O21 1 0.33655800 0.00809900 0.10677700 1.0
O O22 1 0.47333950 0.50213350 0.34361100 1.0
O O23 1 0.10531500 0.48222800 0.55548600 1.0
O O24 1 0.33655800 0.99190100 0.60677700 1.0
O O25 1 0.47333950 0.49786650 0.84361100 1.0
O O26 1 0.60531500 0.01777200 0.05548600 1.0
O O27 1 0.83655800 0.50809900 0.10677700 1.0
O O28 1 0.97333950 0.00213350 0.34361100 1.0
O O29 1 0.60531500 0.98222800 0.55548600 1.0
O O30 1 0.83655800 0.49190100 0.60677700 1.0
O O31 1 0.97333950 0.99786650 0.84361100 1.0
|
[
[
-1.4752000054499455,
4.4244574958139,
-1.155834440691881
],
[
3.3518157237616855,
0.41504738182512974,
1.7879854422174815
],
[
1.791633181610937,
2.6674289900241845,
0.21023603797433177
],
[
-0.7833453250294053,
3.6829930524503602,
1.2245700933935426
],
[
1.475200005449945,
4.4244574958139,
2.3223311643081184
],
[
1.7445882762864915,
0.41504738182512924,
5.266151047217483
],
[
3.30477081843724,
2.6674289900241845,
3.688401642974332
],
[
0.7833453250294056,
3.6829930524503602,
4.702735698393543
],
[
-0.7283602222728853,
1.4799932479461924,
-0.5658793362757822
],
[
0.7283602222728858,
1.4799932479461935,
2.9122862687242175
],
[
2.638775291912945,
0.9768303260944973,
-0.009061835989034185
],
[
0.04127577599639068,
3.121683149501134,
-0.5196665085907388
],
[
2.5590751779581913,
4.390375332463624,
0.6147562920222672
],
[
2.457628708135233,
0.9768303260944983,
3.469103769010966
],
[
-0.041275775996390075,
3.121683149501135,
2.9584990964092617
],
[
2.537328822089986,
4.390375332463624,
4.092921897022268
]
] |
[
[
5.096404000048177,
0,
3.1206474229103836e-16
],
[
-2.5482020000240886,
4.637660001398176,
-1.8755202464373277
],
[
0,
0,
6.95633121
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
27,
27,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.850808
| 2.4111
| 0.042559
| 9
| 9
|
[
"Co",
"Li",
"O"
] |
mp-1205824
|
mp-1205824
|
ScTl3F6
|
# generated using pymatgen
data_ScTl3F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61053906
_cell_length_b 6.61053906
_cell_length_c 6.61053906
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTl3F6
_chemical_formula_sum 'Sc1 Tl3 F6'
_cell_volume 204.26578635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.78262000 0.78262000 0.21738000 1
F F5 1 0.21738000 0.21738000 0.78262000 1
F F6 1 0.78262000 0.21738000 0.78262000 1
F F7 1 0.21738000 0.78262000 0.21738000 1
F F8 1 0.21738000 0.78262000 0.78262000 1
F F9 1 0.78262000 0.21738000 0.21738000 1
|
# generated using pymatgen
data_ScTl3F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34871399
_cell_length_b 9.34871399
_cell_length_c 9.34871399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTl3F6
_chemical_formula_sum 'Sc4 Tl12 F24'
_cell_volume 817.06314361
_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
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl5 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl6 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl7 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl11 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl12 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl13 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.78262000 0.00000000 0.00000000 1.0
F F17 1 0.71738000 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.28262000 1.0
F F19 1 0.00000000 0.50000000 0.71738000 1.0
F F20 1 0.00000000 0.78262000 0.00000000 1.0
F F21 1 0.00000000 0.21738000 0.00000000 1.0
F F22 1 0.78262000 0.50000000 0.50000000 1.0
F F23 1 0.71738000 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.78262000 1.0
F F25 1 0.00000000 0.00000000 0.21738000 1.0
F F26 1 0.00000000 0.28262000 0.50000000 1.0
F F27 1 0.00000000 0.71738000 0.50000000 1.0
F F28 1 0.28262000 0.00000000 0.50000000 1.0
F F29 1 0.21738000 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.78262000 1.0
F F31 1 0.50000000 0.50000000 0.21738000 1.0
F F32 1 0.50000000 0.78262000 0.50000000 1.0
F F33 1 0.50000000 0.21738000 0.50000000 1.0
F F34 1 0.28262000 0.50000000 0.00000000 1.0
F F35 1 0.21738000 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.28262000 1.0
F F37 1 0.50000000 0.00000000 0.71738000 1.0
F F38 1 0.50000000 0.28262000 0.00000000 1.0
F F39 1 0.50000000 0.71738000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.9082982528897676,
1.3493706351447958,
3.3052695300000003
],
[
5.724894758669304,
4.0481119054343875,
9.91580859
],
[
3.8165965057795366,
2.6987412702895917,
6.61053906
],
[
5.973889514706361,
4.22417778590808,
6.61053906
],
[
1.6593034968527114,
1.173304754671103,
6.610539059999999
],
[
4.895243010242948,
1.173304754671103,
4.742268510862799
],
[
2.737950001316123,
4.22417778590808,
8.4788096091372
],
[
4.895243010242949,
1.1733047546711017,
8.4788096091372
],
[
2.737950001316122,
4.22417778590808,
4.7422685108628
]
] |
[
[
5.724894758669304,
0,
3.3052695299999995
],
[
1.9082982528897665,
5.397482540579183,
3.3052695300000003
],
[
0,
0,
6.610539059999999
]
] |
[
21,
81,
81,
81,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.901547
| 3.3232
| 0.027321
| 225
| 225
|
[
"F",
"Sc",
"Tl"
] |
mp-13037
|
mp-13037
|
TmGe2
|
# generated using pymatgen
data_TmGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14246142
_cell_length_b 8.14246142
_cell_length_c 3.90018500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.23533235
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGe2
_chemical_formula_sum 'Tm2 Ge4'
_cell_volume 124.43259339
_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 0.10288600 0.89711400 0.25000000 1
Tm Tm1 1 0.89711400 0.10288600 0.75000000 1
Ge Ge2 1 0.44586700 0.55413300 0.25000000 1
Ge Ge3 1 0.55413300 0.44586700 0.75000000 1
Ge Ge4 1 0.25355300 0.74644700 0.75000000 1
Ge Ge5 1 0.74644700 0.25355300 0.25000000 1
|
# generated using pymatgen
data_TmGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04503200
_cell_length_b 15.77455001
_cell_length_c 3.90018500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGe2
_chemical_formula_sum 'Tm4 Ge8'
_cell_volume 248.86518710
_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 0.50000000 0.39711400 0.75000000 1.0
Tm Tm1 1 0.00000000 0.10288600 0.25000000 1.0
Tm Tm2 1 0.00000000 0.89711400 0.75000000 1.0
Tm Tm3 1 0.50000000 0.60288600 0.25000000 1.0
Ge Ge4 1 0.50000000 0.05413300 0.75000000 1.0
Ge Ge5 1 0.00000000 0.44586700 0.25000000 1.0
Ge Ge6 1 0.50000000 0.24644700 0.25000000 1.0
Ge Ge7 1 0.00000000 0.25355300 0.75000000 1.0
Ge Ge8 1 0.00000000 0.55413300 0.75000000 1.0
Ge Ge9 1 0.50000000 0.94586700 0.25000000 1.0
Ge Ge10 1 0.00000000 0.74644700 0.25000000 1.0
Ge Ge11 1 0.50000000 0.75355300 0.75000000 1.0
|
[
[
2.9251387500000003,
3.5151257833013227,
5.56559513406695
],
[
0.9750462500000006,
0.40313408478826596,
1.5721158142908624
],
[
2.9251387500000003,
2.171237095484088,
0.32478633499521997
],
[
0.9750462500000008,
1.747022772605501,
6.812924613362593
],
[
0.9750462500000009,
2.9247733237558693,
3.263377403843584
],
[
2.92513875,
0.9934865443337194,
3.8743335445142284
]
] |
[
[
3.900185,
0,
2.38817453816626e-16
],
[
6.301042441193856e-16,
3.918259868089588,
-1.004750471642187
],
[
0,
0,
8.14246142
]
] |
[
69,
69,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.599243
| 0
| 0
| 63
| 63
|
[
"Ge",
"Tm"
] |
mvc-15303
|
mvc-15303
|
ReSbO6
|
# generated using pymatgen
data_ReSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38235000
_cell_length_b 5.21642900
_cell_length_c 5.36350923
_cell_angle_alpha 89.98314299
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReSbO6
_chemical_formula_sum 'Re2 Sb2 O12'
_cell_volume 206.54607466
_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 0.50000000 0.00000000 1
Re Re1 1 0.00000000 0.50000000 0.00000000 1
Sb Sb2 1 0.50000000 0.00000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.54979400 0.68928200 0.28757300 1
O O5 1 0.95044800 0.79274300 0.80905800 1
O O6 1 0.04979400 0.31071800 0.71242700 1
O O7 1 0.45044800 0.20725700 0.19094200 1
O O8 1 0.54955200 0.79274300 0.80905800 1
O O9 1 0.04955200 0.20725700 0.19094200 1
O O10 1 0.75000000 0.11999200 0.47702300 1
O O11 1 0.95020600 0.68928200 0.28757300 1
O O12 1 0.25000000 0.58526400 0.01628800 1
O O13 1 0.45020600 0.31071800 0.71242700 1
O O14 1 0.25000000 0.88000800 0.52297700 1
O O15 1 0.75000000 0.41473600 0.98371200 1
|
# generated using pymatgen
data_ReSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21642900
_cell_length_b 7.38235000
_cell_length_c 5.36350923
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01685701
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReSbO6
_chemical_formula_sum 'Re2 Sb2 O12'
_cell_volume 206.54607458
_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 0.50000000 0.00000000 1.0
Re Re1 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb2 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.31071800 0.45020600 0.28757300 1.0
O O5 1 0.20725700 0.04955200 0.80905800 1.0
O O6 1 0.68928200 0.95020600 0.71242700 1.0
O O7 1 0.79274300 0.54955200 0.19094200 1.0
O O8 1 0.20725700 0.45044800 0.80905800 1.0
O O9 1 0.79274300 0.95044800 0.19094200 1.0
O O10 1 0.88000800 0.25000000 0.47702300 1.0
O O11 1 0.31071800 0.04979400 0.28757300 1.0
O O12 1 0.41473600 0.75000000 0.01628800 1.0
O O13 1 0.68928200 0.54979400 0.71242700 1.0
O O14 1 0.11999200 0.75000000 0.52297700 1.0
O O15 1 0.58526400 0.25000000 0.98371200 1.0
|
[
[
2.6097924997792012,
5.363508997868083,
3.6911750000000003
],
[
2.6097924997792012,
5.363508997868083,
4.88127297481575e-16
],
[
0.0007889998896006477,
2.6817544989340414,
3.691175
],
[
0.0007889998896006476,
2.681754498934041,
1.642101102679196e-16
],
[
3.5960444041085045,
1.542400373043918,
4.058771735900001
],
[
4.1365642680923616,
4.339389862797155,
7.016539792800001
],
[
1.6219625956706971,
3.821108624824164,
0.3675967359000003
],
[
1.0814427316868402,
1.0241191350709276,
3.3253647928000003
],
[
4.1365642680923616,
4.339389862797155,
4.056985207200001
],
[
1.0814427316868402,
1.0241191350709276,
0.3658102072000001
],
[
0.626682490756674,
2.558517152690026,
5.536762500000001
],
[
3.5960444041085045,
1.542400373043918,
7.0147532641
],
[
3.0530138047164033,
0.08736083455727534,
1.8455875000000002
],
[
1.6219625956706971,
3.8211086248241646,
3.3235782641000005
],
[
4.591324509022527,
2.8049918451780567,
1.8455875000000008
],
[
2.164993195062798,
5.276148163310807,
5.536762500000001
]
] |
[
[
5.216429,
0,
3.194141538914714e-16
],
[
0.0015779997792012954,
5.363508997868083,
3.2842022053583927e-16
],
[
0,
0,
7.38235
]
] |
[
75,
75,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.859534
| 1.6831
| 0.04523
| 11
| 11
|
[
"O",
"Re",
"Sb"
] |
mp-1216923
|
mp-1216923
|
TmMn6InSn5
|
# generated using pymatgen
data_TmMn6InSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41244896
_cell_length_b 5.41244896
_cell_length_c 9.02801900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998733
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMn6InSn5
_chemical_formula_sum 'Tm1 Mn6 In1 Sn5'
_cell_volume 229.03970729
_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 0.33333300 0.66666700 0.00000000 1
Mn Mn1 1 0.33399000 0.16699500 0.75407700 1
Mn Mn2 1 0.83300500 0.16699500 0.75407700 1
Mn Mn3 1 0.83300500 0.66601000 0.75407700 1
Mn Mn4 1 0.33399000 0.16699500 0.24592300 1
Mn Mn5 1 0.83300500 0.16699500 0.24592300 1
Mn Mn6 1 0.83300500 0.66601000 0.24592300 1
In In7 1 0.00000000 0.00000000 0.50000000 1
Sn Sn8 1 0.66666700 0.33333300 0.00000000 1
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1
Sn Sn10 1 0.33333300 0.66666700 0.66691100 1
Sn Sn11 1 0.33333300 0.66666700 0.33308900 1
Sn Sn12 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_TmMn6InSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41244896
_cell_length_b 5.41244896
_cell_length_c 9.02801900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMn6InSn5
_chemical_formula_sum 'Tm1 Mn6 In1 Sn5'
_cell_volume 229.03967775
_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 0.33333333 0.66666667 0.00000000 1.0
Mn Mn1 1 0.33399000 0.16699500 0.75407700 1.0
Mn Mn2 1 0.83300500 0.16699500 0.75407700 1.0
Mn Mn3 1 0.83300500 0.66601000 0.75407700 1.0
Mn Mn4 1 0.33399000 0.16699500 0.24592300 1.0
Mn Mn5 1 0.83300500 0.16699500 0.24592300 1.0
Mn Mn6 1 0.83300500 0.66601000 0.24592300 1.0
In In7 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn8 1 0.66666667 0.33333333 0.00000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn10 1 0.33333333 0.66666667 0.66691100 1.0
Sn Sn11 1 0.33333333 0.66666667 0.33308900 1.0
Sn Sn12 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
2.7062249982608697,
1.562439332276192,
9.028019000000002
],
[
1.3504468675071488,
3.904559327948188,
2.2201975165370014
],
[
4.782497782688618e-16,
1.5655173377607756,
2.2201975165370005
],
[
-1.3504468675071453,
3.904559327948188,
2.2201975165370005
],
[
1.3504468675071488,
3.904559327948188,
6.807821483463002
],
[
4.782497782688618e-16,
1.5655173377607756,
6.807821483463001
],
[
-1.3504468675071453,
3.904559327948188,
6.807821483463001
],
[
0,
0,
4.5140095
],
[
1.1363585997463256e-15,
3.124878664552384,
9.028019
],
[
0,
0,
0
],
[
2.7062249982608697,
1.562439332276192,
3.007133820691001
],
[
2.7062249982608697,
1.562439332276192,
6.020885179309002
],
[
1.1363585997463256e-15,
3.124878664552384,
4.514009500000001
]
] |
[
[
5.412449996521737,
0,
1.5332222993434286e-15
],
[
-2.706224998260866,
4.687317996828576,
3.3141691472062105e-16
],
[
0,
0,
9.028019
]
] |
[
69,
25,
25,
25,
25,
25,
25,
49,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.105096
| 0
| 0.026926
| 187
| 187
|
[
"In",
"Mn",
"Sn",
"Tm"
] |
mp-1018100
|
mp-1018100
|
AlSb
|
# generated using pymatgen
data_AlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40042402
_cell_length_b 4.40042402
_cell_length_c 7.22063100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000037
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSb
_chemical_formula_sum 'Al2 Sb2'
_cell_volume 121.08625178
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.66666700 0.33333300 0.49992100 1
Al Al1 1 0.33333300 0.66666700 0.99992100 1
Sb Sb2 1 0.66666700 0.33333300 0.87517900 1
Sb Sb3 1 0.33333300 0.66666700 0.37517900 1
|
# generated using pymatgen
data_AlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40042402
_cell_length_b 4.40042402
_cell_length_c 7.22063100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSb
_chemical_formula_sum 'Al2 Sb2'
_cell_volume 121.08625198
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.66666667 0.33333333 0.49992100 1.0
Al Al1 1 0.33333333 0.66666667 0.99992100 1.0
Sb Sb2 1 0.66666667 0.33333333 0.87517900 1.0
Sb Sb3 1 0.33333333 0.66666667 0.37517900 1.0
|
[
[
-9.029970843432865e-16,
2.5405859972316116,
3.610885929849001
],
[
2.2002119976952086,
1.2702929986158056,
0.0005704298490012909
],
[
-9.029970843432865e-16,
2.5405859972316116,
0.9012863820510011
],
[
2.2002119976952086,
1.2702929986158056,
4.511601882051002
]
] |
[
[
4.400423995390417,
0,
1.2465386656013972e-15
],
[
-2.2002119976952086,
3.810878995847417,
2.694482595492064e-16
],
[
0,
0,
7.220631
]
] |
[
13,
13,
51,
51
] |
[
1,
1,
1
] | -0.247204
| 0.9121
| 0.008293
| 186
| 186
|
[
"Al",
"Sb"
] |
mp-20977
|
mp-20977
|
CuTeO3
|
# generated using pymatgen
data_CuTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82166500
_cell_length_b 6.06974100
_cell_length_c 7.20050400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuTeO3
_chemical_formula_sum 'Cu4 Te4 O12'
_cell_volume 254.43700026
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.00000000 1
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.50000000 0.50000000 1
Te Te4 1 0.99307400 0.99241100 0.25000000 1
Te Te5 1 0.49307400 0.50758900 0.75000000 1
Te Te6 1 0.50692600 0.49241100 0.25000000 1
Te Te7 1 0.00692600 0.00758900 0.75000000 1
O O8 1 0.41197300 0.69963200 0.44290200 1
O O9 1 0.91197300 0.80036800 0.55709800 1
O O10 1 0.08802700 0.19963200 0.05709800 1
O O11 1 0.58802700 0.30036800 0.94290200 1
O O12 1 0.58802700 0.30036800 0.55709800 1
O O13 1 0.08802700 0.19963200 0.44290200 1
O O14 1 0.91197300 0.80036800 0.94290200 1
O O15 1 0.41197300 0.69963200 0.05709800 1
O O16 1 0.66241800 0.05078800 0.25000000 1
O O17 1 0.16241800 0.44921200 0.75000000 1
O O18 1 0.83758200 0.55078800 0.25000000 1
O O19 1 0.33758200 0.94921200 0.75000000 1
|
# generated using pymatgen
data_CuTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82166500
_cell_length_b 6.06974100
_cell_length_c 7.20050400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuTeO3
_chemical_formula_sum 'Cu4 Te4 O12'
_cell_volume 254.43700026
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.50000000 1.0
Te Te4 1 0.99307400 0.99241100 0.25000000 1.0
Te Te5 1 0.49307400 0.50758900 0.75000000 1.0
Te Te6 1 0.50692600 0.49241100 0.25000000 1.0
Te Te7 1 0.00692600 0.00758900 0.75000000 1.0
O O8 1 0.41197300 0.69963200 0.44290200 1.0
O O9 1 0.91197300 0.80036800 0.55709800 1.0
O O10 1 0.08802700 0.19963200 0.05709800 1.0
O O11 1 0.58802700 0.30036800 0.94290200 1.0
O O12 1 0.58802700 0.30036800 0.55709800 1.0
O O13 1 0.08802700 0.19963200 0.44290200 1.0
O O14 1 0.91197300 0.80036800 0.94290200 1.0
O O15 1 0.41197300 0.69963200 0.05709800 1.0
O O16 1 0.66241800 0.05078800 0.25000000 1.0
O O17 1 0.16241800 0.44921200 0.75000000 1.0
O O18 1 0.83758200 0.55078800 0.25000000 1.0
O O19 1 0.33758200 0.94921200 0.75000000 1.0
|
[
[
-1.8583222218258636e-16,
3.0348705,
1.8583222218258636e-16
],
[
2.9108325,
0,
1.7823708519895441e-16
],
[
2.9108325,
0,
3.600252
],
[
-1.8583222218258636e-16,
3.0348705,
3.600252
],
[
5.7813441482100005,
6.023677735551,
1.8001260000000006
],
[
2.8705116482100004,
3.0809337644489996,
5.400378
],
[
2.95115335179,
2.9888072355509996,
1.8001260000000003
],
[
0.04032085179,
0.046063264448999997,
5.400378
],
[
2.3983687950449997,
4.246585035312,
3.1891176226080002
],
[
5.309201295045001,
4.858026464688,
4.011386377392
],
[
0.5124637049549999,
1.211714535312,
0.4111343773920001
],
[
3.423296204955,
1.823155964688,
6.7893696226080005
],
[
3.423296204955,
1.823155964688,
4.011386377392
],
[
0.5124637049549999,
1.211714535312,
3.1891176226080002
],
[
5.309201295045001,
4.858026464688,
6.7893696226080005
],
[
2.3983687950449997,
4.246585035312,
0.4111343773920004
],
[
3.85637568597,
0.30827000590799997,
1.8001260000000001
],
[
0.9455431859699999,
2.7266004940919997,
5.400378
],
[
4.87612181403,
3.343140505908,
1.8001260000000003
],
[
1.9652893140299996,
5.761470994091999,
5.400378
]
] |
[
[
5.821665,
0,
3.5647417039790883e-16
],
[
-3.716644443651727e-16,
6.069741,
3.716644443651727e-16
],
[
0,
0,
7.200504
]
] |
[
29,
29,
29,
29,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.214755
| 0
| 0.059186
| 62
| 62
|
[
"Cu",
"O",
"Te"
] |
mp-1225377
|
mp-1225377
|
Eu2FeP3Pt7
|
# generated using pymatgen
data_Eu2FeP3Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.79781898
_cell_length_b 13.79781898
_cell_length_c 13.79781898
_cell_angle_alpha 162.97958171
_cell_angle_beta 162.97958171
_cell_angle_gamma 24.16070926
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2FeP3Pt7
_chemical_formula_sum 'Eu2 Fe1 P3 Pt7'
_cell_volume 225.01160808
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.66480400 0.66480400 0.00000000 1
Eu Eu1 1 0.33519600 0.33519600 0.00000000 1
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1
P P3 1 0.88023600 0.88023600 0.00000000 1
P P4 1 0.11976400 0.11976400 0.00000000 1
P P5 1 0.25000000 0.75000000 0.50000000 1
Pt Pt6 1 0.42968100 0.92968100 0.50000000 1
Pt Pt7 1 0.92933400 0.42933400 0.50000000 1
Pt Pt8 1 0.57066600 0.07066600 0.50000000 1
Pt Pt9 1 0.07031900 0.57031900 0.50000000 1
Pt Pt10 1 0.79294600 0.79294600 0.00000000 1
Pt Pt11 1 0.20705400 0.20705400 0.00000000 1
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Eu2FeP3Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08375800
_cell_length_b 4.08375800
_cell_length_c 26.98453401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2FeP3Pt7
_chemical_formula_sum 'Eu4 Fe2 P6 Pt14'
_cell_volume 450.02321647
_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 0.50000000 0.50000000 0.83519600 1.0
Eu Eu1 1 0.00000000 0.00000000 0.66480400 1.0
Eu Eu2 1 0.00000000 0.00000000 0.33519600 1.0
Eu Eu3 1 0.50000000 0.50000000 0.16480400 1.0
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1.0
P P6 1 0.50000000 0.50000000 0.61976400 1.0
P P7 1 0.00000000 0.00000000 0.88023600 1.0
P P8 1 0.00000000 0.50000000 0.75000000 1.0
P P9 1 0.00000000 0.00000000 0.11976400 1.0
P P10 1 0.50000000 0.50000000 0.38023600 1.0
P P11 1 0.50000000 0.00000000 0.25000000 1.0
Pt Pt12 1 0.00000000 0.50000000 0.57031900 1.0
Pt Pt13 1 0.50000000 0.00000000 0.57066600 1.0
Pt Pt14 1 0.50000000 0.00000000 0.92933400 1.0
Pt Pt15 1 0.00000000 0.50000000 0.92968100 1.0
Pt Pt16 1 0.50000000 0.50000000 0.70705400 1.0
Pt Pt17 1 0.00000000 0.00000000 0.79294600 1.0
Pt Pt18 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt19 1 0.50000000 0.00000000 0.07031900 1.0
Pt Pt20 1 0.00000000 0.50000000 0.07066600 1.0
Pt Pt21 1 0.00000000 0.50000000 0.42933400 1.0
Pt Pt22 1 0.50000000 0.00000000 0.42968100 1.0
Pt Pt23 1 0.00000000 0.00000000 0.20705400 1.0
Pt Pt24 1 0.50000000 0.50000000 0.29294600 1.0
Pt Pt25 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.6248887721344127,
2.684333188376998,
3.744339516579795
],
[
1.3234761175690375,
1.3534481552626285,
8.844804422686328
],
[
1.9741824448517251,
2.0188906718198134,
13.193481459633063
],
[
3.475492917053006,
3.554200498799971,
9.428935712203137
],
[
0.472871972650444,
0.4835808448396563,
3.1602082270629883
],
[
0.941876754155018,
3.0283360077297203,
6.294571969776288
],
[
1.6513229059018237,
3.753848597336232,
11.035807854072944
],
[
3.714564204678511,
1.733556815390176,
11.02665157765351
],
[
2.298412066418353,
0.28533385642963793,
1.5624923613261676
],
[
0.23243060240821253,
2.302823418123209,
1.5533360854796316
],
[
3.1308401458307924,
3.2017425653136673,
7.125617718980397
],
[
0.817524743872658,
0.8360387783259592,
5.463526220285727
],
[
0,
0,
0
]
] |
[
[
4.038793826245139,
0,
-0.6043375206533854
],
[
-0.09042893654168893,
4.037781343639628,
-0.6043375200804857
],
[
0,
0,
13.797818979999999
]
] |
[
63,
63,
26,
15,
15,
15,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.77035
| 0
| 0
| 119
| 119
|
[
"Eu",
"Fe",
"P",
"Pt"
] |
mp-10569
|
mp-10569
|
YbSiIr
|
# generated using pymatgen
data_YbSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29490900
_cell_length_b 6.91845900
_cell_length_c 7.19020800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSiIr
_chemical_formula_sum 'Yb4 Si4 Ir4'
_cell_volume 213.65093217
_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 0.25000000 0.82735600 0.50690200 1
Yb Yb1 1 0.75000000 0.32735600 0.99309800 1
Yb Yb2 1 0.25000000 0.67264400 0.00690200 1
Yb Yb3 1 0.75000000 0.17264400 0.49309800 1
Si Si4 1 0.75000000 0.61156200 0.31047900 1
Si Si5 1 0.75000000 0.88843800 0.81047900 1
Si Si6 1 0.25000000 0.38843800 0.68952100 1
Si Si7 1 0.25000000 0.11156200 0.18952100 1
Ir Ir8 1 0.75000000 0.92658300 0.14813600 1
Ir Ir9 1 0.75000000 0.57341700 0.64813600 1
Ir Ir10 1 0.25000000 0.42658300 0.35186400 1
Ir Ir11 1 0.25000000 0.07341700 0.85186400 1
|
# generated using pymatgen
data_YbSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29490900
_cell_length_b 6.91845900
_cell_length_c 7.19020800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSiIr
_chemical_formula_sum 'Yb4 Si4 Ir4'
_cell_volume 213.65093217
_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 0.25000000 0.82735600 0.50690200 1.0
Yb Yb1 1 0.75000000 0.32735600 0.99309800 1.0
Yb Yb2 1 0.25000000 0.67264400 0.00690200 1.0
Yb Yb3 1 0.75000000 0.17264400 0.49309800 1.0
Si Si4 1 0.75000000 0.61156200 0.31047900 1.0
Si Si5 1 0.75000000 0.88843800 0.81047900 1.0
Si Si6 1 0.25000000 0.38843800 0.68952100 1.0
Si Si7 1 0.25000000 0.11156200 0.18952100 1.0
Ir Ir8 1 0.75000000 0.92658300 0.14813600 1.0
Ir Ir9 1 0.75000000 0.57341700 0.64813600 1.0
Ir Ir10 1 0.25000000 0.42658300 0.35186400 1.0
Ir Ir11 1 0.25000000 0.07341700 0.85186400 1.0
|
[
[
1.0737272499999995,
5.7240285644040005,
3.644730815616
],
[
3.2211817499999995,
2.264799064404,
7.140581184384001
],
[
1.0737272499999997,
4.653659935596,
0.04962681561600035
],
[
3.2211817499999995,
1.194430435596,
3.545477184384
],
[
3.221181749999999,
4.231066622958001,
2.2324085896320005
],
[
3.221181749999999,
6.146621877042,
5.827512589632001
],
[
1.0737272499999997,
2.6873923770420003,
4.9577994103680005
],
[
1.07372725,
0.771837122958,
1.362695410368
],
[
3.221181749999999,
6.410526495597001,
1.0651286522880006
],
[
3.221181749999999,
3.967162004403,
4.660232652288001
],
[
1.0737272499999997,
2.951296995597,
2.5299753477120004
],
[
1.07372725,
0.507932504403,
6.125079347712
]
] |
[
[
4.294909,
0,
2.62987327973958e-16
],
[
-4.236334334691099e-16,
6.918459,
4.236334334691099e-16
],
[
0,
0,
7.190208
]
] |
[
70,
70,
70,
70,
14,
14,
14,
14,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.880951
| 0
| 0
| 62
| 62
|
[
"Ir",
"Si",
"Yb"
] |
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