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-1517993
|
mp-1517993
|
Eu2HfSnO6
|
# generated using pymatgen
data_Eu2HfSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82415504
_cell_length_b 5.82415504
_cell_length_c 5.82415504
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2HfSnO6
_chemical_formula_sum 'Eu2 Hf1 Sn1 O6'
_cell_volume 139.69593971
_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 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Hf Hf2 1 0.00000000 0.00000000 -0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74985246 0.25014754 0.25014754 1
O O5 1 0.25014754 0.74985246 0.74985246 1
O O6 1 0.74985246 0.25014754 0.74985246 1
O O7 1 0.25014754 0.74985246 0.25014754 1
O O8 1 0.74985246 0.74985246 0.25014754 1
O O9 1 0.25014754 0.25014754 0.74985246 1
|
# generated using pymatgen
data_Eu2HfSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23659905
_cell_length_b 8.23659905
_cell_length_c 8.23659905
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2HfSnO6
_chemical_formula_sum 'Eu8 Hf4 Sn4 O24'
_cell_volume 558.78376023
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Hf Hf8 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf9 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf10 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf11 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn12 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.25014754 0.00000000 1.0
O O17 1 0.00000000 0.74985246 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.24985246 1.0
O O19 1 0.00000000 0.50000000 0.75014754 1.0
O O20 1 0.74985246 0.00000000 0.00000000 1.0
O O21 1 0.75014754 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.75014754 0.50000000 1.0
O O23 1 0.00000000 0.24985246 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.74985246 1.0
O O25 1 0.00000000 0.00000000 0.25014754 1.0
O O26 1 0.74985246 0.50000000 0.50000000 1.0
O O27 1 0.75014754 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.25014754 0.50000000 1.0
O O29 1 0.50000000 0.74985246 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.74985246 1.0
O O31 1 0.50000000 0.50000000 0.25014754 1.0
O O32 1 0.24985246 0.00000000 0.50000000 1.0
O O33 1 0.25014754 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.75014754 0.00000000 1.0
O O35 1 0.50000000 0.24985246 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.24985246 1.0
O O37 1 0.50000000 0.00000000 0.75014754 1.0
O O38 1 0.24985246 0.50000000 0.00000000 1.0
O O39 1 0.25014754 0.00000000 0.00000000 1.0
|
[
[
5.043866220219173,
3.566552007714738,
8.736232559999998
],
[
1.6812887400730596,
1.1888506692382448,
2.912077520000001
],
[
0,
0,
0
],
[
3.3625774801461166,
2.3777013384764913,
5.824155039999999
],
[
2.5224292247910074,
3.5658503956037793,
4.3689755758346
],
[
4.202725735501225,
1.1895522813492032,
7.279334504165398
],
[
4.202725735501225,
1.1895522813492032,
4.368975575834602
],
[
2.5224292247910074,
3.5658503956037793,
7.279334504165397
],
[
5.042873990856332,
3.5658503956037793,
5.824155039999998
],
[
1.6822809694359009,
1.1895522813492028,
5.82415504
]
] |
[
[
5.043866220219174,
0,
2.9120775199999995
],
[
1.6812887400730567,
4.755402676952984,
2.912077519999999
],
[
0,
0,
5.824155039999999
]
] |
[
63,
63,
72,
50,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.140215
| 0.2862
| 0.021989
| 225
| 225
|
[
"Eu",
"Hf",
"O",
"Sn"
] |
mp-975423
|
mp-975423
|
MnNiP
|
# generated using pymatgen
data_MnNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85401054
_cell_length_b 5.85401054
_cell_length_c 3.46400000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000613
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNiP
_chemical_formula_sum 'Mn3 Ni3 P3'
_cell_volume 102.80529618
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.60039400 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.60039400 0.00000000 1
Mn Mn2 1 0.39960600 0.39960600 0.00000000 1
Ni Ni3 1 0.25763000 0.00000000 0.50000000 1
Ni Ni4 1 0.00000000 0.25763000 0.50000000 1
Ni Ni5 1 0.74237000 0.74237000 0.50000000 1
P P6 1 0.00000000 0.00000000 0.00000000 1
P P7 1 0.33333300 0.66666700 0.50000000 1
P P8 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_MnNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85401054
_cell_length_b 5.85401054
_cell_length_c 3.46400000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNiP
_chemical_formula_sum 'Mn3 Ni3 P3'
_cell_volume 102.80530245
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.60039400 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.60039400 0.00000000 1.0
Mn Mn2 1 0.39960600 0.39960600 0.00000000 1.0
Ni Ni3 1 0.25763000 0.00000000 0.50000000 1.0
Ni Ni4 1 0.00000000 0.25763000 0.50000000 1.0
Ni Ni5 1 0.74237000 0.74237000 0.50000000 1.0
P P6 1 0.00000000 0.00000000 0.00000000 1.0
P P7 1 0.33333333 0.66666667 0.50000000 1.0
P P8 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
7.756263410325149e-16,
2.025891141119926,
1.1696490846710539
],
[
3.527718175019188e-32,
3.247555299078766e-17,
3.5147128041527598
],
[
1.1653513745986686e-15,
3.043830387385466,
4.096654463579037
],
[
1.7320000000000013,
3.7636091711165482,
2.1729213049535034
],
[
1.732000000000002,
5.069721528505393,
-1.41883599217695
],
[
1.7320000000000004,
1.3061123573888438,
-0.7540842279708535
],
[
0,
0,
0
],
[
1.7320000000000013,
3.379814352336929,
3.616018998991633e-7
],
[
1.7320000000000007,
1.6899071761684645,
2.92700545080095
]
] |
[
[
3.464,
0,
2.1210882561232157e-16
],
[
1.9409777156311836e-15,
5.069721528505393,
-2.9270047275971502
],
[
0,
0,
5.85401054
]
] |
[
25,
25,
25,
28,
28,
28,
15,
15,
15
] |
[
1,
1,
1
] | -0.54801
| 0
| 0.007221
| 189
| 189
|
[
"Mn",
"Ni",
"P"
] |
mp-1180089
|
mp-1180089
|
NaZrCu3Se4
|
# generated using pymatgen
data_NaZrCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03513600
_cell_length_b 6.03513600
_cell_length_c 6.03513600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZrCu3Se4
_chemical_formula_sum 'Na1 Zr1 Cu3 Se4'
_cell_volume 219.81695307
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1
Se Se5 1 0.23967500 0.23967500 0.23967500 1
Se Se6 1 0.76032500 0.76032500 0.23967500 1
Se Se7 1 0.23967500 0.76032500 0.76032500 1
Se Se8 1 0.76032500 0.23967500 0.76032500 1
|
# generated using pymatgen
data_NaZrCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03513600
_cell_length_b 6.03513600
_cell_length_c 6.03513600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZrCu3Se4
_chemical_formula_sum 'Na1 Zr1 Cu3 Se4'
_cell_volume 219.81695307
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1.0
Se Se5 1 0.23967500 0.23967500 0.23967500 1.0
Se Se6 1 0.76032500 0.76032500 0.23967500 1.0
Se Se7 1 0.23967500 0.76032500 0.76032500 1.0
Se Se8 1 0.76032500 0.23967500 0.76032500 1.0
|
[
[
3.017568,
3.017568,
3.0175680000000003
],
[
0,
0,
0
],
[
-1.84772749620474e-16,
3.017568,
1.84772749620474e-16
],
[
0,
0,
3.017568
],
[
3.017568,
0,
1.84772749620474e-16
],
[
1.4464712208,
1.4464712208,
1.4464712208000001
],
[
4.5886647792,
4.5886647792,
1.4464712208000006
],
[
1.4464712207999997,
4.5886647792,
4.5886647792
],
[
4.5886647792,
1.4464712208,
4.5886647792
]
] |
[
[
6.035136,
0,
3.69545499240948e-16
],
[
-3.69545499240948e-16,
6.035136,
3.69545499240948e-16
],
[
0,
0,
6.035136
]
] |
[
11,
40,
29,
29,
29,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.891075
| 1.8694
| 0.058947
| 215
| 215
|
[
"Cu",
"Na",
"Se",
"Zr"
] |
mvc-11655
|
mvc-11655
|
MgMn4O8
|
# generated using pymatgen
data_MgMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04332758
_cell_length_b 6.04332758
_cell_length_c 6.04332699
_cell_angle_alpha 59.22443565
_cell_angle_beta 59.22443565
_cell_angle_gamma 59.22443687
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn4O8
_chemical_formula_sum 'Mg1 Mn4 O8'
_cell_volume 153.31047594
_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
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.29692300 0.74718500 0.74718500 1
O O6 1 0.25281500 0.25281500 0.70307700 1
O O7 1 0.70307700 0.25281500 0.25281500 1
O O8 1 0.25281500 0.70307700 0.25281500 1
O O9 1 0.26812700 0.26812700 0.26812700 1
O O10 1 0.73187300 0.73187300 0.73187300 1
O O11 1 0.74718500 0.29692300 0.74718500 1
O O12 1 0.74718500 0.74718500 0.29692300 1
|
# generated using pymatgen
data_MgMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97234580
_cell_length_b 5.97234580
_cell_length_c 14.88924149
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn4O8
_chemical_formula_sum 'Mg3 Mn12 O24'
_cell_volume 459.93143814
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg1 1 1.00000000 1.00000000 0.50000000 1.0
Mg Mg2 1 0.66666667 0.33333333 0.83333333 1.0
Mn Mn3 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn7 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn8 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn9 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn10 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn11 1 0.33333333 0.16666667 0.66666667 1.0
Mn Mn12 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn13 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn14 1 0.33333333 0.66666667 0.66666667 1.0
O O15 1 0.03315867 0.51657933 0.26376433 1.0
O O16 1 0.18324600 0.36649200 0.06956900 1.0
O O17 1 0.63350800 0.81675400 0.06956900 1.0
O O18 1 0.18324600 0.81675400 0.06956900 1.0
O O19 1 0.00000000 0.00000000 0.26812700 1.0
O O20 1 0.66666667 0.33333333 0.06520633 1.0
O O21 1 0.48342067 0.51657933 0.26376433 1.0
O O22 1 0.48342067 0.96684133 0.26376433 1.0
O O23 1 0.69982533 0.84991267 0.59709767 1.0
O O24 1 0.84991267 0.69982533 0.40290233 1.0
O O25 1 0.30017467 0.15008733 0.40290233 1.0
O O26 1 0.84991267 0.15008733 0.40290233 1.0
O O27 1 0.66666667 0.33333333 0.60146033 1.0
O O28 1 0.33333333 0.66666667 0.39853967 1.0
O O29 1 0.15008733 0.84991267 0.59709767 1.0
O O30 1 0.15008733 0.30017467 0.59709767 1.0
O O31 1 0.36649200 0.18324600 0.93043100 1.0
O O32 1 0.51657933 0.03315867 0.73623567 1.0
O O33 1 0.96684133 0.48342067 0.73623567 1.0
O O34 1 0.51657933 0.48342067 0.73623567 1.0
O O35 1 0.33333333 0.66666667 0.93479367 1.0
O O36 1 0.00000000 0.00000000 0.73187300 1.0
O O37 1 0.81675400 0.18324600 0.93043100 1.0
O O38 1 0.81675400 0.63350800 0.93043100 1.0
|
[
[
3.4748988987663676,
2.4429037690766786,
5.972761859621182
],
[
4.353650153061389,
4.885807538153357,
4.426647546931772
],
[
0.8787512542950215,
2.4429037690766786,
1.4755491823105904
],
[
3.4748988987663676,
2.4429037690766786,
2.9510983646211812
],
[
0,
0,
0
],
[
4.401448072826726,
1.4507086316511093,
4.342550057389822
],
[
1.7570131301832386,
1.2352054327582411,
6.274206210001478
],
[
2.5483497247060085,
3.435098906502248,
7.602973661852539
],
[
4.0949063915731525,
1.2352054327582407,
7.602973661852539
],
[
1.8634284340590597,
1.3100169177824452,
2.764727884878377
],
[
5.086369363473675,
3.575790620370912,
9.180795834363984
],
[
2.8548914059595822,
3.6506021053951163,
4.342550057389822
],
[
5.192784667349496,
3.6506021053951163,
5.671317509240885
]
] |
[
[
5.192295288942692,
0,
2.9510983646211812
],
[
1.757502508590043,
4.885807538153357,
2.951098364621181
],
[
0,
0,
6.04332699
]
] |
[
12,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.050891
| 0
| 0.05698
| 166
| 166
|
[
"Mg",
"Mn",
"O"
] |
mp-980084
|
mp-980084
|
Th(CuSn)2
|
# generated using pymatgen
data_Th(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47524800
_cell_length_b 4.47524800
_cell_length_c 10.54345800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(CuSn)2
_chemical_formula_sum 'Th2 Cu4 Sn4'
_cell_volume 211.16273902
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.23902700 1
Th Th1 1 0.50000000 0.00000000 0.76097300 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
Cu Cu4 1 0.50000000 0.00000000 0.36493800 1
Cu Cu5 1 0.00000000 0.50000000 0.63506200 1
Sn Sn6 1 0.50000000 0.00000000 0.12805300 1
Sn Sn7 1 0.00000000 0.00000000 0.50000000 1
Sn Sn8 1 0.50000000 0.50000000 0.50000000 1
Sn Sn9 1 0.00000000 0.50000000 0.87194700 1
|
# generated using pymatgen
data_Th(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47524800
_cell_length_b 4.47524800
_cell_length_c 10.54345800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(CuSn)2
_chemical_formula_sum 'Th2 Cu4 Sn4'
_cell_volume 211.16273902
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.23902700 1.0
Th Th1 1 0.50000000 0.00000000 0.76097300 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.36493800 1.0
Cu Cu5 1 0.00000000 0.50000000 0.63506200 1.0
Sn Sn6 1 0.50000000 0.00000000 0.12805300 1.0
Sn Sn7 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn8 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn9 1 0.00000000 0.50000000 0.87194700 1.0
|
[
[
-1.3701495346476483e-16,
2.237624,
2.5201711353659997
],
[
2.237624,
0,
8.023286864634
],
[
0,
0,
0
],
[
2.237624,
2.237624,
2.7402990692952967e-16
],
[
2.237624,
0,
3.8477084756039996
],
[
-1.3701495346476483e-16,
2.237624,
6.695749524396
],
[
2.237624,
0,
1.350121427274
],
[
0,
0,
5.271729
],
[
2.237624,
2.237624,
5.271729
],
[
-1.3701495346476483e-16,
2.237624,
9.193336572726
]
] |
[
[
4.475248,
0,
2.7402990692952967e-16
],
[
-2.7402990692952967e-16,
4.475248,
2.7402990692952967e-16
],
[
0,
0,
10.543458
]
] |
[
90,
90,
29,
29,
29,
29,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.345697
| 0
| 0
| 129
| 129
|
[
"Cu",
"Sn",
"Th"
] |
mp-1069079
|
mp-1069079
|
FeBiO3
|
# generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87982800
_cell_length_b 5.30529985
_cell_length_c 5.30530409
_cell_angle_alpha 90.00001527
_cell_angle_beta 90.00001910
_cell_angle_gamma 90.00001910
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeBiO3
_chemical_formula_sum 'Fe2 Bi2 O6'
_cell_volume 137.34875639
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.47616700 0.00000000 0.50000100 1
Fe Fe1 1 0.47616300 0.50000000 0.00000000 1
Bi Bi2 1 0.04870700 0.00000000 0.00000000 1
Bi Bi3 1 0.04870700 0.50000000 0.49999900 1
O O4 1 0.85630600 0.50000000 0.00000000 1
O O5 1 0.85630300 0.00000000 0.50000000 1
O O6 1 0.33041300 0.24999900 0.25000100 1
O O7 1 0.33041200 0.75000100 0.74999900 1
O O8 1 0.33041200 0.24999900 0.74999800 1
O O9 1 0.33041200 0.75000200 0.25000100 1
|
# generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75141500
_cell_length_b 3.75141500
_cell_length_c 4.87982800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeBiO3
_chemical_formula_sum 'Fe1 Bi1 O3'
_cell_volume 68.67437817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.52383500 1.0
Bi Bi1 1 0.50000000 0.50000000 0.95129300 1.0
O O2 1 0.00000000 0.00000000 0.14369550 1.0
O O3 1 0.00000000 0.50000000 0.66958750 1.0
O O4 1 0.50000000 0.00000000 0.66958750 1.0
|
[
[
2.556214940723858,
0,
2.6526458875614973
],
[
2.5562353443178676,
2.6526499249997584,
5.305303944821525
],
[
4.642146217603742,
0,
5.305302542503943
],
[
4.642147101885751,
2.6526499249997584,
2.652656509770478
],
[
0.7012028889139706,
2.6526499249997584,
5.305304563211226
],
[
0.7012166441159609,
0,
2.652651811243901
],
[
3.2674698331750545,
1.326319657200029,
3.9789720264390254
],
[
3.2674755972886014,
3.978980192799488,
1.3263312990108513
],
[
3.2674747130030553,
1.326319657200029,
1.3263358973496682
],
[
3.2674755972903706,
3.978985498099337,
3.9789727334040856
]
] |
[
[
4.879827999999729,
0,
-0.0000016267291532246814
],
[
0.000001768564019161527,
5.305299849999517,
0.0000014139248901746216
],
[
0,
0,
5.30530409
]
] |
[
26,
26,
83,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.6476
| 1.6603
| 0.026811
| 99
| 99
|
[
"Bi",
"Fe",
"O"
] |
mp-554191
|
mp-554191
|
Na2UO4
|
# generated using pymatgen
data_Na2UO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52553300
_cell_length_b 5.76803000
_cell_length_c 9.90968800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2UO4
_chemical_formula_sum 'Na4 U2 O8'
_cell_volume 201.51727225
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.44303400 0.18286700 1
Na Na1 1 0.50000000 0.05696600 0.68286700 1
Na Na2 1 0.50000000 0.94303400 0.31713300 1
Na Na3 1 0.50000000 0.55696600 0.81713300 1
U U4 1 0.00000000 0.00000000 0.00000000 1
U U5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.00000000 0.35542200 0.67701400 1
O O7 1 0.50000000 0.29137400 0.44691700 1
O O8 1 0.00000000 0.85542200 0.82298600 1
O O9 1 0.50000000 0.70862600 0.55308300 1
O O10 1 0.00000000 0.64457800 0.32298600 1
O O11 1 0.50000000 0.20862600 0.94691700 1
O O12 1 0.00000000 0.14457800 0.17701400 1
O O13 1 0.50000000 0.79137400 0.05308300 1
|
# generated using pymatgen
data_Na2UO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52553300
_cell_length_b 5.76803000
_cell_length_c 9.90968800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2UO4
_chemical_formula_sum 'Na4 U2 O8'
_cell_volume 201.51727225
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.44303400 0.18286700 1.0
Na Na1 1 0.50000000 0.05696600 0.68286700 1.0
Na Na2 1 0.50000000 0.94303400 0.31713300 1.0
Na Na3 1 0.50000000 0.55696600 0.81713300 1.0
U U4 1 0.00000000 0.00000000 0.00000000 1.0
U U5 1 0.00000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.35542200 0.67701400 1.0
O O7 1 0.50000000 0.29137400 0.44691700 1.0
O O8 1 0.00000000 0.85542200 0.82298600 1.0
O O9 1 0.50000000 0.70862600 0.55308300 1.0
O O10 1 0.00000000 0.64457800 0.32298600 1.0
O O11 1 0.50000000 0.20862600 0.94691700 1.0
O O12 1 0.00000000 0.14457800 0.17701400 1.0
O O13 1 0.50000000 0.79137400 0.05308300 1.0
|
[
[
1.7627664999999997,
2.55543340302,
1.8121549154960002
],
[
1.7627665,
0.32858159698000006,
6.766998915496
],
[
1.7627664999999995,
5.439448403020001,
3.142689084504
],
[
1.7627664999999997,
3.21259659698,
8.097533084503999
],
[
0,
0,
0
],
[
-1.7659498692214772e-16,
2.884015,
4.954844
],
[
-1.2553148688368718e-16,
2.05008475866,
6.708997511632
],
[
1.7627665,
1.6806539732200003,
4.428808031896
],
[
-3.021264738058349e-16,
4.93409975866,
8.155534488368
],
[
1.7627664999999997,
4.08737602678,
5.4808799681039995
],
[
-2.2765848696060823e-16,
3.7179452413400003,
3.200690488368
],
[
1.7627665,
1.2033610267800001,
9.383652031896
],
[
-5.106350003846055e-17,
0.8339302413400002,
1.754153511632
],
[
1.7627664999999997,
4.564668973220001,
0.5260359681040003
]
] |
[
[
3.525533,
0,
2.1587663518691826e-16
],
[
-3.5318997384429543e-16,
5.76803,
3.5318997384429543e-16
],
[
0,
0,
9.909688
]
] |
[
11,
11,
11,
11,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.028273
| 1.8756
| 0
| 55
| 55
|
[
"Na",
"O",
"U"
] |
mp-862947
|
mp-862947
|
Ba2BiAu
|
# generated using pymatgen
data_Ba2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95649640
_cell_length_b 5.95649640
_cell_length_c 5.95649640
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2BiAu
_chemical_formula_sum 'Ba2 Bi1 Au1'
_cell_volume 149.43683270
_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 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ba2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42375799
_cell_length_b 8.42375799
_cell_length_c 8.42375799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2BiAu
_chemical_formula_sum 'Ba8 Bi4 Au4'
_cell_volume 597.74732934
_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 0.00000000 0.00000000 1.0
Bi Bi9 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi10 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi11 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
|
[
[
1.7194923999835174,
1.215864736227076,
2.9782481999999986
],
[
5.158477199950553,
3.6475942086812303,
8.934744599999997
],
[
0,
0,
0
],
[
3.4389847999670353,
2.4317294724541525,
5.956496399999997
]
] |
[
[
5.158477199950554,
0,
2.978248199999999
],
[
1.7194923999835172,
4.8634589449083085,
2.978248199999999
],
[
0,
0,
5.956496399999999
]
] |
[
56,
56,
83,
79
] |
[
1,
1,
1
] | -0.865387
| 0.4254
| 0
| 225
| 225
|
[
"Au",
"Ba",
"Bi"
] |
mp-556859
|
mp-556859
|
HgO
|
# generated using pymatgen
data_HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82209700
_cell_length_b 6.73641700
_cell_length_c 7.42844858
_cell_angle_alpha 88.83157374
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgO
_chemical_formula_sum 'Hg8 O8'
_cell_volume 291.28371858
_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
Hg Hg0 1 0.75000000 0.12155300 0.12399400 1
Hg Hg1 1 0.75000000 0.11396000 0.62203900 1
Hg Hg2 1 0.25000000 0.88604000 0.37796100 1
Hg Hg3 1 0.75000000 0.61398200 0.61727600 1
Hg Hg4 1 0.25000000 0.38601800 0.38272400 1
Hg Hg5 1 0.25000000 0.37874900 0.88239200 1
Hg Hg6 1 0.75000000 0.62125100 0.11760800 1
Hg Hg7 1 0.25000000 0.87844700 0.87600600 1
O O8 1 0.25000000 0.13447500 0.71865300 1
O O9 1 0.75000000 0.85872600 0.78027200 1
O O10 1 0.75000000 0.36504300 0.45846500 1
O O11 1 0.75000000 0.86552500 0.28134700 1
O O12 1 0.75000000 0.37172700 0.95955300 1
O O13 1 0.25000000 0.62827300 0.04044700 1
O O14 1 0.25000000 0.14127400 0.21972800 1
O O15 1 0.25000000 0.63495700 0.54153500 1
|
# generated using pymatgen
data_HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73641700
_cell_length_b 5.82209700
_cell_length_c 7.42844858
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.16842626
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgO
_chemical_formula_sum 'Hg8 O8'
_cell_volume 291.28371857
_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
Hg Hg0 1 0.87844700 0.25000000 0.12399400 1.0
Hg Hg1 1 0.88604000 0.25000000 0.62203900 1.0
Hg Hg2 1 0.11396000 0.75000000 0.37796100 1.0
Hg Hg3 1 0.38601800 0.25000000 0.61727600 1.0
Hg Hg4 1 0.61398200 0.75000000 0.38272400 1.0
Hg Hg5 1 0.62125100 0.75000000 0.88239200 1.0
Hg Hg6 1 0.37874900 0.25000000 0.11760800 1.0
Hg Hg7 1 0.12155300 0.75000000 0.87600600 1.0
O O8 1 0.86552500 0.75000000 0.71865300 1.0
O O9 1 0.14127400 0.25000000 0.78027200 1.0
O O10 1 0.63495700 0.25000000 0.45846500 1.0
O O11 1 0.13447500 0.25000000 0.28134700 1.0
O O12 1 0.62827300 0.25000000 0.95955300 1.0
O O13 1 0.37172700 0.75000000 0.04044700 1.0
O O14 1 0.85872600 0.75000000 0.21972800 1.0
O O15 1 0.36504300 0.75000000 0.54153500 1.0
|
[
[
1.4555242499999996,
5.916354874618689,
0.8004147789610848
],
[
1.4555242499999996,
5.967493853479087,
4.49907343606646
],
[
4.3665727500000004,
0.7675224589662721,
2.7920096861797594
],
[
1.4555242499999999,
2.5998375268975322,
4.532377486396882
],
[
4.3665727500000004,
4.1351787855478275,
2.758705635849339
],
[
4.3665727500000004,
4.184135619122992,
6.469465171408366
],
[
1.4555242499999999,
2.5508806933223678,
0.8216179508378536
],
[
4.3665727500000004,
0.818661437826671,
6.490668343285135
],
[
4.3665727500000004,
5.82932499382927,
5.2195836195403995
],
[
1.4555242499999994,
0.9514826945244051,
5.776804262735053
],
[
1.4555242499999999,
4.276445752701369,
3.3184625192707333
],
[
1.4555242499999994,
0.9056913186160891,
2.0714995027058203
],
[
1.4555242499999999,
4.231428903668983,
7.041687112045398
],
[
4.3665727500000004,
2.5035874087763768,
0.24939601020082072
],
[
4.3665727500000004,
5.783533617920955,
1.5142788595111676
],
[
4.3665727500000004,
2.458570559743991,
3.9726206029754874
]
] |
[
[
5.822097,
0,
3.565006227687704e-16
],
[
-4.12400808462071e-16,
6.73501631244536,
-0.13736545775378042
],
[
0,
0,
7.42844858
]
] |
[
80,
80,
80,
80,
80,
80,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.637545
| 1.265
| 0.000508
| 11
| 11
|
[
"Hg",
"O"
] |
mp-1183038
|
mp-1183038
|
ZrZnIr2
|
# generated using pymatgen
data_ZrZnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49947177
_cell_length_b 4.49947177
_cell_length_c 4.49947177
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrZnIr2
_chemical_formula_sum 'Zr1 Zn1 Ir2'
_cell_volume 64.41241704
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ZrZnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36321400
_cell_length_b 6.36321400
_cell_length_c 6.36321400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrZnIr2
_chemical_formula_sum 'Zr4 Zn4 Ir8'
_cell_volume 257.64966825
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.5977712376206226,
1.8369016580929112,
4.499471769999999
],
[
3.896656856430933,
2.7553524871393673,
6.749207654999999
],
[
1.298885618810311,
0.9184508290464563,
2.2497358849999993
]
] |
[
[
3.8966568564309334,
0,
2.2497358849999998
],
[
1.29888561881031,
3.6738033161858232,
2.249735885
],
[
0,
0,
4.4994717699999995
]
] |
[
40,
30,
77,
77
] |
[
1,
1,
1
] | -0.645213
| 0
| 0
| 225
| 225
|
[
"Ir",
"Zn",
"Zr"
] |
mp-3626
|
mp-3626
|
SrZrO3
|
# generated using pymatgen
data_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87599138
_cell_length_b 5.87599138
_cell_length_c 8.33699900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.56694042
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZrO3
_chemical_formula_sum 'Sr4 Zr4 O12'
_cell_volume 287.83976286
_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 0.98755400 0.01244600 0.75000000 1
Sr Sr1 1 0.01244600 0.98755400 0.25000000 1
Sr Sr2 1 0.49485900 0.50514100 0.75000000 1
Sr Sr3 1 0.50514100 0.49485900 0.25000000 1
Zr Zr4 1 0.50000000 0.00000000 0.00000000 1
Zr Zr5 1 0.50000000 0.00000000 0.50000000 1
Zr Zr6 1 0.00000000 0.50000000 0.00000000 1
Zr Zr7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.95809600 0.44727400 0.75000000 1
O O9 1 0.04190400 0.55272600 0.25000000 1
O O10 1 0.44727400 0.95809600 0.25000000 1
O O11 1 0.55272600 0.04190400 0.75000000 1
O O12 1 0.20927800 0.79072200 0.54477200 1
O O13 1 0.79072200 0.20927800 0.04477200 1
O O14 1 0.79072200 0.20927800 0.45522800 1
O O15 1 0.20927800 0.79072200 0.95522800 1
O O16 1 0.29406600 0.29406600 0.00000000 1
O O17 1 0.70593400 0.70593400 0.50000000 1
O O18 1 0.70593400 0.70593400 0.00000000 1
O O19 1 0.29406600 0.29406600 0.50000000 1
|
# generated using pymatgen
data_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26869200
_cell_length_b 8.35091800
_cell_length_c 8.33699900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZrO3
_chemical_formula_sum 'Sr8 Zr8 O24'
_cell_volume 575.67952555
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.51244600 0.75000000 1.0
Sr Sr1 1 0.50000000 0.48755400 0.25000000 1.0
Sr Sr2 1 0.50000000 0.00514100 0.75000000 1.0
Sr Sr3 1 0.50000000 0.99485900 0.25000000 1.0
Sr Sr4 1 0.00000000 0.01244600 0.75000000 1.0
Sr Sr5 1 0.00000000 0.98755400 0.25000000 1.0
Sr Sr6 1 0.00000000 0.50514100 0.75000000 1.0
Sr Sr7 1 0.00000000 0.49485900 0.25000000 1.0
Zr Zr8 1 0.25000000 0.75000000 0.00000000 1.0
Zr Zr9 1 0.25000000 0.75000000 0.50000000 1.0
Zr Zr10 1 0.25000000 0.25000000 0.00000000 1.0
Zr Zr11 1 0.25000000 0.25000000 0.50000000 1.0
Zr Zr12 1 0.75000000 0.25000000 0.00000000 1.0
Zr Zr13 1 0.75000000 0.25000000 0.50000000 1.0
Zr Zr14 1 0.75000000 0.75000000 0.00000000 1.0
Zr Zr15 1 0.75000000 0.75000000 0.50000000 1.0
O O16 1 0.70268500 0.74458900 0.75000000 1.0
O O17 1 0.29731500 0.25541100 0.25000000 1.0
O O18 1 0.70268500 0.25541100 0.25000000 1.0
O O19 1 0.29731500 0.74458900 0.75000000 1.0
O O20 1 0.50000000 0.29072200 0.54477200 1.0
O O21 1 0.50000000 0.70927800 0.04477200 1.0
O O22 1 0.50000000 0.70927800 0.45522800 1.0
O O23 1 0.50000000 0.29072200 0.95522800 1.0
O O24 1 0.29406600 0.00000000 0.00000000 1.0
O O25 1 0.70593400 0.00000000 0.50000000 1.0
O O26 1 0.70593400 0.00000000 0.00000000 1.0
O O27 1 0.29406600 0.00000000 0.50000000 1.0
O O28 1 0.20268500 0.24458900 0.75000000 1.0
O O29 1 0.79731500 0.75541100 0.25000000 1.0
O O30 1 0.20268500 0.75541100 0.25000000 1.0
O O31 1 0.79731500 0.24458900 0.75000000 1.0
O O32 1 0.00000000 0.79072200 0.54477200 1.0
O O33 1 0.00000000 0.20927800 0.04477200 1.0
O O34 1 0.00000000 0.20927800 0.45522800 1.0
O O35 1 0.00000000 0.79072200 0.95522800 1.0
O O36 1 0.79406600 0.50000000 0.00000000 1.0
O O37 1 0.20593400 0.50000000 0.50000000 1.0
O O38 1 0.20593400 0.50000000 0.00000000 1.0
O O39 1 0.79406600 0.50000000 0.50000000 1.0
|
[
[
0.015714371475750926,
5.8025747129974174,
2.0842497500000006
],
[
5.802135157810538,
0.07312900851798064,
6.252749250000001
],
[
2.9394321435822435,
2.907644867925389,
2.0842497500000006
],
[
2.8784173857040454,
2.9680588535900094,
6.252749250000001
],
[
-0.02907092535685598,
2.937851860757699,
1.79900350883361e-16
],
[
-0.02907092535685598,
2.937851860757699,
4.1684995
],
[
2.8798538392862887,
5.875703721515398,
5.397010526500829e-16
],
[
2.8798538392862887,
5.875703721515398,
4.168499500000001
],
[
2.572472693896716,
5.629488232769017,
2.0842497500000006
],
[
3.2453768353895738,
0.24621548874638122,
6.252749250000001
],
[
5.603758499076356,
2.6280495063370783,
6.252749250000001
],
[
0.2140910302099329,
3.2476542151783203,
2.08424975
],
[
4.634107845742697,
1.2296555234312994,
3.7952353807720005
],
[
1.1837416835435923,
4.646048198084099,
7.963734880772001
],
[
1.1837416835435923,
4.646048198084099,
4.541763619228001
],
[
4.634107845742697,
1.2296555234312994,
0.3732641192280007
],
[
1.7108317396791017,
1.727844690571147,
2.1161030633146576e-16
],
[
4.107017789607187,
4.14785903094425,
4.168499500000001
],
[
4.107017789607187,
4.14785903094425,
8.336999
],
[
1.7108317396791017,
1.727844690571147,
4.1684995
]
] |
[
[
5.875991380000001,
0,
3.59800701766722e-16
],
[
-0.05814185071371196,
5.875703721515398,
3.5980070176672196e-16
],
[
0,
0,
8.336999
]
] |
[
38,
38,
38,
38,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.654051
| 3.4208
| 0.008195
| 63
| 63
|
[
"O",
"Sr",
"Zr"
] |
mp-1072399
|
mp-1072399
|
Be5Pt
|
# generated using pymatgen
data_Be5Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22654977
_cell_length_b 4.22654977
_cell_length_c 4.22654977
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be5Pt
_chemical_formula_sum 'Be5 Pt1'
_cell_volume 53.38791531
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.25000000 0.25000000 0.25000000 1
Be Be1 1 0.62448300 0.62448300 0.12655100 1
Be Be2 1 0.62448300 0.12655100 0.62448300 1
Be Be3 1 0.12655100 0.62448300 0.62448300 1
Be Be4 1 0.62448300 0.62448300 0.62448300 1
Pt Pt5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Be5Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97724401
_cell_length_b 5.97724401
_cell_length_c 5.97724401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be5Pt
_chemical_formula_sum 'Be20 Pt4'
_cell_volume 213.55166198
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.75000000 0.25000000 0.25000000 1.0
Be Be1 1 0.62448300 0.12448300 0.87551700 1.0
Be Be2 1 0.87551700 0.87551700 0.37551700 1.0
Be Be3 1 0.87551700 0.12448300 0.62448300 1.0
Be Be4 1 0.62448300 0.87551700 0.12448300 1.0
Be Be5 1 0.75000000 0.75000000 0.75000000 1.0
Be Be6 1 0.62448300 0.62448300 0.37551700 1.0
Be Be7 1 0.87551700 0.37551700 0.87551700 1.0
Be Be8 1 0.87551700 0.62448300 0.12448300 1.0
Be Be9 1 0.62448300 0.37551700 0.62448300 1.0
Be Be10 1 0.25000000 0.25000000 0.75000000 1.0
Be Be11 1 0.12448300 0.12448300 0.37551700 1.0
Be Be12 1 0.37551700 0.87551700 0.87551700 1.0
Be Be13 1 0.37551700 0.12448300 0.12448300 1.0
Be Be14 1 0.12448300 0.87551700 0.62448300 1.0
Be Be15 1 0.25000000 0.75000000 0.25000000 1.0
Be Be16 1 0.12448300 0.62448300 0.87551700 1.0
Be Be17 1 0.37551700 0.37551700 0.37551700 1.0
Be Be18 1 0.37551700 0.62448300 0.62448300 1.0
Be Be19 1 0.12448300 0.37551700 0.12448300 1.0
Pt Pt20 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt21 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt22 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt23 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.6602994711792762,
2.5882225772444003,
6.339824655000001
],
[
2.4401996474528507,
3.0142405624953925,
4.22654977
],
[
1.8326729020251042,
1.2958954367187812,
3.1742825799621803
],
[
1.8326729020251042,
1.2958954367187812,
5.278816960037821
],
[
3.655253138308344,
1.2958954367187812,
4.22654977
],
[
0,
0,
0
]
] |
[
[
3.6602994711792762,
0,
2.1132748850000005
],
[
1.2200998237264256,
3.4509634363258668,
2.1132748850000005
],
[
0,
0,
4.22654977
]
] |
[
4,
4,
4,
4,
4,
78
] |
[
1,
1,
1
] | -0.46163
| 0.1513
| 0
| 216
| 216
|
[
"Be",
"Pt"
] |
mp-752875
|
mp-752875
|
V3(O2F)2
|
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73163200
_cell_length_b 5.62311929
_cell_length_c 7.71405245
_cell_angle_alpha 84.83667277
_cell_angle_beta 87.13339596
_cell_angle_gamma 86.21360246
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 203.76450638
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.50000000 1
V V1 1 0.45299200 0.13447900 0.81854700 1
V V2 1 0.54700800 0.86552100 0.18145300 1
V V3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.99364800 0.33028500 0.16318000 1
V V5 1 0.00635200 0.66971500 0.83682000 1
O O6 1 0.80232400 0.03894700 0.26804400 1
O O7 1 0.69060900 0.87016100 0.93611200 1
O O8 1 0.69269100 0.19737300 0.60482500 1
O O9 1 0.70167700 0.54310300 0.26513300 1
O O10 1 0.30730900 0.80262700 0.39517500 1
O O11 1 0.30939100 0.12983900 0.06388800 1
O O12 1 0.29832300 0.45689700 0.73486700 1
O O13 1 0.19767600 0.96105300 0.73195600 1
F F14 1 0.80252900 0.36987100 0.93192800 1
F F15 1 0.80458100 0.69942800 0.60351200 1
F F16 1 0.19747100 0.63012900 0.06807200 1
F F17 1 0.19541900 0.30057200 0.39648800 1
|
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73163200
_cell_length_b 5.62311929
_cell_length_c 7.71405245
_cell_angle_alpha 84.83667277
_cell_angle_beta 87.13339596
_cell_angle_gamma 86.21360246
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 203.76450631
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.50000000 1.0
V V1 1 0.45299200 0.13447900 0.81854700 1.0
V V2 1 0.54700800 0.86552100 0.18145300 1.0
V V3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.99364800 0.33028500 0.16318000 1.0
V V5 1 0.00635200 0.66971500 0.83682000 1.0
O O6 1 0.80232400 0.03894700 0.26804400 1.0
O O7 1 0.69060900 0.87016100 0.93611200 1.0
O O8 1 0.69269100 0.19737300 0.60482500 1.0
O O9 1 0.70167700 0.54310300 0.26513300 1.0
O O10 1 0.30730900 0.80262700 0.39517500 1.0
O O11 1 0.30939100 0.12983900 0.06388800 1.0
O O12 1 0.29832300 0.45689700 0.73486700 1.0
O O13 1 0.19767600 0.96105300 0.73195600 1.0
F F14 1 0.80252900 0.36987100 0.93192800 1.0
F F15 1 0.80458100 0.69942800 0.60351200 1.0
F F16 1 0.19747100 0.63012900 0.06807200 1.0
F F17 1 0.19541900 0.30057200 0.39648800 1.0
|
[
[
2.536085296279891,
2.794787398566345,
4.22836928666718
],
[
2.187300879992789,
0.751680429143607,
6.4895607824795505
],
[
2.884869712566994,
4.837894367989083,
1.96717779085481
],
[
0,
0,
3.857026225
],
[
4.810123821742788,
1.8461527118709706,
1.6610505705780148
],
[
0.2620467708169943,
3.7434220852617193,
6.7956880027563455
],
[
3.8050450654255323,
0.2176971696239269,
2.277270863939675
],
[
3.5650941379311405,
4.863829995047778,
7.824985684773878
],
[
3.34183934564103,
1.1032311464344704,
4.929446417727012
],
[
3.5040859928761874,
3.0357148410471555,
2.486128730275548
],
[
1.730331246918753,
4.4863436506982195,
3.5272921556073484
],
[
1.5070764546286426,
0.7257448020849114,
0.6317528885604824
],
[
1.5680845996835955,
2.553859956085535,
5.970609843058813
],
[
1.2671255271342505,
5.371877627508764,
6.179467709394686
],
[
3.920665564836474,
2.0674216197902653,
7.5660205795770565
],
[
4.044540842838439,
3.9095051212089236,
5.199861334781193
],
[
1.1515050277233088,
3.5221531773424255,
0.8907179937573038
],
[
1.0276297497213442,
1.680069675923767,
3.2568772385531672
]
] |
[
[
4.725711198211508,
0,
0.23663274186459843
],
[
0.3464593943482747,
5.58957479713269,
0.506053381469762
],
[
0,
0,
7.71405245
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.706435
| 0.9467
| 0.022346
| 2
| 2
|
[
"F",
"O",
"V"
] |
mp-571664
|
mp-571664
|
Zr2Rh
|
# generated using pymatgen
data_Zr2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42455164
_cell_length_b 5.42455164
_cell_length_c 5.42455164
_cell_angle_alpha 105.80706828
_cell_angle_beta 105.80706828
_cell_angle_gamma 117.07793860
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Rh
_chemical_formula_sum 'Zr4 Rh2'
_cell_volume 121.23208380
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16548300 0.33451700 0.50000000 1
Zr Zr1 1 0.83451700 0.66548300 0.50000000 1
Zr Zr2 1 0.33451700 0.83451700 0.16903300 1
Zr Zr3 1 0.66548300 0.16548300 0.83096700 1
Rh Rh4 1 0.75000000 0.75000000 0.00000000 1
Rh Rh5 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_Zr2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54373200
_cell_length_b 6.54373200
_cell_length_c 5.66234800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Rh
_chemical_formula_sum 'Zr8 Rh4'
_cell_volume 242.46416804
_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 0.33451700 0.16548300 0.50000000 1.0
Zr Zr1 1 0.16548300 0.33451700 0.00000000 1.0
Zr Zr2 1 0.33451700 0.83451700 0.00000000 1.0
Zr Zr3 1 0.16548300 0.66548300 0.50000000 1.0
Zr Zr4 1 0.83451700 0.66548300 0.00000000 1.0
Zr Zr5 1 0.66548300 0.83451700 0.50000000 1.0
Zr Zr6 1 0.83451700 0.33451700 0.50000000 1.0
Zr Zr7 1 0.66548300 0.16548300 0.00000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.75000000 1.0
Rh Rh9 1 0.00000000 0.00000000 0.25000000 1.0
Rh Rh10 1 0.50000000 0.50000000 0.25000000 1.0
Rh Rh11 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
3.3572805189587887,
1.4323519993569638,
-0.8104802686608635
],
[
-1.1225030762007329,
2.8494991452992533,
3.2797475792962922
],
[
0.982703489674239,
3.5732732898339274,
0.4958140506962982
],
[
1.2520739530838172,
0.7085778548222891,
1.9734532599391295
],
[
0.5586943606895133,
1.0704627861640543,
-0.7388210823411427
],
[
1.676083082068542,
3.211388358492163,
-2.21646324702343
]
] |
[
[
5.219418946279384,
0,
-1.4776421651411502
],
[
-2.984641503521328,
4.281851144656217,
-1.4776421642234225
],
[
0,
0,
5.424551640000001
]
] |
[
40,
40,
40,
40,
45,
45
] |
[
1,
1,
1
] | -0.549366
| 0
| 0
| 140
| 140
|
[
"Zr",
"Rh"
] |
mp-1184328
|
mp-1184328
|
EuMgZn2
|
# generated using pymatgen
data_EuMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98398699
_cell_length_b 4.98398699
_cell_length_c 4.98398699
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuMgZn2
_chemical_formula_sum 'Eu1 Mg1 Zn2'
_cell_volume 87.54184651
_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 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_EuMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04842200
_cell_length_b 7.04842200
_cell_length_c 7.04842200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuMgZn2
_chemical_formula_sum 'Eu4 Mg4 Zn8'
_cell_volume 350.16738542
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu3 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.8775062303140913,
2.034704168361634,
4.98398699
],
[
0,
0,
0
],
[
4.316259345471137,
3.0520562525424513,
7.475980484999999
],
[
1.4387531151570454,
1.0173520841808166,
2.491993495
]
] |
[
[
4.3162593454711375,
0,
2.491993495
],
[
1.438753115157045,
4.069408336723268,
2.491993495
],
[
0,
0,
4.983986989999999
]
] |
[
63,
12,
30,
30
] |
[
1,
1,
1
] | -0.233227
| 0
| 0
| 225
| 225
|
[
"Eu",
"Mg",
"Zn"
] |
mp-2350
|
mp-2350
|
LaS
|
# generated using pymatgen
data_LaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15456347
_cell_length_b 4.15456347
_cell_length_c 4.15456347
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaS
_chemical_formula_sum 'La1 S1'
_cell_volume 50.70621523
_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 0.00000000 1
S S1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87544001
_cell_length_b 5.87544001
_cell_length_c 5.87544001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaS
_chemical_formula_sum 'La4 S4'
_cell_volume 202.82486143
_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 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.00000000 0.50000000 0.00000000 1.0
S S5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.50000000 0.50000000 0.50000000 1.0
S S7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.3986383377698863,
1.696093434251114,
4.15456347
]
] |
[
[
3.597957506654829,
0,
2.0772817349999997
],
[
1.199319168884942,
3.392186868502229,
2.077281735
],
[
0,
0,
4.154563469999999
]
] |
[
57,
16
] |
[
1,
1,
1
] | -2.414608
| 0
| 0
| 225
| 225
|
[
"La",
"S"
] |
mp-1218807
|
mp-1218807
|
Sr2HfTiO6
|
# generated using pymatgen
data_Sr2HfTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70639957
_cell_length_b 5.70639957
_cell_length_c 5.70974939
_cell_angle_alpha 59.98752432
_cell_angle_beta 59.98752432
_cell_angle_gamma 60.04195617
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HfTiO6
_chemical_formula_sum 'Sr2 Hf1 Ti1 O6'
_cell_volume 131.48673808
_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 0.75001600 0.75001600 0.24923600 1
Sr Sr1 1 0.24998400 0.24998400 0.75076400 1
Hf Hf2 1 0.00000000 0.00000000 0.50000000 1
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.26726700 0.75517100 0.23253900 1
O O5 1 0.24482900 0.73273300 0.76746100 1
O O6 1 0.73273300 0.24482900 0.76746100 1
O O7 1 0.75517100 0.26726700 0.23253900 1
O O8 1 0.25620400 0.25620400 0.26715300 1
O O9 1 0.74379600 0.74379600 0.73284700 1
|
# generated using pymatgen
data_Sr2HfTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.88168400
_cell_length_b 5.71001800
_cell_length_c 5.70974939
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.28824379
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HfTiO6
_chemical_formula_sum 'Sr4 Hf2 Ti2 O12'
_cell_volume 262.97347609
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74998400 0.50000000 0.24923600 1.0
Sr Sr1 1 0.75001600 0.00000000 0.75076400 1.0
Sr Sr2 1 0.24998400 0.00000000 0.24923600 1.0
Sr Sr3 1 0.25001600 0.50000000 0.75076400 1.0
Hf Hf4 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf5 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti6 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.98878100 0.74395200 0.23253900 1.0
O O9 1 0.51121900 0.24395200 0.76746100 1.0
O O10 1 0.51121900 0.75604800 0.76746100 1.0
O O11 1 0.98878100 0.25604800 0.23253900 1.0
O O12 1 0.24379600 0.50000000 0.26715300 1.0
O O13 1 0.25620400 0.00000000 0.73284700 1.0
O O14 1 0.48878100 0.24395200 0.23253900 1.0
O O15 1 0.01121900 0.74395200 0.76746100 1.0
O O16 1 0.01121900 0.25604800 0.76746100 1.0
O O17 1 0.48878100 0.75604800 0.23253900 1.0
O O18 1 0.74379600 0.00000000 0.26715300 1.0
O O19 1 0.75620400 0.50000000 0.73284700 1.0
|
[
[
4.1167737199306895,
1.1650348531057653,
-1.4272199947092108
],
[
-2.4660395966661244,
3.495402827328844,
4.277699416113649
],
[
2.4718235670417794,
0,
1.4284249289228312
],
[
0.8253670616322828,
2.3302188402173045,
-1.428259695762364
],
[
2.4700636816492385,
3.4148564828978927,
-1.4926886564706805
],
[
-0.013929776707399671,
3.519427383571484,
2.9494608406726366
],
[
-0.8193295583846734,
1.2455811975367164,
4.343168077875117
],
[
1.6646638999719634,
1.1410102968631248,
-0.09898141926819914
],
[
0.13803680735744428,
3.466414904956541,
0.02825814204159153
],
[
1.5126973159071213,
1.1940227754780686,
2.822221279362847
]
] |
[
[
4.94364713408356,
0,
-2.8501489550835037
],
[
-3.292913010818994,
4.660437680434609,
-0.006370436441224099
],
[
0,
0,
5.706998812929166
]
] |
[
38,
38,
72,
22,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.663931
| 2.4904
| 0.018669
| 12
| 12
|
[
"Hf",
"O",
"Sr",
"Ti"
] |
mp-1185827
|
mp-1185827
|
Mg5In
|
# generated using pymatgen
data_Mg5In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13750826
_cell_length_b 6.13750826
_cell_length_c 7.52103111
_cell_angle_alpha 75.38504163
_cell_angle_beta 75.38504163
_cell_angle_gamma 30.48325585
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5In
_chemical_formula_sum 'Mg5 In1'
_cell_volume 138.71749738
_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 0.99934200 0.99934200 0.99809100 1
Mg Mg1 1 0.27874700 0.27874700 0.94317700 1
Mg Mg2 1 0.66771700 0.66771700 0.66825700 1
Mg Mg3 1 0.94402000 0.94402000 0.61151300 1
Mg Mg4 1 0.33290800 0.33290800 0.33371200 1
In In5 1 0.61059600 0.61059600 0.27858300 1
|
# generated using pymatgen
data_Mg5In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.84325199
_cell_length_b 3.22698200
_cell_length_c 7.52103111
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.16031962
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5In
_chemical_formula_sum 'Mg10 In2'
_cell_volume 277.43499459
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99934200 0.00000000 0.00190900 1.0
Mg Mg1 1 0.77874700 0.50000000 0.05682300 1.0
Mg Mg2 1 0.66771700 0.00000000 0.33174300 1.0
Mg Mg3 1 0.94402000 0.00000000 0.38848700 1.0
Mg Mg4 1 0.83290800 0.50000000 0.66628800 1.0
Mg Mg5 1 0.49934200 0.50000000 0.00190900 1.0
Mg Mg6 1 0.27874700 0.00000000 0.05682300 1.0
Mg Mg7 1 0.16771700 0.50000000 0.33174300 1.0
Mg Mg8 1 0.44402000 0.50000000 0.38848700 1.0
Mg Mg9 1 0.33290800 0.00000000 0.66628800 1.0
In In10 1 0.61059600 0.00000000 0.72141700 1.0
In In11 1 0.11059600 0.50000000 0.72141700 1.0
|
[
[
-7.187870006290899e-16,
0.007521651480362297,
7.504635466753334
],
[
1.6134909989887396,
2.5291610258122783,
6.408386239714365
],
[
-1.752743476284122e-15,
3.798353980013746,
3.996815964144889
],
[
-8.812524994534523e-16,
0.639911929894608,
4.425823871435779
],
[
1.6134909989887394,
1.9100422327608007,
1.9923315301953395
],
[
-1.5471344361533546e-15,
4.451308773645576,
0.8891472918467006
]
] |
[
[
3.22698199797748,
0,
1.9759565873646257e-16
],
[
-1.6134909989887416,
5.715540638572762,
-1.5486283113044934
],
[
0,
0,
7.52103111
]
] |
[
12,
12,
12,
12,
12,
49
] |
[
1,
1,
1
] | -0.029016
| 0
| 0.03539
| 8
| 8
|
[
"In",
"Mg"
] |
mp-983236
|
mp-983236
|
Pm2ZnOs
|
# generated using pymatgen
data_Pm2ZnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04759832
_cell_length_b 5.04759832
_cell_length_c 5.04759832
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2ZnOs
_chemical_formula_sum 'Pm2 Zn1 Os1'
_cell_volume 90.93673627
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pm2ZnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13838200
_cell_length_b 7.13838200
_cell_length_c 7.13838200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2ZnOs
_chemical_formula_sum 'Pm8 Zn4 Os4'
_cell_volume 363.74694533
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Os Os12 1 0.00000000 0.50000000 0.00000000 1.0
Os Os13 1 0.00000000 0.00000000 0.50000000 1.0
Os Os14 1 0.50000000 0.50000000 0.50000000 1.0
Os Os15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.371348373219654,
3.0910100776324,
7.571397479999998
],
[
1.457116124406551,
1.0303366925441328,
2.5237991599999994
],
[
0,
0,
0
],
[
2.9142322488131023,
2.0606733850882666,
5.047598319999998
]
] |
[
[
4.3713483732196545,
0,
2.5237991599999994
],
[
1.45711612440655,
4.121346770176533,
2.52379916
],
[
0,
0,
5.047598319999999
]
] |
[
61,
61,
30,
76
] |
[
1,
1,
1
] | -0.15562
| 0
| 0
| 225
| 225
|
[
"Pm",
"Zn",
"Os"
] |
mp-1205547
|
mp-1205547
|
Ba2GdTaO6
|
# generated using pymatgen
data_Ba2GdTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07917802
_cell_length_b 6.07917802
_cell_length_c 6.07917802
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GdTaO6
_chemical_formula_sum 'Ba2 Gd1 Ta1 O6'
_cell_volume 158.86183888
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Gd Gd2 1 0.50000000 0.50000000 0.50000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76587200 0.23412800 0.23412800 1
O O5 1 0.23412800 0.76587200 0.76587200 1
O O6 1 0.23412800 0.76587200 0.23412800 1
O O7 1 0.76587200 0.23412800 0.76587200 1
O O8 1 0.23412800 0.23412800 0.76587200 1
O O9 1 0.76587200 0.76587200 0.23412800 1
|
# generated using pymatgen
data_Ba2GdTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59725600
_cell_length_b 8.59725600
_cell_length_c 8.59725600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GdTaO6
_chemical_formula_sum 'Ba8 Gd4 Ta4 O24'
_cell_volume 635.44735640
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Gd Gd8 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd9 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd10 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd11 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta12 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta13 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta14 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23412800 0.00000000 1.0
O O17 1 0.00000000 0.76587200 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.73412800 1.0
O O19 1 0.00000000 0.50000000 0.26587200 1.0
O O20 1 0.73412800 0.50000000 0.00000000 1.0
O O21 1 0.76587200 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.73412800 0.50000000 1.0
O O23 1 0.00000000 0.26587200 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.23412800 1.0
O O25 1 0.00000000 0.00000000 0.76587200 1.0
O O26 1 0.73412800 0.00000000 0.50000000 1.0
O O27 1 0.76587200 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.23412800 0.50000000 1.0
O O29 1 0.50000000 0.76587200 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.23412800 1.0
O O31 1 0.50000000 0.50000000 0.76587200 1.0
O O32 1 0.23412800 0.50000000 0.50000000 1.0
O O33 1 0.26587200 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.73412800 0.00000000 1.0
O O35 1 0.50000000 0.26587200 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.73412800 1.0
O O37 1 0.50000000 0.00000000 0.26587200 1.0
O O38 1 0.23412800 0.00000000 0.00000000 1.0
O O39 1 0.26587200 0.50000000 0.00000000 1.0
|
[
[
5.264722599447984,
3.722721051135737,
9.118767029999999
],
[
1.754907533149328,
1.240907017045246,
3.0395890100000003
],
[
3.5098150662986556,
2.4818140340904913,
6.079178019999999
],
[
0,
0,
0
],
[
2.5766535149916994,
3.801503755833905,
4.46289480146656
],
[
4.442976617605612,
1.1621243123470777,
7.695461238533438
],
[
2.5766535149916994,
3.8015037558339055,
7.695461238533439
],
[
4.442976617605612,
1.162124312347077,
4.462894801466559
],
[
1.643491963684743,
1.1621243123470777,
6.07917802
],
[
5.376138168912568,
3.801503755833906,
6.07917802
]
] |
[
[
5.2647225994479845,
0,
3.039589009999999
],
[
1.7549075331493267,
4.963628068180983,
3.0395890100000003
],
[
0,
0,
6.07917802
]
] |
[
56,
56,
64,
73,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.540821
| 3.2156
| 0.003972
| 225
| 225
|
[
"Ba",
"Gd",
"O",
"Ta"
] |
mp-1102794
|
mp-1102794
|
Mg2BBrN2
|
# generated using pymatgen
data_Mg2BBrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69037087
_cell_length_b 5.69037087
_cell_length_c 6.56604864
_cell_angle_alpha 74.30719535
_cell_angle_beta 74.30719535
_cell_angle_gamma 72.00766494
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2BBrN2
_chemical_formula_sum 'Mg4 B2 Br2 N4'
_cell_volume 190.57622486
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86146200 0.65567100 0.16208200 1
Mg Mg1 1 0.34432900 0.13853800 0.33791800 1
Mg Mg2 1 0.13853800 0.34432900 0.83791800 1
Mg Mg3 1 0.65567100 0.86146200 0.66208200 1
B B4 1 0.11527100 0.88472900 0.75000000 1
B B5 1 0.88472900 0.11527100 0.25000000 1
Br Br6 1 0.63076300 0.36923700 0.75000000 1
Br Br7 1 0.36923700 0.63076300 0.25000000 1
N N8 1 0.95868100 0.73109900 0.81962100 1
N N9 1 0.26890100 0.04131900 0.68037900 1
N N10 1 0.04131900 0.26890100 0.18037900 1
N N11 1 0.73109900 0.95868100 0.31962100 1
|
# generated using pymatgen
data_Mg2BBrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20676600
_cell_length_b 6.69004800
_cell_length_c 6.56604864
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.53285586
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2BBrN2
_chemical_formula_sum 'Mg8 B4 Br4 N8'
_cell_volume 381.15244982
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.74143350 0.39710450 0.16208200 1.0
Mg Mg1 1 0.25856650 0.39710450 0.33791800 1.0
Mg Mg2 1 0.25856650 0.60289550 0.83791800 1.0
Mg Mg3 1 0.74143350 0.60289550 0.66208200 1.0
Mg Mg4 1 0.24143350 0.89710450 0.16208200 1.0
Mg Mg5 1 0.75856650 0.89710450 0.33791800 1.0
Mg Mg6 1 0.75856650 0.10289550 0.83791800 1.0
Mg Mg7 1 0.24143350 0.10289550 0.66208200 1.0
B B8 1 0.00000000 0.88472900 0.75000000 1.0
B B9 1 0.00000000 0.11527100 0.25000000 1.0
B B10 1 0.50000000 0.38472900 0.75000000 1.0
B B11 1 0.50000000 0.61527100 0.25000000 1.0
Br Br12 1 0.00000000 0.36923700 0.75000000 1.0
Br Br13 1 0.00000000 0.63076300 0.25000000 1.0
Br Br14 1 0.50000000 0.86923700 0.75000000 1.0
Br Br15 1 0.50000000 0.13076300 0.25000000 1.0
N N16 1 0.65511000 0.38620900 0.81962100 1.0
N N17 1 0.34489000 0.38620900 0.68037900 1.0
N N18 1 0.34489000 0.61379100 0.18037900 1.0
N N19 1 0.65511000 0.61379100 0.31962100 1.0
N N20 1 0.15511000 0.88620900 0.81962100 1.0
N N21 1 0.84489000 0.88620900 0.68037900 1.0
N N22 1 0.84489000 0.11379100 0.18037900 1.0
N N23 1 0.15511000 0.11379100 0.31962100 1.0
|
[
[
2.0793551104138706,
0.7339904178179278,
6.245004914664772
],
[
5.632884249479527,
3.473821126630229,
6.6823259106822155
],
[
4.792241053562623,
4.564125751160462,
3.399301590682215
],
[
1.2387119144969665,
1.8242950423481594,
2.961980594664772
],
[
1.8642044937267859,
4.687397020064082,
3.180641092673493
],
[
5.007391670249707,
0.6107191489143075,
6.463665412673493
],
[
3.969956651739509,
1.9562605198850733,
3.180641092673493
],
[
2.9016395122369847,
3.341855649093316,
6.463665412673494
],
[
1.5306823061052115,
0.2189128619860169,
1.6618458651285313
],
[
6.270571908092918,
3.8734474330239315,
4.699436320218457
],
[
5.340913857871281,
5.079203306992372,
7.982460640218457
],
[
0.6010242558835757,
1.4246687359544572,
4.944870185128531
]
] |
[
[
5.478266401586537,
0,
1.5391289326734938
],
[
1.3933297623899568,
5.29811616897839,
1.5391289326734938
],
[
0,
0,
6.56604864
]
] |
[
12,
12,
12,
12,
5,
5,
35,
35,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.2978
| 3.3093
| 0.028403
| 15
| 15
|
[
"B",
"Br",
"Mg",
"N"
] |
mp-30985
|
mp-30985
|
Tb6Br7
|
# generated using pymatgen
data_Tb6Br7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82508973
_cell_length_b 10.82508973
_cell_length_c 11.74786553
_cell_angle_alpha 57.67983083
_cell_angle_beta 57.67983083
_cell_angle_gamma 20.26660850
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6Br7
_chemical_formula_sum 'Tb6 Br7'
_cell_volume 400.39286295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.87222700 0.87222700 0.55784000 1
Tb Tb1 1 0.12777300 0.12777300 0.44216000 1
Tb Tb2 1 0.68206900 0.68206900 0.63695100 1
Tb Tb3 1 0.31793100 0.31793100 0.36304900 1
Tb Tb4 1 0.22808600 0.22808600 0.84152200 1
Tb Tb5 1 0.77191400 0.77191400 0.15847800 1
Br Br6 1 0.50000000 0.50000000 0.50000000 1
Br Br7 1 0.94662200 0.94662200 0.27315200 1
Br Br8 1 0.05337800 0.05337800 0.72684800 1
Br Br9 1 0.83334600 0.83334600 0.84490700 1
Br Br10 1 0.16665400 0.16665400 0.15509300 1
Br Br11 1 0.60811200 0.60811200 0.93902900 1
Br Br12 1 0.39188800 0.39188800 0.06097100 1
|
# generated using pymatgen
data_Tb6Br7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.31246001
_cell_length_b 3.80911000
_cell_length_c 11.74786553
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.89641960
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6Br7
_chemical_formula_sum 'Tb12 Br14'
_cell_volume 800.78572692
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.12777300 0.00000000 0.55784000 1.0
Tb Tb1 1 0.87222700 0.00000000 0.44216000 1.0
Tb Tb2 1 0.31793100 0.00000000 0.63695100 1.0
Tb Tb3 1 0.68206900 0.00000000 0.36304900 1.0
Tb Tb4 1 0.27191400 0.50000000 0.84152200 1.0
Tb Tb5 1 0.72808600 0.50000000 0.15847800 1.0
Tb Tb6 1 0.62777300 0.50000000 0.55784000 1.0
Tb Tb7 1 0.37222700 0.50000000 0.44216000 1.0
Tb Tb8 1 0.81793100 0.50000000 0.63695100 1.0
Tb Tb9 1 0.18206900 0.50000000 0.36304900 1.0
Tb Tb10 1 0.77191400 0.00000000 0.84152200 1.0
Tb Tb11 1 0.22808600 0.00000000 0.15847800 1.0
Br Br12 1 0.00000000 0.50000000 0.50000000 1.0
Br Br13 1 0.05337800 0.00000000 0.27315200 1.0
Br Br14 1 0.94662200 0.00000000 0.72684800 1.0
Br Br15 1 0.16665400 0.00000000 0.84490700 1.0
Br Br16 1 0.83334600 0.00000000 0.15509300 1.0
Br Br17 1 0.39188800 0.00000000 0.93902900 1.0
Br Br18 1 0.60811200 0.00000000 0.06097100 1.0
Br Br19 1 0.50000000 0.00000000 0.50000000 1.0
Br Br20 1 0.55337800 0.50000000 0.27315200 1.0
Br Br21 1 0.44662200 0.50000000 0.72684800 1.0
Br Br22 1 0.66665400 0.50000000 0.84490700 1.0
Br Br23 1 0.33334600 0.50000000 0.15509300 1.0
Br Br24 1 0.89188800 0.50000000 0.93902900 1.0
Br Br25 1 0.10811200 0.50000000 0.06097100 1.0
|
[
[
4.064126593109067,
6.821634407198677,
9.813601067007005
],
[
0.8226722048759401,
2.9555989936874805,
6.274473755402336
],
[
3.6930944509692987,
9.766585993712592,
11.90802622183515
],
[
1.1937043470157087,
0.010647407173564008,
4.180048600574191
],
[
1.6533661730047642,
6.866609680842755,
12.503665766085671
],
[
3.2334326249802428,
2.9106237200434038,
3.5844090563236706
],
[
2.4433993989925034,
4.8886167004430785,
8.04403741120467
],
[
4.497552826939921,
8.150340871912304,
7.366969889280621
],
[
0.3892459710450864,
1.6268925289738523,
8.72110493312872
],
[
3.680506260651444,
4.775210570226198,
11.97908481612143
],
[
1.2062925373335636,
5.002022830659959,
4.10899000628791
],
[
3.2405592398928134,
8.25928858369838,
14.462524934690641
],
[
1.6462395580921936,
1.5179448171877787,
1.6255498877187
]
] |
[
[
3.75071052172598,
0,
0.6644468322079267
],
[
1.1360882762590274,
9.77723340088616,
4.505283355760695
],
[
0,
0,
10.91834463444072
]
] |
[
65,
65,
65,
65,
65,
65,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.573755
| 0
| 0.044541
| 12
| 12
|
[
"Br",
"Tb"
] |
mp-989557
|
mp-989557
|
YTcN3
|
# generated using pymatgen
data_YTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19809521
_cell_length_b 4.19809521
_cell_length_c 4.06644100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 123.16560638
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTcN3
_chemical_formula_sum 'Y1 Tc1 N3'
_cell_volume 59.99190857
_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 0.16918300 0.83081700 0.50000000 1
Tc Tc1 1 0.47468700 0.52531300 0.00000000 1
N N2 1 0.92286200 0.41114900 0.00000000 1
N N3 1 0.58885100 0.07713800 0.00000000 1
N N4 1 0.48983800 0.51016200 0.50000000 1
|
# generated using pymatgen
data_YTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99564800
_cell_length_b 7.38449800
_cell_length_c 4.06644100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTcN3
_chemical_formula_sum 'Y2 Tc2 N6'
_cell_volume 119.98381701
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83081700 0.50000000 1.0
Y Y1 1 0.50000000 0.33081700 0.50000000 1.0
Tc Tc2 1 0.00000000 0.52531300 0.00000000 1.0
Tc Tc3 1 0.50000000 0.02531300 0.00000000 1.0
N N4 1 0.66700550 0.74414350 0.00000000 1.0
N N5 1 0.33299450 0.74414350 0.00000000 1.0
N N6 1 0.00000000 0.51016200 0.50000000 1.0
N N7 1 0.16700550 0.24414350 0.00000000 1.0
N N8 1 0.83299450 0.24414350 0.00000000 1.0
N N9 1 0.50000000 0.01016200 0.50000000 1.0
|
[
[
0.5945421380900635,
2.0332205,
1.0987942955005074
],
[
1.6681429215911643,
4.066441,
3.082953770463046
],
[
3.243117491958836,
4.066441,
0.3934146357016532
],
[
2.069337537202153,
4.066441,
1.0285304592966555
],
[
1.7213864976845208,
2.0332205,
3.1813551013953982
]
] |
[
[
3.514195504808774,
0,
-1.9014817583702406
],
[
1.5568648728633205e-15,
4.066441,
2.4899769772857814e-16
],
[
0,
0,
4.19809521
]
] |
[
39,
43,
7,
7,
7
] |
[
1,
1,
1
] | -0.753546
| 0
| 0.062514
| 38
| 38
|
[
"N",
"Tc",
"Y"
] |
mp-10159
|
mp-10159
|
K3Sb
|
# generated using pymatgen
data_K3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05514770
_cell_length_b 6.05514770
_cell_length_c 6.05514770
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Sb
_chemical_formula_sum 'K3 Sb1'
_cell_volume 156.98538616
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
K K2 1 0.25000000 0.25000000 0.25000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_K3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56327200
_cell_length_b 8.56327200
_cell_length_c 8.56327200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Sb
_chemical_formula_sum 'K12 Sb4'
_cell_volume 627.94154452
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.00000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.25000000 0.75000000 1.0
K K3 1 0.00000000 0.00000000 0.50000000 1.0
K K4 1 0.75000000 0.75000000 0.75000000 1.0
K K5 1 0.75000000 0.75000000 0.25000000 1.0
K K6 1 0.50000000 0.50000000 0.50000000 1.0
K K7 1 0.25000000 0.25000000 0.75000000 1.0
K K8 1 0.25000000 0.25000000 0.25000000 1.0
K K9 1 0.50000000 0.00000000 0.00000000 1.0
K K10 1 0.25000000 0.75000000 0.25000000 1.0
K K11 1 0.25000000 0.75000000 0.75000000 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
|
[
[
3.4959411545779426,
2.4720036970311914,
6.0551477
],
[
1.7479705772889695,
1.2360018485155968,
3.0275738499999996
],
[
5.243911731866914,
3.7080055455467873,
9.08272155
],
[
0,
0,
0
]
] |
[
[
5.243911731866914,
0,
3.027573850000001
],
[
1.7479705772889713,
4.944007394062383,
3.0275738500000005
],
[
0,
0,
6.055147699999999
]
] |
[
19,
19,
19,
51
] |
[
1,
1,
1
] | -0.423593
| 0.6766
| 0.027538
| 225
| 225
|
[
"K",
"Sb"
] |
mp-9881
|
mp-9881
|
KAuSe
|
# generated using pymatgen
data_KAuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24433114
_cell_length_b 5.24433114
_cell_length_c 7.25035000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.97577623
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAuSe
_chemical_formula_sum 'K2 Au2 Se2'
_cell_volume 195.06644332
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36334800 0.63665200 0.75000000 1
K K1 1 0.63665200 0.36334800 0.25000000 1
Au Au2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.00000000 0.00000000 0.50000000 1
Se Se4 1 0.79617300 0.20382700 0.75000000 1
Se Se5 1 0.20382700 0.79617300 0.25000000 1
|
# generated using pymatgen
data_KAuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60245201
_cell_length_b 8.14982601
_cell_length_c 7.25035000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAuSe
_chemical_formula_sum 'K4 Au4 Se4'
_cell_volume 390.13288729
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.13665200 0.75000000 1.0
K K1 1 0.50000000 0.86334800 0.25000000 1.0
K K2 1 0.00000000 0.63665200 0.75000000 1.0
K K3 1 0.00000000 0.36334800 0.25000000 1.0
Au Au4 1 0.00000000 0.00000000 0.00000000 1.0
Au Au5 1 0.00000000 0.00000000 0.50000000 1.0
Au Au6 1 0.50000000 0.50000000 0.00000000 1.0
Au Au7 1 0.50000000 0.50000000 0.50000000 1.0
Se Se8 1 0.50000000 0.70382700 0.75000000 1.0
Se Se9 1 0.50000000 0.29617300 0.25000000 1.0
Se Se10 1 0.00000000 0.20382700 0.75000000 1.0
Se Se11 1 0.00000000 0.79617300 0.25000000 1.0
|
[
[
2.943422653368896,
1.8640444396176232,
1.8125874999999996
],
[
1.2127196000144598,
3.266146010357671,
5.437762500000001
],
[
0,
0,
0
],
[
0,
0,
3.625175
],
[
0.20254967284854536,
4.08451912112818,
1.8125874999999996
],
[
3.9535925805348096,
1.0456713288471144,
5.437762500000001
]
] |
[
[
5.244331140000001,
0,
3.2112266721348956e-16
],
[
-1.0881888866166458,
5.130190449975295,
3.211226672134895e-16
],
[
0,
0,
7.25035
]
] |
[
19,
19,
79,
79,
34,
34
] |
[
1,
1,
1
] | -0.903095
| 1.8849
| 0
| 63
| 63
|
[
"K",
"Au",
"Se"
] |
mp-867418
|
mp-867418
|
ThPbAu2
|
# generated using pymatgen
data_ThPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16250600
_cell_length_b 5.16250600
_cell_length_c 5.16250600
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPbAu2
_chemical_formula_sum 'Th1 Pb1 Au2'
_cell_volume 97.28966550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_ThPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30088600
_cell_length_b 7.30088600
_cell_length_c 7.30088600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPbAu2
_chemical_formula_sum 'Th4 Pb4 Au8'
_cell_volume 389.15866218
_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 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.00000000 0.50000000 0.50000000 1.0
Th Th2 1 0.50000000 0.00000000 0.50000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb4 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb5 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.9805742287930577,
2.1075842490094345,
5.162505999999998
],
[
1.4902871143965284,
1.0537921245047173,
2.581252999999999
],
[
4.470861343189586,
3.1613763735141527,
7.743758999999997
]
] |
[
[
4.470861343189586,
0,
2.581252999999999
],
[
1.490287114396528,
4.215168498018871,
2.581252999999999
],
[
0,
0,
5.162505999999999
]
] |
[
90,
82,
79,
79
] |
[
1,
1,
1
] | -0.541775
| 0
| 0
| 225
| 225
|
[
"Au",
"Pb",
"Th"
] |
mp-4904
|
mp-4904
|
Pr(SiRu)2
|
# generated using pymatgen
data_Pr(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78548415
_cell_length_b 5.78548415
_cell_length_c 5.78548415
_cell_angle_alpha 137.08396989
_cell_angle_beta 137.08396989
_cell_angle_gamma 62.30887863
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(SiRu)2
_chemical_formula_sum 'Pr1 Si2 Ru2'
_cell_volume 88.70998430
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.63686800 0.63686800 0.00000000 1
Si Si2 1 0.36313200 0.36313200 0.00000000 1
Ru Ru3 1 0.25000000 0.75000000 0.50000000 1
Ru Ru4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Pr(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23288400
_cell_length_b 4.23288400
_cell_length_c 9.90215600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(SiRu)2
_chemical_formula_sum 'Pr2 Si4 Ru4'
_cell_volume 177.41996863
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.86313200 1.0
Si Si3 1 0.00000000 0.00000000 0.63686800 1.0
Si Si4 1 0.00000000 0.00000000 0.36313200 1.0
Si Si5 1 0.50000000 0.50000000 0.13686800 1.0
Ru Ru6 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru7 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.1213034093323135,
2.478807089760935,
-0.3886477602196986
],
[
1.209533450632881,
1.413376360751471,
3.077190237056503
],
[
0.5283849571140262,
2.919137587884305,
1.3442712386333864
],
[
2.8024519028511685,
0.9730458626281016,
1.3442712382034177
]
] |
[
[
3.9394853757197392,
0,
-1.548470837011567
],
[
-0.6086485157545446,
3.892183450512406,
-1.5484708361516297
],
[
0,
0,
5.785484150000001
]
] |
[
59,
14,
14,
44,
44
] |
[
1,
1,
1
] | -0.847311
| 0
| 0
| 139
| 139
|
[
"Pr",
"Si",
"Ru"
] |
mp-865782
|
mp-865782
|
Yb3SiO
|
# generated using pymatgen
data_Yb3SiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58355272
_cell_length_b 6.58355272
_cell_length_c 6.58355272
_cell_angle_alpha 120.01986346
_cell_angle_beta 119.93972294
_cell_angle_gamma 90.03501678
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3SiO
_chemical_formula_sum 'Yb6 Si2 O2'
_cell_volume 201.83581200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76966000 0.25000000 0.51966000 1
Yb Yb1 1 0.23034000 0.75000000 0.48034000 1
Yb Yb2 1 0.25996900 0.25996900 0.50000000 1
Yb Yb3 1 0.74003100 0.24003100 0.00000000 1
Yb Yb4 1 0.74003100 0.74003100 0.50000000 1
Yb Yb5 1 0.25996900 0.75996900 0.00000000 1
Si Si6 1 0.74990400 0.75000000 0.99990400 1
Si Si7 1 0.25009600 0.25000000 0.00009600 1
O O8 1 0.00000000 0.50000000 0.50000000 1
O O9 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Yb3SiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58157600
_cell_length_b 6.58955000
_cell_length_c 9.30770400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3SiO
_chemical_formula_sum 'Yb12 Si4 O4'
_cell_volume 403.67162420
_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 0.51966000 0.25000000 1.0
Yb Yb1 1 0.00000000 0.48034000 0.75000000 1.0
Yb Yb2 1 0.75000000 0.25000000 0.00996900 1.0
Yb Yb3 1 0.75000000 0.75000000 0.99003100 1.0
Yb Yb4 1 0.25000000 0.75000000 0.99003100 1.0
Yb Yb5 1 0.25000000 0.25000000 0.00996900 1.0
Yb Yb6 1 0.50000000 0.01966000 0.75000000 1.0
Yb Yb7 1 0.50000000 0.98034000 0.25000000 1.0
Yb Yb8 1 0.25000000 0.75000000 0.50996900 1.0
Yb Yb9 1 0.25000000 0.25000000 0.49003100 1.0
Yb Yb10 1 0.75000000 0.25000000 0.49003100 1.0
Yb Yb11 1 0.75000000 0.75000000 0.50996900 1.0
Si Si12 1 0.50000000 0.49990400 0.25000000 1.0
Si Si13 1 0.50000000 0.50009600 0.75000000 1.0
Si Si14 1 0.00000000 0.99990400 0.75000000 1.0
Si Si15 1 0.00000000 0.00009600 0.25000000 1.0
O O16 1 0.50000000 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.50000000 1.0
O O19 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.938315188712003,
1.4502753039690512,
3.2249479673125236
],
[
5.665277134485213,
3.9278872116767674,
9.934181035853412
],
[
4.788943271464556,
1.2909257267929812,
8.160867253083246
],
[
5.664840230810938,
4.087236788852837,
6.6431617187119105
],
[
2.8146490517326583,
4.087236788852837,
4.998261750082688
],
[
1.9387520923862767,
1.2909257267929821,
6.515967284454024
],
[
4.750906551720941,
1.3440243253099524,
4.9349988059524454
],
[
2.852685771476275,
4.034138190335867,
8.224130197213489
],
[
2.85019117907828,
1.0673363800203447e-16,
8.228452687721308
],
[
0.9516049825203273,
2.689081257822909,
4.934664532953744
]
] |
[
[
5.70038235815656,
0,
3.289799937258446
],
[
1.903209965040655,
5.378162515645819,
3.2857763468154038
],
[
0,
0,
6.583552719092085
]
] |
[
70,
70,
70,
70,
70,
70,
14,
14,
8,
8
] |
[
1,
1,
1
] | -1.754925
| 0
| 0
| 74
| 74
|
[
"O",
"Si",
"Yb"
] |
mp-1186127
|
mp-1186127
|
NaCd3
|
# generated using pymatgen
data_NaCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56461462
_cell_length_b 5.56461462
_cell_length_c 5.56461462
_cell_angle_alpha 131.29289686
_cell_angle_beta 131.29289686
_cell_angle_gamma 71.34813863
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCd3
_chemical_formula_sum 'Na1 Cd3'
_cell_volume 95.20787828
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.75000000 0.25000000 0.50000000 1
Cd Cd2 1 0.25000000 0.75000000 0.50000000 1
Cd Cd3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NaCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58931600
_cell_length_b 4.58931600
_cell_length_c 9.04080200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCd3
_chemical_formula_sum 'Na2 Cd6'
_cell_volume 190.41575654
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Cd Cd2 1 0.50000000 0.00000000 0.75000000 1.0
Cd Cd3 1 0.00000000 0.50000000 0.75000000 1.0
Cd Cd4 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.50000000 0.25000000 1.0
Cd Cd6 1 0.50000000 0.00000000 0.25000000 1.0
Cd Cd7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.921558773334144,
1.0230639009701665,
0.8898293236441821
],
[
0.40277500078330525,
3.0691917029104987,
0.8898293233685213
],
[
1.6621668870587238,
2.0461278019403326,
-1.8924779864936483
]
] |
[
[
4.180950659609563,
0,
-1.8924779862179872
],
[
-0.8566168854921139,
4.092255603880665,
-1.8924779867693096
],
[
0,
0,
5.56461462
]
] |
[
11,
48,
48,
48
] |
[
1,
1,
1
] | -0.065496
| 0
| 0.010501
| 139
| 139
|
[
"Cd",
"Na"
] |
mp-1224838
|
mp-1224838
|
Ga4Ni3Pt
|
# generated using pymatgen
data_Ga4Ni3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74685301
_cell_length_b 4.74685301
_cell_length_c 4.74685301
_cell_angle_alpha 90.30256474
_cell_angle_beta 89.69743526
_cell_angle_gamma 90.30256474
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga4Ni3Pt
_chemical_formula_sum 'Ga4 Ni3 Pt1'
_cell_volume 106.95454561
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.16676600 0.33323400 0.66676600 1
Ga Ga1 1 0.34572800 0.66266100 0.14418500 1
Ga Ga2 1 0.64418500 0.15427200 0.33733900 1
Ga Ga3 1 0.83733900 0.85581500 0.84572800 1
Ni Ni4 1 0.63986700 0.35551700 0.85956900 1
Ni Ni5 1 0.35956900 0.86013300 0.64448300 1
Ni Ni6 1 0.14448300 0.14043100 0.13986700 1
Pt Pt7 1 0.86206300 0.63793700 0.36206300 1
|
# generated using pymatgen
data_Ga4Ni3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69531552
_cell_length_b 6.69531552
_cell_length_c 8.26509358
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga4Ni3Pt
_chemical_formula_sum 'Ga12 Ni9 Pt3'
_cell_volume 320.86363760
_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
Ga Ga0 1 0.33333333 0.66666667 0.33343267 1.0
Ga Ga1 1 0.73664400 0.77174500 0.10908400 1.0
Ga Ga2 1 0.70176767 0.59668933 0.44241733 1.0
Ga Ga3 1 0.89492167 0.29823233 0.44241733 1.0
Ga Ga4 1 0.00000000 0.00000000 0.66676600 1.0
Ga Ga5 1 0.40331067 0.10507833 0.44241733 1.0
Ga Ga6 1 0.36843433 0.93002267 0.77575067 1.0
Ga Ga7 1 0.56158833 0.63156567 0.77575067 1.0
Ga Ga8 1 0.66666667 0.33333333 0.00009933 1.0
Ga Ga9 1 0.06997733 0.43841167 0.77575067 1.0
Ga Ga10 1 0.03510100 0.26335600 0.10908400 1.0
Ga Ga11 1 0.22825500 0.96489900 0.10908400 1.0
Ni Ni12 1 0.59189400 0.90349000 0.54797300 1.0
Ni Ni13 1 0.64492933 0.07477267 0.21463967 1.0
Ni Ni14 1 0.42984333 0.35507067 0.21463967 1.0
Ni Ni15 1 0.25856067 0.23682333 0.88130633 1.0
Ni Ni16 1 0.31159600 0.40810600 0.54797300 1.0
Ni Ni17 1 0.09651000 0.68840400 0.54797300 1.0
Ni Ni18 1 0.92522733 0.57015667 0.21463967 1.0
Ni Ni19 1 0.97826267 0.74143933 0.88130633 1.0
Ni Ni20 1 0.76317667 0.02173733 0.88130633 1.0
Pt Pt21 1 0.00000000 0.00000000 0.36206300 1.0
Pt Pt22 1 0.66666667 0.33333333 0.69539633 1.0
Pt Pt23 1 0.33333333 0.66666667 0.02872967 1.0
|
[
[
3.169154341756828,
0.7915917297252097,
3.18593420056333
],
[
1.6098969818779625,
1.6410744728208229,
0.7015473268880302
],
[
4.030553156670458,
3.05776668153601,
1.6386460462041048
],
[
0.705294345794121,
3.9746148937815713,
4.039150199520241
],
[
3.0751783737719647,
3.037270338822547,
4.112442280457845
],
[
0.6728846168531275,
1.7067738427830854,
3.0717853466829026
],
[
4.083793459447446,
0.6858205382745134,
0.6890964926168729
],
[
1.740131253637491,
4.091972832004747,
1.7493448019825784
]
] |
[
[
4.7467868239985584,
0,
0.02506683186448804
],
[
0.024934808453791507,
4.746721332437127,
0.02506683186448804
],
[
0,
0,
4.74685301
]
] |
[
31,
31,
31,
31,
28,
28,
28,
78
] |
[
1,
1,
1
] | -0.457635
| 0
| 0.002767
| 146
| 146
|
[
"Ga",
"Ni",
"Pt"
] |
mp-1206135
|
mp-1206135
|
Hf6FeSb2
|
# generated using pymatgen
data_Hf6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73402464
_cell_length_b 7.73402464
_cell_length_c 3.57402300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000550
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf6FeSb2
_chemical_formula_sum 'Hf6 Fe1 Sb2'
_cell_volume 185.13948601
_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
Hf Hf0 1 0.23942100 0.00000000 0.50000000 1
Hf Hf1 1 0.00000000 0.23942100 0.50000000 1
Hf Hf2 1 0.76057900 0.76057900 0.50000000 1
Hf Hf3 1 0.60562300 0.00000000 0.00000000 1
Hf Hf4 1 0.00000000 0.60562300 0.00000000 1
Hf Hf5 1 0.39437700 0.39437700 0.00000000 1
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1
Sb Sb7 1 0.33333300 0.66666700 0.50000000 1
Sb Sb8 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_Hf6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73402464
_cell_length_b 7.73402464
_cell_length_c 3.57402300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf6FeSb2
_chemical_formula_sum 'Hf6 Fe1 Sb2'
_cell_volume 185.13949613
_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
Hf Hf0 1 0.23942100 0.00000000 0.50000000 1.0
Hf Hf1 1 0.00000000 0.23942100 0.50000000 1.0
Hf Hf2 1 0.76057900 0.76057900 0.50000000 1.0
Hf Hf3 1 0.60562300 0.00000000 0.00000000 1.0
Hf Hf4 1 0.00000000 0.60562300 0.00000000 1.0
Hf Hf5 1 0.39437700 0.39437700 0.00000000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.33333333 0.66666667 0.50000000 1.0
Sb Sb8 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
1.787011500000002,
5.094252756575524,
2.9411688523464528
],
[
1.7870115,
5.774177553632987e-17,
1.85168791333344
],
[
1.7870115000000006,
1.6036086839527097,
6.808180837268667
],
[
1.0113097223359908e-15,
2.6414825013312027,
1.5250609712887637
],
[
3.574023,
4.585822813534196e-19,
4.68390320455072
],
[
1.5530125437596258e-15,
4.056378939197032,
5.392073427109075
],
[
0,
0,
0
],
[
1.7870115000000018,
4.4652409603521575,
4.286323722821136e-7
],
[
1.7870115000000009,
2.232620480176078,
3.867012534316186
]
] |
[
[
3.574023,
0,
2.1884579135145103e-16
],
[
2.5643222660956168e-15,
6.697861440528235,
-3.8670116770514404
],
[
0,
0,
7.73402464
]
] |
[
72,
72,
72,
72,
72,
72,
26,
51,
51
] |
[
1,
1,
1
] | -0.483006
| 0
| 0
| 189
| 189
|
[
"Fe",
"Hf",
"Sb"
] |
mp-1185339
|
mp-1185339
|
LiEu2Ir
|
# generated using pymatgen
data_LiEu2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10195220
_cell_length_b 5.10195220
_cell_length_c 5.10195220
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEu2Ir
_chemical_formula_sum 'Li1 Eu2 Ir1'
_cell_volume 93.90617672
_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 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LiEu2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21525000
_cell_length_b 7.21525000
_cell_length_c 7.21525000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEu2Ir
_chemical_formula_sum 'Li4 Eu8 Ir4'
_cell_volume 375.62470624
_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 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu4 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu8 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu9 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu10 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.472806738031302,
1.0414316318391732,
2.5509760999999993
],
[
0,
0,
0
],
[
2.945613476062604,
2.0828632636783455,
5.101952199999999
],
[
4.4184202140939055,
3.1242948955175183,
7.6529283
]
] |
[
[
4.418420214093906,
0,
2.5509761
],
[
1.472806738031301,
4.165726527356691,
2.5509760999999997
],
[
0,
0,
5.1019522
]
] |
[
3,
63,
63,
77
] |
[
1,
1,
1
] | -0.253237
| 0
| 0
| 225
| 225
|
[
"Eu",
"Ir",
"Li"
] |
mp-569975
|
mp-569975
|
Yb3CoSn6
|
# generated using pymatgen
data_Yb3CoSn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34828725
_cell_length_b 8.34828725
_cell_length_c 13.27333700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.07138218
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3CoSn6
_chemical_formula_sum 'Yb6 Co2 Sn12'
_cell_volume 502.86260951
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90181300 0.09818700 0.09767400 1
Yb Yb1 1 0.09818700 0.90181300 0.59767400 1
Yb Yb2 1 0.90191700 0.09808300 0.75000000 1
Yb Yb3 1 0.09818700 0.90181300 0.90232600 1
Yb Yb4 1 0.09808300 0.90191700 0.25000000 1
Yb Yb5 1 0.90181300 0.09818700 0.40232600 1
Co Co6 1 0.29488700 0.70511300 0.25000000 1
Co Co7 1 0.70511300 0.29488700 0.75000000 1
Sn Sn8 1 0.75520700 0.24479300 0.57065400 1
Sn Sn9 1 0.42667900 0.57332100 0.57685900 1
Sn Sn10 1 0.57332100 0.42667900 0.42314100 1
Sn Sn11 1 0.73132800 0.26867200 0.25000000 1
Sn Sn12 1 0.26867200 0.73132800 0.75000000 1
Sn Sn13 1 0.24479300 0.75520700 0.07065400 1
Sn Sn14 1 0.24479300 0.75520700 0.42934600 1
Sn Sn15 1 0.57332100 0.42667900 0.07685900 1
Sn Sn16 1 0.45374400 0.54625600 0.25000000 1
Sn Sn17 1 0.54625600 0.45374400 0.75000000 1
Sn Sn18 1 0.75520700 0.24479300 0.92934600 1
Sn Sn19 1 0.42667900 0.57332100 0.92314100 1
|
# generated using pymatgen
data_Yb3CoSn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73211000
_cell_length_b 16.01195600
_cell_length_c 13.27333700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3CoSn6
_chemical_formula_sum 'Yb12 Co4 Sn24'
_cell_volume 1005.72521919
_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 0.09818700 0.59767400 1.0
Yb Yb1 1 0.50000000 0.40181300 0.09767400 1.0
Yb Yb2 1 0.00000000 0.09808300 0.25000000 1.0
Yb Yb3 1 0.50000000 0.40181300 0.40232600 1.0
Yb Yb4 1 0.50000000 0.40191700 0.75000000 1.0
Yb Yb5 1 0.00000000 0.09818700 0.90232600 1.0
Yb Yb6 1 0.50000000 0.59818700 0.59767400 1.0
Yb Yb7 1 0.00000000 0.90181300 0.09767400 1.0
Yb Yb8 1 0.50000000 0.59808300 0.25000000 1.0
Yb Yb9 1 0.00000000 0.90181300 0.40232600 1.0
Yb Yb10 1 0.00000000 0.90191700 0.75000000 1.0
Yb Yb11 1 0.50000000 0.59818700 0.90232600 1.0
Co Co12 1 0.50000000 0.20511300 0.75000000 1.0
Co Co13 1 0.00000000 0.29488700 0.25000000 1.0
Co Co14 1 0.00000000 0.70511300 0.75000000 1.0
Co Co15 1 0.50000000 0.79488700 0.25000000 1.0
Sn Sn16 1 0.00000000 0.24479300 0.07065400 1.0
Sn Sn17 1 0.50000000 0.07332100 0.07685900 1.0
Sn Sn18 1 0.00000000 0.42667900 0.92314100 1.0
Sn Sn19 1 0.00000000 0.26867200 0.75000000 1.0
Sn Sn20 1 0.50000000 0.23132800 0.25000000 1.0
Sn Sn21 1 0.50000000 0.25520700 0.57065400 1.0
Sn Sn22 1 0.50000000 0.25520700 0.92934600 1.0
Sn Sn23 1 0.00000000 0.42667900 0.57685900 1.0
Sn Sn24 1 0.50000000 0.04625600 0.75000000 1.0
Sn Sn25 1 0.00000000 0.45374400 0.25000000 1.0
Sn Sn26 1 0.00000000 0.24479300 0.42934600 1.0
Sn Sn27 1 0.50000000 0.07332100 0.42314100 1.0
Sn Sn28 1 0.50000000 0.74479300 0.07065400 1.0
Sn Sn29 1 0.00000000 0.57332100 0.07685900 1.0
Sn Sn30 1 0.50000000 0.92667900 0.92314100 1.0
Sn Sn31 1 0.50000000 0.76867200 0.75000000 1.0
Sn Sn32 1 0.00000000 0.73132800 0.25000000 1.0
Sn Sn33 1 0.00000000 0.75520700 0.57065400 1.0
Sn Sn34 1 0.00000000 0.75520700 0.92934600 1.0
Sn Sn35 1 0.50000000 0.92667900 0.57685900 1.0
Sn Sn36 1 0.00000000 0.54625600 0.75000000 1.0
Sn Sn37 1 0.50000000 0.95374400 0.25000000 1.0
Sn Sn38 1 0.50000000 0.74479300 0.42934600 1.0
Sn Sn39 1 0.00000000 0.57332100 0.42314100 1.0
|
[
[
5.126730033365942e-16,
1.5721659238680723,
11.976877081862
],
[
2.366055000247244,
6.433812076621161,
5.340208581862003
],
[
5.186906425556041e-16,
1.5705006804439707,
3.3183342500000004
],
[
2.366055000247244,
6.433812076621161,
1.296459918138002
],
[
2.3660550002472434,
6.435477320045263,
9.955002750000002
],
[
5.126730033365942e-16,
1.5721659238680723,
7.933128418138001
],
[
2.366055000247242,
3.2842603312286966,
9.95500275
],
[
1.2294422810248906e-15,
4.721717669260538,
3.318334250000001
],
[
6.290250769135624e-16,
3.919614745347523,
5.698854147602002
],
[
2.366055000247242,
1.1740126259477424,
5.616493091517002
],
[
1.8826315604619002e-15,
6.831965374541492,
7.656843908483001
],
[
6.889860966799334e-16,
4.301964242694887,
9.95500275
],
[
2.366055000247242,
3.704013757794347,
3.3183342500000013
],
[
2.3660550002472425,
4.086363255141713,
12.335522647602001
],
[
2.3660550002472425,
4.086363255141713,
7.574482852398001
],
[
1.8826315604619002e-15,
6.831965374541492,
12.253161591517001
],
[
2.366055000247242,
0.7406490367812598,
9.95500275
],
[
1.0819389030379627e-15,
7.265328963707975,
3.318334250000001
],
[
6.290250769135624e-16,
3.919614745347523,
0.9378143523980019
],
[
2.366055000247242,
1.1740126259477424,
1.0201754084830024
]
] |
[
[
4.732110000494483,
0,
1.3404976637875247e-15
],
[
-2.3660550002472402,
8.005978000489234,
5.11185162953758e-16
],
[
0,
0,
13.273337
]
] |
[
70,
70,
70,
70,
70,
70,
27,
27,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.481616
| 0
| 0
| 63
| 63
|
[
"Co",
"Sn",
"Yb"
] |
mp-1227044
|
mp-1227044
|
CaYAlO4
|
# generated using pymatgen
data_CaYAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48929138
_cell_length_b 6.48929138
_cell_length_c 6.48929138
_cell_angle_alpha 147.03400229
_cell_angle_beta 147.03400229
_cell_angle_gamma 47.31343890
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYAlO4
_chemical_formula_sum 'Ca1 Y1 Al1 O4'
_cell_volume 80.60169848
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.64375900 0.64375900 0.00000000 1
Y Y1 1 0.35860900 0.35860900 0.00000000 1
Al Al2 1 0.00533000 0.00533000 0.00000000 1
O O3 1 0.83269500 0.83269500 0.00000000 1
O O4 1 0.17018800 0.17018800 0.00000000 1
O O5 1 0.99470900 0.49470900 0.50000000 1
O O6 1 0.49470900 0.99470900 0.50000000 1
|
# generated using pymatgen
data_CaYAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68242400
_cell_length_b 3.68242400
_cell_length_c 11.88794000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYAlO4
_chemical_formula_sum 'Ca2 Y2 Al2 O8'
_cell_volume 161.20339699
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.14375900 1.0
Ca Ca1 1 0.00000000 0.00000000 0.64375900 1.0
Y Y2 1 0.00000000 0.00000000 0.35860900 1.0
Y Y3 1 0.50000000 0.50000000 0.85860900 1.0
Al Al4 1 0.00000000 0.00000000 0.00533000 1.0
Al Al5 1 0.50000000 0.50000000 0.50533000 1.0
O O6 1 0.50000000 0.50000000 0.33269500 1.0
O O7 1 0.00000000 0.00000000 0.17018800 1.0
O O8 1 0.50000000 0.00000000 0.49470900 1.0
O O9 1 0.00000000 0.50000000 0.49470900 1.0
O O10 1 0.00000000 0.00000000 0.83269500 1.0
O O11 1 0.50000000 0.50000000 0.67018800 1.0
O O12 1 0.00000000 0.50000000 0.99470900 1.0
O O13 1 0.50000000 0.00000000 0.99470900 1.0
|
[
[
2.0741523734316174,
2.2644426405428546,
0.5205671258728248
],
[
1.1554164034738765,
1.2614184980441943,
3.904874881644447
],
[
0.017172936068296556,
0.018748443554332313,
0.05803809474710591
],
[
2.6828926828124198,
2.9290309953986386,
2.5778814728032566
],
[
0.5483353927938563,
0.5986416719746168,
1.8531683431182853
],
[
3.359467823831328,
1.740154552030053,
4.864452152775772
],
[
1.4393464525232909,
3.4989203638811137,
4.864452152410905
]
] |
[
[
3.531090983718597,
0,
-1.0448172007321403
],
[
-0.3091517588974796,
3.517531623702122,
-1.0448172014618735
],
[
0,
0,
6.48929138
]
] |
[
20,
39,
13,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.58254
| 3.5803
| 0.043369
| 107
| 107
|
[
"Al",
"Ca",
"O",
"Y"
] |
mp-9578
|
mp-9578
|
Ba3(AlSi)2
|
# generated using pymatgen
data_Ba3(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.58827763
_cell_length_b 10.58827763
_cell_length_c 10.58827763
_cell_angle_alpha 156.49566012
_cell_angle_beta 151.94135172
_cell_angle_gamma 36.91795673
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(AlSi)2
_chemical_formula_sum 'Ba3 Al2 Si2'
_cell_volume 222.38630432
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ba Ba1 1 0.81536100 0.31536100 0.50000000 1
Ba Ba2 1 0.18463900 0.68463900 0.50000000 1
Al Al3 1 0.56501300 0.56501300 0.00000000 1
Al Al4 1 0.43498700 0.43498700 0.00000000 1
Si Si5 1 0.63324600 0.13324600 0.50000000 1
Si Si6 1 0.36675400 0.86675400 0.50000000 1
|
# generated using pymatgen
data_Ba3(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31321600
_cell_length_b 5.13358800
_cell_length_c 20.08703399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(AlSi)2
_chemical_formula_sum 'Ba6 Al4 Si4'
_cell_volume 444.77260820
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.18463900 1.0
Ba Ba2 1 0.00000000 0.50000000 0.31536100 1.0
Ba Ba3 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba4 1 0.00000000 0.50000000 0.68463900 1.0
Ba Ba5 1 0.50000000 0.00000000 0.81536100 1.0
Al Al6 1 0.00000000 0.00000000 0.43498700 1.0
Al Al7 1 0.50000000 0.50000000 0.06501300 1.0
Al Al8 1 0.50000000 0.50000000 0.93498700 1.0
Al Al9 1 0.00000000 0.00000000 0.56501300 1.0
Si Si10 1 0.50000000 0.00000000 0.36675400 1.0
Si Si11 1 0.00000000 0.50000000 0.13324600 1.0
Si Si12 1 0.00000000 0.50000000 0.86675400 1.0
Si Si13 1 0.50000000 0.00000000 0.63324600 1.0
|
[
[
0,
0,
0
],
[
2.8432913188817515,
0.9183442414537186,
3.0787763395491243
],
[
1.1206093493997535,
4.055384176993731,
5.386513985152336
],
[
1.724245259993767,
2.1635072035552008,
8.288054363911723
],
[
2.2396554082877382,
2.8102212148922487,
0.1772359607897358
],
[
3.5651770890858376,
1.8241347923792761,
6.5487168676195795
],
[
0.3987235791956672,
3.1495936260681736,
1.9165734570818775
]
] |
[
[
4.222801326781845,
0,
-0.8785107880779992
],
[
-0.25890065850034,
4.9737284184474495,
-1.2444765172205428
],
[
0,
0,
10.58827763
]
] |
[
56,
56,
56,
13,
13,
14,
14
] |
[
1,
1,
1
] | -0.336036
| 0
| 0
| 71
| 71
|
[
"Ba",
"Al",
"Si"
] |
mp-12110
|
mp-12110
|
TaRu
|
# generated using pymatgen
data_TaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17884200
_cell_length_b 3.17884200
_cell_length_c 3.17884200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaRu
_chemical_formula_sum 'Ta1 Ru1'
_cell_volume 32.12231431
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.50000000 0.50000000 1
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17884200
_cell_length_b 3.17884200
_cell_length_c 3.17884200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaRu
_chemical_formula_sum 'Ta1 Ru1'
_cell_volume 32.12231431
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.589421,
1.589421,
1.5894210000000002
],
[
0,
0,
0
]
] |
[
[
3.178842,
0,
1.9464793401475853e-16
],
[
-1.9464793401475853e-16,
3.178842,
1.9464793401475853e-16
],
[
0,
0,
3.178842
]
] |
[
73,
44
] |
[
1,
1,
1
] | -0.286017
| 0
| 0.033521
| 221
| 221
|
[
"Ta",
"Ru"
] |
mp-1205840
|
mp-1205840
|
Cs2TcCl6
|
# generated using pymatgen
data_Cs2TcCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47426576
_cell_length_b 7.47426576
_cell_length_c 7.47426576
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TcCl6
_chemical_formula_sum 'Cs2 Tc1 Cl6'
_cell_volume 295.25047768
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.77456000 0.22544000 0.22544000 1
Cl Cl4 1 0.22544000 0.77456000 0.77456000 1
Cl Cl5 1 0.22544000 0.77456000 0.22544000 1
Cl Cl6 1 0.77456000 0.22544000 0.77456000 1
Cl Cl7 1 0.22544000 0.22544000 0.77456000 1
Cl Cl8 1 0.77456000 0.77456000 0.22544000 1
|
# generated using pymatgen
data_Cs2TcCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57020801
_cell_length_b 10.57020801
_cell_length_c 10.57020801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TcCl6
_chemical_formula_sum 'Cs8 Tc4 Cl24'
_cell_volume 1181.00191291
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc9 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc10 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.22544000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.77456000 0.00000000 1.0
Cl Cl14 1 0.00000000 0.50000000 0.72544000 1.0
Cl Cl15 1 0.00000000 0.50000000 0.27456000 1.0
Cl Cl16 1 0.72544000 0.50000000 0.00000000 1.0
Cl Cl17 1 0.77456000 0.00000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.72544000 0.50000000 1.0
Cl Cl19 1 0.00000000 0.27456000 0.50000000 1.0
Cl Cl20 1 0.00000000 0.00000000 0.22544000 1.0
Cl Cl21 1 0.00000000 0.00000000 0.77456000 1.0
Cl Cl22 1 0.72544000 0.00000000 0.50000000 1.0
Cl Cl23 1 0.77456000 0.50000000 0.50000000 1.0
Cl Cl24 1 0.50000000 0.22544000 0.50000000 1.0
Cl Cl25 1 0.50000000 0.77456000 0.50000000 1.0
Cl Cl26 1 0.50000000 0.50000000 0.22544000 1.0
Cl Cl27 1 0.50000000 0.50000000 0.77456000 1.0
Cl Cl28 1 0.22544000 0.50000000 0.50000000 1.0
Cl Cl29 1 0.27456000 0.00000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.72544000 0.00000000 1.0
Cl Cl31 1 0.50000000 0.27456000 0.00000000 1.0
Cl Cl32 1 0.50000000 0.00000000 0.72544000 1.0
Cl Cl33 1 0.50000000 0.00000000 0.27456000 1.0
Cl Cl34 1 0.22544000 0.00000000 0.00000000 1.0
Cl Cl35 1 0.27456000 0.50000000 0.00000000 1.0
|
[
[
6.472904022796205,
4.577034328488878,
11.211398639999999
],
[
2.1576346742654016,
1.5256781094962926,
3.73713288
],
[
0,
0,
0
],
[
3.1304689961981857,
4.726916945965793,
5.422131352934398
],
[
5.5000697008634205,
1.375795492019376,
9.5264001670656
],
[
3.1304689961981857,
4.726916945965793,
9.5264001670656
],
[
5.5000697008634205,
1.375795492019376,
5.422131352934398
],
[
1.9456686438655686,
1.375795492019376,
7.47426576
],
[
6.684870053196038,
4.726916945965793,
7.474265759999998
]
] |
[
[
6.472904022796205,
0,
3.737132879999999
],
[
2.157634674265401,
6.10271243798517,
3.7371328800000003
],
[
0,
0,
7.47426576
]
] |
[
55,
55,
43,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.796483
| 1.3283
| 0
| 225
| 225
|
[
"Cl",
"Cs",
"Tc"
] |
mp-1218508
|
mp-1218508
|
Sr3Tl(FeO4)2
|
# generated using pymatgen
data_Sr3Tl(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88272200
_cell_length_b 3.89738200
_cell_length_c 12.68725700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Tl(FeO4)2
_chemical_formula_sum 'Sr3 Tl1 Fe2 O8'
_cell_volume 191.98929277
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.49915400 0.80161300 1
Sr Sr1 1 0.50000000 0.49915400 0.19838700 1
Sr Sr2 1 0.50000000 0.50043000 0.50000000 1
Tl Tl3 1 0.00000000 0.93809600 0.00000000 1
Fe Fe4 1 0.00000000 0.00030800 0.65510100 1
Fe Fe5 1 0.00000000 0.00030800 0.34489900 1
O O6 1 0.50000000 0.99823300 0.66160100 1
O O7 1 0.00000000 0.50056300 0.66201000 1
O O8 1 0.50000000 0.99823300 0.33839900 1
O O9 1 0.00000000 0.50056300 0.33799000 1
O O10 1 0.00000000 0.00079500 0.50000000 1
O O11 1 0.00000000 0.01895400 0.83325000 1
O O12 1 0.00000000 0.01895400 0.16675000 1
O O13 1 0.50000000 0.60025600 0.00000000 1
|
# generated using pymatgen
data_Sr3Tl(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88272200
_cell_length_b 3.89738200
_cell_length_c 12.68725700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Tl(FeO4)2
_chemical_formula_sum 'Sr3 Tl1 Fe2 O8'
_cell_volume 191.98929277
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50084600 0.80161300 1.0
Sr Sr1 1 0.50000000 0.50084600 0.19838700 1.0
Sr Sr2 1 0.50000000 0.49957000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.06190400 0.00000000 1.0
Fe Fe4 1 0.00000000 0.99969200 0.65510100 1.0
Fe Fe5 1 0.00000000 0.99969200 0.34489900 1.0
O O6 1 0.50000000 0.00176700 0.66160100 1.0
O O7 1 0.00000000 0.49943700 0.66201000 1.0
O O8 1 0.50000000 0.00176700 0.33839900 1.0
O O9 1 0.00000000 0.49943700 0.33799000 1.0
O O10 1 0.00000000 0.99920500 0.50000000 1.0
O O11 1 0.00000000 0.98104600 0.83325000 1.0
O O12 1 0.00000000 0.98104600 0.16675000 1.0
O O13 1 0.50000000 0.39974400 0.00000000 1.0
|
[
[
1.9413609999999997,
1.945393814828,
10.170270145541002
],
[
1.9413609999999997,
1.945393814828,
2.5169868544590006
],
[
1.9413609999999997,
1.9503668742600002,
6.3436285
],
[
-2.2387268875320503e-16,
3.656118464672,
2.2387268875320503e-16
],
[
-7.350291242685945e-20,
0.0012003936559999999,
8.311434747957001
],
[
-7.350291242685945e-20,
0.0012003936559999999,
4.375822252043
],
[
1.9413609999999997,
3.890495326006,
8.393901918457
],
[
-1.1945726738027936e-16,
1.950885226066,
8.39909100657
],
[
1.9413609999999997,
3.890495326006,
4.293355081543001
],
[
-1.1945726738027936e-16,
1.950885226066,
4.288165993430001
],
[
-1.8972342655634175e-19,
0.00309841869,
6.3436285
],
[
-4.5232928640866685e-18,
0.07387097842799999,
10.571656895250001
],
[
-4.5232928640866685e-18,
0.07387097842799999,
2.1156001047500004
],
[
1.9413609999999997,
2.339426929792,
2.6212266180241984e-16
]
] |
[
[
3.882722,
0,
2.3774815346395046e-16
],
[
-2.386458195677255e-16,
3.897382,
2.386458195677255e-16
],
[
0,
0,
12.687257
]
] |
[
38,
38,
38,
81,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.219242
| 0
| 0.007788
| 25
| 25
|
[
"Fe",
"O",
"Sr",
"Tl"
] |
mp-754748
|
mp-754748
|
CoO2
|
# generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82105798
_cell_length_b 10.94872445
_cell_length_c 4.92915723
_cell_angle_alpha 102.91440359
_cell_angle_beta 89.91177868
_cell_angle_gamma 95.91988637
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co4 O8'
_cell_volume 147.56801654
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.53987900 0.99212800 0.50071100 1
Co Co1 1 0.29499300 0.49613300 0.74827700 1
Co Co2 1 0.03987700 0.99212800 0.00071100 1
Co Co3 1 0.79497700 0.49612900 0.24827400 1
O O4 1 0.00436700 0.90374500 0.62409900 1
O O5 1 0.50432800 0.90370600 0.12401200 1
O O6 1 0.32991700 0.58454100 0.45923700 1
O O7 1 0.82992600 0.58452200 0.95927900 1
O O8 1 0.07525000 0.08055500 0.37727100 1
O O9 1 0.57528600 0.08059500 0.87735400 1
O O10 1 0.75968900 0.40763900 0.53697800 1
O O11 1 0.25970000 0.40762100 0.03702200 1
|
# generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82105798
_cell_length_b 4.92915723
_cell_length_c 10.61611107
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co4 O8'
_cell_volume 147.62167791
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.25000000 0.30223225 0.74799850 1.0
Co Co1 1 0.75000000 0.30223225 0.25200150 1.0
Co Co2 1 0.75000000 0.80223225 0.74799850 1.0
Co Co3 1 0.25000000 0.80223225 0.25200150 1.0
O O4 1 0.75000000 0.46977800 0.65959600 1.0
O O5 1 0.25000000 0.46977800 0.34040400 1.0
O O6 1 0.25000000 0.63461025 0.83644550 1.0
O O7 1 0.75000000 0.63461025 0.16355450 1.0
O O8 1 0.25000000 0.96977800 0.65959600 1.0
O O9 1 0.75000000 0.96977800 0.34040400 1.0
O O10 1 0.75000000 0.13461025 0.83644550 1.0
O O11 1 0.25000000 0.13461025 0.16355450 1.0
|
[
[
1.4615320757033967,
2.4050609678187707,
0.7948749255008958
],
[
0.747988169174826,
3.594192669656801,
6.426865346278635
],
[
0.11181960799276994,
0.00341514036663711,
0.09857414476939923
],
[
2.2042502397040584,
1.1925324323297024,
6.021558624357615
],
[
-0.0542749621610143,
2.997729518534099,
1.7426742259511505
],
[
1.401931524440124,
0.5956658047079878,
1.337651479368658
],
[
0.8767969884071086,
2.2058492497232716,
5.150653097784569
],
[
2.2265246210210217,
4.607696815424911,
5.8472102099798375
],
[
0.1709355062235601,
1.8121426459373884,
10.504262378476069
],
[
1.5207345306106015,
4.2141871465968785,
11.200226539138098
],
[
2.0744558490866827,
2.579261946267184,
7.2981926077089945
],
[
0.7247751691607748,
0.17782746364786595,
6.602141158748183
]
] |
[
[
2.8060135026295225,
0,
0.29095764224793574
],
[
-0.10659979126227952,
4.803291654904268,
1.1016427553844887
],
[
0,
0,
10.94872445
]
] |
[
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.075
| 1.1551
| 0.005799
| 39
| 39
|
[
"Co",
"O"
] |
mp-1189294
|
mp-1189294
|
La3In4Ge
|
# generated using pymatgen
data_La3In4Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64872269
_cell_length_b 8.64872269
_cell_length_c 8.64872269
_cell_angle_alpha 119.52357966
_cell_angle_beta 119.52357966
_cell_angle_gamma 90.82718418
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3In4Ge
_chemical_formula_sum 'La6 In8 Ge2'
_cell_volume 460.68928281
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.00000000 1
La La1 1 0.25000000 0.25000000 0.00000000 1
La La2 1 0.33699600 0.83699600 0.17399100 1
La La3 1 0.66300400 0.16300400 0.82600900 1
La La4 1 0.83699600 0.66300400 0.50000000 1
La La5 1 0.16300400 0.33699600 0.50000000 1
In In6 1 0.95873400 0.45873400 0.78674800 1
In In7 1 0.67198600 0.17198600 0.21325200 1
In In8 1 0.45873400 0.67198600 0.50000000 1
In In9 1 0.17198600 0.95873400 0.50000000 1
In In10 1 0.04126600 0.54126600 0.21325200 1
In In11 1 0.32801400 0.82801400 0.78674800 1
In In12 1 0.54126600 0.32801400 0.50000000 1
In In13 1 0.82801400 0.04126600 0.50000000 1
Ge Ge14 1 0.00000000 0.00000000 0.00000000 1
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_La3In4Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71092800
_cell_length_b 8.71092800
_cell_length_c 12.14253200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3In4Ge
_chemical_formula_sum 'La12 In16 Ge4'
_cell_volume 921.37856605
_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 0.00000000 0.75000000 1.0
La La1 1 0.00000000 0.00000000 0.25000000 1.0
La La2 1 0.83699550 0.33699550 0.00000000 1.0
La La3 1 0.66300450 0.16300450 0.50000000 1.0
La La4 1 0.33699550 0.16300450 0.00000000 1.0
La La5 1 0.16300450 0.33699550 0.50000000 1.0
La La6 1 0.50000000 0.50000000 0.25000000 1.0
La La7 1 0.50000000 0.50000000 0.75000000 1.0
La La8 1 0.33699550 0.83699550 0.50000000 1.0
La La9 1 0.16300450 0.66300450 0.00000000 1.0
La La10 1 0.83699550 0.66300450 0.50000000 1.0
La La11 1 0.66300450 0.83699550 0.00000000 1.0
In In12 1 0.64337400 0.14337400 0.18464000 1.0
In In13 1 0.35662600 0.85662600 0.18464000 1.0
In In14 1 0.14337400 0.35662600 0.18464000 1.0
In In15 1 0.85662600 0.64337400 0.18464000 1.0
In In16 1 0.85662600 0.35662600 0.31536000 1.0
In In17 1 0.14337400 0.64337400 0.31536000 1.0
In In18 1 0.35662600 0.14337400 0.31536000 1.0
In In19 1 0.64337400 0.85662600 0.31536000 1.0
In In20 1 0.14337400 0.64337400 0.68464000 1.0
In In21 1 0.85662600 0.35662600 0.68464000 1.0
In In22 1 0.64337400 0.85662600 0.68464000 1.0
In In23 1 0.35662600 0.14337400 0.68464000 1.0
In In24 1 0.35662600 0.85662600 0.81536000 1.0
In In25 1 0.64337400 0.14337400 0.81536000 1.0
In In26 1 0.85662600 0.64337400 0.81536000 1.0
In In27 1 0.14337400 0.35662600 0.81536000 1.0
Ge Ge28 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge29 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge30 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge31 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-3.726465550797082,
5.308475556544182,
6.392898496162317
],
[
-1.2421551835990274,
1.7694918521813936,
2.1309661653874388
],
[
2.9220852279206264,
4.692727781822099,
-2.193390918373399
],
[
-0.36499423529085656,
2.3852396269034752,
6.455323248309098
],
[
2.9529508093234353,
1.1537369994919033,
0.7632664277627077
],
[
-0.39585981669366666,
5.924230409233671,
3.498665902172991
],
[
-1.7339704956121813,
4.7562950071198635,
0.4946907798748125
],
[
1.1572530186436367,
6.785888005637106,
0.49469077939354655
],
[
2.908322657887091,
1.2173113027570766,
6.139384500786387
],
[
1.4835805995404745,
3.2469043012743173,
3.6235777769322173
],
[
4.291061488241951,
2.3216724016057104,
3.767241550060886
],
[
1.399837973986133,
0.29207940308846947,
3.7672415505421517
],
[
-0.35123166525732114,
5.860656105968498,
-1.8774521708506882
],
[
1.0735103930892955,
3.831063107451257,
0.6383545530034819
],
[
0,
0,
0
],
[
-2.484310367198055,
3.538983704362787,
4.2619323307748775
]
] |
[
[
7.525711727025879,
0,
-4.261932331614056
],
[
-4.96862073439611,
7.077967408725574,
-0.12485802845024387
],
[
0,
0,
8.64872269
]
] |
[
57,
57,
57,
57,
57,
57,
49,
49,
49,
49,
49,
49,
49,
49,
32,
32
] |
[
1,
1,
1
] | -0.591949
| 0
| 0
| 140
| 140
|
[
"Ge",
"In",
"La"
] |
mp-14244
|
mp-14244
|
Y3Si3Pd2
|
# generated using pymatgen
data_Y3Si3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65814315
_cell_length_b 5.65814315
_cell_length_c 14.15345500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.68265537
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Si3Pd2
_chemical_formula_sum 'Y6 Si6 Pd4'
_cell_volume 316.56197491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41297600 0.58702400 0.38900000 1
Y Y1 1 0.58702400 0.41297600 0.61100000 1
Y Y2 1 0.86556100 0.13443900 0.75000000 1
Y Y3 1 0.13443900 0.86556100 0.25000000 1
Y Y4 1 0.41297600 0.58702400 0.11100000 1
Y Y5 1 0.58702400 0.41297600 0.88900000 1
Si Si6 1 0.83856000 0.16144000 0.25000000 1
Si Si7 1 0.16144000 0.83856000 0.75000000 1
Si Si8 1 0.89428900 0.10571100 0.53901900 1
Si Si9 1 0.10571100 0.89428900 0.46098100 1
Si Si10 1 0.10571100 0.89428900 0.03901900 1
Si Si11 1 0.89428900 0.10571100 0.96098100 1
Pd Pd12 1 0.29525300 0.70474700 0.59454000 1
Pd Pd13 1 0.70474700 0.29525300 0.40546000 1
Pd Pd14 1 0.70474700 0.29525300 0.09454000 1
Pd Pd15 1 0.29525300 0.70474700 0.90546000 1
|
# generated using pymatgen
data_Y3Si3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26819600
_cell_length_b 10.48049801
_cell_length_c 14.15345500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Si3Pd2
_chemical_formula_sum 'Y12 Si12 Pd8'
_cell_volume 633.12395083
_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 0.08702400 0.88900000 1.0
Y Y1 1 0.00000000 0.41297600 0.11100000 1.0
Y Y2 1 0.00000000 0.13443900 0.25000000 1.0
Y Y3 1 0.50000000 0.36556100 0.75000000 1.0
Y Y4 1 0.50000000 0.08702400 0.61100000 1.0
Y Y5 1 0.00000000 0.41297600 0.38900000 1.0
Y Y6 1 0.00000000 0.58702400 0.88900000 1.0
Y Y7 1 0.50000000 0.91297600 0.11100000 1.0
Y Y8 1 0.50000000 0.63443900 0.25000000 1.0
Y Y9 1 0.00000000 0.86556100 0.75000000 1.0
Y Y10 1 0.00000000 0.58702400 0.61100000 1.0
Y Y11 1 0.50000000 0.91297600 0.38900000 1.0
Si Si12 1 0.00000000 0.16144000 0.75000000 1.0
Si Si13 1 0.50000000 0.33856000 0.25000000 1.0
Si Si14 1 0.00000000 0.10571100 0.03901900 1.0
Si Si15 1 0.50000000 0.39428900 0.96098100 1.0
Si Si16 1 0.50000000 0.39428900 0.53901900 1.0
Si Si17 1 0.00000000 0.10571100 0.46098100 1.0
Si Si18 1 0.50000000 0.66144000 0.75000000 1.0
Si Si19 1 0.00000000 0.83856000 0.25000000 1.0
Si Si20 1 0.50000000 0.60571100 0.03901900 1.0
Si Si21 1 0.00000000 0.89428900 0.96098100 1.0
Si Si22 1 0.00000000 0.89428900 0.53901900 1.0
Si Si23 1 0.50000000 0.60571100 0.46098100 1.0
Pd Pd24 1 0.50000000 0.20474700 0.09454000 1.0
Pd Pd25 1 0.00000000 0.29525300 0.90546000 1.0
Pd Pd26 1 0.00000000 0.29525300 0.59454000 1.0
Pd Pd27 1 0.50000000 0.20474700 0.40546000 1.0
Pd Pd28 1 0.00000000 0.70474700 0.09454000 1.0
Pd Pd29 1 0.50000000 0.79525300 0.90546000 1.0
Pd Pd30 1 0.50000000 0.79525300 0.59454000 1.0
Pd Pd31 1 0.00000000 0.70474700 0.40546000 1.0
|
[
[
2.1340980017320126,
0.9120548586643394,
8.647761005
],
[
-1.8951593355378737e-15,
4.328194145428437,
5.505693995000001
],
[
-5.869364340746842e-16,
1.4089876717224574,
3.5383637500000003
],
[
2.1340980017320113,
3.8312613323703197,
10.61509125
],
[
2.1340980017320126,
0.9120548586643394,
12.582421495
],
[
-1.8951593355378737e-15,
4.328194145428437,
1.571033504999999
],
[
-2.88189101337463e-16,
1.6919715984414763,
10.615091249999999
],
[
2.1340980017320113,
3.548277405651301,
3.538363750000001
],
[
-2.0708782961360742e-16,
1.1079039249433038,
6.524473839354999
],
[
2.1340980017320113,
4.1323450791494745,
7.628981160645001
],
[
2.1340980017320113,
4.1323450791494745,
13.601201339355
],
[
-2.0708782961360742e-16,
1.1079039249433038,
0.5522536606450006
],
[
2.134098001732012,
2.145850525681968,
5.7386598643000015
],
[
-1.4143598159676669e-15,
3.094398478410809,
8.4147951357
],
[
-1.4143598159676669e-15,
3.094398478410809,
12.8153873643
],
[
2.134098001732012,
2.145850525681968,
1.3380676356999988
]
] |
[
[
4.268196003464026,
0,
1.2090815240205545e-15
],
[
-2.1340980017320152,
5.240249004092777,
3.464613448882511e-16
],
[
0,
0,
14.153455
]
] |
[
39,
39,
39,
39,
39,
39,
14,
14,
14,
14,
14,
14,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.96545
| 0
| 0
| 63
| 63
|
[
"Pd",
"Si",
"Y"
] |
mp-1519751
|
mp-1519751
|
BaSrCe2O6
|
# generated using pymatgen
data_BaSrCe2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48140351
_cell_length_b 6.19762300
_cell_length_c 6.19762300
_cell_angle_alpha 89.26843982
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrCe2O6
_chemical_formula_sum 'Ba1 Sr1 Ce2 O6'
_cell_volume 172.11905687
_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 0.50000000 -0.00000000 0.00000000 1
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1
Ce Ce2 1 -0.00000000 -0.00000000 0.50000000 1
Ce Ce3 1 -0.00000000 0.50000000 0.00000000 1
O O4 1 0.50000000 -0.00000000 0.50000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 -0.00000000 0.31625664 0.68374336 1
O O7 1 0.00000000 0.68374336 0.31625664 1
O O8 1 -0.00000000 0.81109900 0.81109900 1
O O9 1 -0.00000000 0.18890100 0.18890100 1
|
# generated using pymatgen
data_BaSrCe2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70862944
_cell_length_b 8.82053834
_cell_length_c 4.48140351
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrCe2O6
_chemical_formula_sum 'Ba2 Sr2 Ce4 O12'
_cell_volume 344.23811389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce4 1 0.25000000 0.75000000 0.00000000 1.0
Ce Ce5 1 0.25000000 0.25000000 0.00000000 1.0
Ce Ce6 1 0.75000000 0.25000000 0.00000000 1.0
Ce Ce7 1 0.75000000 0.75000000 0.00000000 1.0
O O8 1 0.25000000 0.75000000 0.50000000 1.0
O O9 1 0.25000000 0.25000000 0.50000000 1.0
O O10 1 0.31625664 0.00000000 0.00000000 1.0
O O11 1 0.68374336 0.00000000 0.00000000 1.0
O O12 1 0.50000000 0.31109900 0.00000000 1.0
O O13 1 0.50000000 0.68890100 0.00000000 1.0
O O14 1 0.75000000 0.25000000 0.50000000 1.0
O O15 1 0.75000000 0.75000000 0.50000000 1.0
O O16 1 0.81625664 0.50000000 0.00000000 1.0
O O17 1 0.18374336 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.81109900 0.00000000 1.0
O O19 1 0.00000000 0.18890100 0.00000000 1.0
|
[
[
2.240701755,
0,
6.197623
],
[
2.240701755,
3.098558911185476,
3.05924653512795
],
[
0,
0,
3.0988114999999996
],
[
-1.8973201262764007e-16,
3.098558911185476,
6.15805803512795
],
[
2.240701755,
0,
3.0988115
],
[
2.240701755,
3.098558911185476,
-0.039564964872049996
],
[
-2.594560076271701e-16,
4.2372381621837985,
4.183479009993484
],
[
4.48140351,
1.959879660187154,
1.9350140602624146
],
[
4.48140351,
1.170641753763695,
5.01193809481841
],
[
-3.0778289142053247e-16,
5.026476068607257,
1.1065549754374902
]
] |
[
[
4.48140351,
0,
2.744068232104607e-16
],
[
-3.7946402525528014e-16,
6.197117822370952,
-0.07912992974410027
],
[
0,
0,
6.197623
]
] |
[
56,
38,
58,
58,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.553619
| 2.2035
| 0.053688
| 65
| 65
|
[
"Ba",
"Ce",
"O",
"Sr"
] |
mp-5985
|
mp-5985
|
HoTaO4
|
# generated using pymatgen
data_HoTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50538900
_cell_length_b 5.13800000
_cell_length_c 5.32619301
_cell_angle_alpha 83.52423194
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTaO4
_chemical_formula_sum 'Ho2 Ta2 O8'
_cell_volume 149.69909671
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76768600 0.00000000 0.75000000 1
Ho Ho1 1 0.23231400 0.00000000 0.25000000 1
Ta Ta2 1 0.69378200 0.50000000 0.25000000 1
Ta Ta3 1 0.30621800 0.50000000 0.75000000 1
O O4 1 0.56509200 0.26801300 0.00391100 1
O O5 1 0.56509200 0.73198700 0.49608900 1
O O6 1 0.43490800 0.73198700 0.99608900 1
O O7 1 0.43490800 0.26801300 0.50391100 1
O O8 1 0.08495800 0.75118500 0.59921900 1
O O9 1 0.08495800 0.24881500 0.90078100 1
O O10 1 0.91504200 0.24881500 0.40078100 1
O O11 1 0.91504200 0.75118500 0.09921900 1
|
# generated using pymatgen
data_HoTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13800000
_cell_length_b 5.50538900
_cell_length_c 5.32619301
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.47576806
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTaO4
_chemical_formula_sum 'Ho2 Ta2 O8'
_cell_volume 149.69909671
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.23231400 0.75000000 1.0
Ho Ho1 1 0.00000000 0.76768600 0.25000000 1.0
Ta Ta2 1 0.50000000 0.30621800 0.25000000 1.0
Ta Ta3 1 0.50000000 0.69378200 0.75000000 1.0
O O4 1 0.73198700 0.43490800 0.00391100 1.0
O O5 1 0.26801300 0.43490800 0.49608900 1.0
O O6 1 0.26801300 0.56509200 0.99608900 1.0
O O7 1 0.73198700 0.56509200 0.50391100 1.0
O O8 1 0.24881500 0.91504200 0.59921900 1.0
O O9 1 0.75118500 0.91504200 0.90078100 1.0
O O10 1 0.75118500 0.08495800 0.40078100 1.0
O O11 1 0.24881500 0.08495800 0.09921900 1.0
|
[
[
-0.4505280003341994,
3.9691574999660952,
1.278978940146001
],
[
-0.15017600011139978,
1.3230524999886983,
4.226410059854
],
[
2.4188239998886005,
1.3230524999886983,
1.6858492088020003
],
[
2.118471999665801,
3.9691574999660957,
3.819539791198
],
[
3.7585998526542577,
0.02069783330982322,
2.394337719212
],
[
1.079048147122943,
2.6254071666675736,
2.394337719212001
],
[
0.7786961469001434,
5.27151216664497,
3.111051280788
],
[
3.458247852431458,
2.66680283328722,
3.111051280788
],
[
0.9184582195569888,
3.171192783962911,
5.037662161338001
],
[
3.3184857797746132,
4.767122215969279,
5.037662161338001
],
[
3.6188377799974125,
2.121017215991882,
0.46772683866200027
],
[
1.2188102197797883,
0.5250877839855147,
0.467726838662
]
] |
[
[
5.138000000000001,
0,
3.146117627009551e-16
],
[
-0.6007040004455991,
5.292209999954793,
3.2613526106687533e-16
],
[
0,
0,
5.505389
]
] |
[
67,
67,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.740322
| 4.0381
| 0
| 13
| 13
|
[
"Ho",
"O",
"Ta"
] |
mp-1094459
|
mp-1094459
|
Mg5Zn
|
# generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95621491
_cell_length_b 5.95621491
_cell_length_c 7.26085212
_cell_angle_alpha 76.36713382
_cell_angle_beta 76.36713382
_cell_angle_gamma 30.77894137
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Zn
_chemical_formula_sum 'Mg5 Zn1'
_cell_volume 127.81604505
_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 0.00320600 0.00320600 0.00797700 1
Mg Mg1 1 0.32895500 0.32895500 0.33143600 1
Mg Mg2 1 0.94924900 0.94924900 0.60068300 1
Mg Mg3 1 0.66672500 0.66672500 0.66331300 1
Mg Mg4 1 0.27494600 0.27494600 0.95100300 1
Zn Zn5 1 0.61025200 0.61025200 0.27892100 1
|
# generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.48529999
_cell_length_b 3.16130800
_cell_length_c 7.26085212
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.15022550
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Zn
_chemical_formula_sum 'Mg10 Zn2'
_cell_volume 255.63208972
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50320600 0.50000000 0.99202300 1.0
Mg Mg1 1 0.82895500 0.50000000 0.66856400 1.0
Mg Mg2 1 0.94924900 0.00000000 0.39931700 1.0
Mg Mg3 1 0.66666667 0.00000000 0.33668700 1.0
Mg Mg4 1 0.77494600 0.50000000 0.04899700 1.0
Mg Mg5 1 0.00320600 0.00000000 0.99202300 1.0
Mg Mg6 1 0.32895500 0.00000000 0.66856400 1.0
Mg Mg7 1 0.44924900 0.50000000 0.39931700 1.0
Mg Mg8 1 0.16666667 0.50000000 0.33668700 1.0
Mg Mg9 1 0.27494600 0.00000000 0.04899700 1.0
Zn Zn10 1 0.61025200 0.00000000 0.72107900 1.0
Zn Zn11 1 0.11025200 0.50000000 0.72107900 1.0
|
[
[
1.5806539993476725,
5.53270239993413,
-1.3369560727125578
],
[
1.580653999347672,
1.904896359450261,
1.926255311157957
],
[
4.052937861010417e-16,
0.5652044499310708,
4.218974054619112
],
[
6.971716537890067e-16,
3.7122713505223026,
3.880299233644714
],
[
1.5806539993476725,
2.5063845495613384,
6.273195631076171
],
[
7.46560455614234e-16,
4.3405510029700975,
0.9308871971534528
]
] |
[
[
3.161307998695344,
0,
1.935742860860589e-16
],
[
-1.5806539993476716,
5.568407025783453,
-1.4038775529432703
],
[
0,
0,
7.26085212
]
] |
[
12,
12,
12,
12,
12,
30
] |
[
1,
1,
1
] | 0.004497
| 0
| 0.058271
| 8
| 8
|
[
"Mg",
"Zn"
] |
mp-972373
|
mp-972373
|
Tl
|
# generated using pymatgen
data_Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54553939
_cell_length_b 3.54553939
_cell_length_c 11.43564600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998852
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl
_chemical_formula_sum Tl4
_cell_volume 124.49617628
_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
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.33333300 0.66666700 0.25000000 1
Tl Tl2 1 0.00000000 0.00000000 0.50000000 1
Tl Tl3 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54553939
_cell_length_b 3.54553939
_cell_length_c 11.43564600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl
_chemical_formula_sum Tl4
_cell_volume 124.49616223
_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
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.33333333 0.66666667 0.25000000 1.0
Tl Tl2 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.7727700026112359,
1.0235090014196442,
8.5767345
],
[
0,
0,
5.717823
],
[
1.2750711595742788e-15,
2.047018002839289,
2.8589115000000005
]
] |
[
[
3.5455400052224704,
0,
1.0043697406377464e-15
],
[
-1.7727700026112339,
3.070527004258933,
2.1710167326071796e-16
],
[
0,
0,
11.435646
]
] |
[
81,
81,
81,
81
] |
[
1,
1,
1
] | 0.026017
| 0
| 0.026017
| 194
| 194
|
[
"Tl"
] |
mp-862968
|
mp-862968
|
PmTlTe2
|
# generated using pymatgen
data_PmTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60130394
_cell_length_b 5.60130394
_cell_length_c 5.60130394
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmTlTe2
_chemical_formula_sum 'Pm1 Tl1 Te2'
_cell_volume 124.26602883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Te Te2 1 0.25000000 0.25000000 0.25000000 1
Te Te3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PmTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92144000
_cell_length_b 7.92144000
_cell_length_c 7.92144000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmTlTe2
_chemical_formula_sum 'Pm4 Tl4 Te8'
_cell_volume 497.06411512
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.00000000 1.0
Te Te8 1 0.75000000 0.25000000 0.75000000 1.0
Te Te9 1 0.75000000 0.25000000 0.25000000 1.0
Te Te10 1 0.75000000 0.75000000 0.25000000 1.0
Te Te11 1 0.75000000 0.75000000 0.75000000 1.0
Te Te12 1 0.25000000 0.25000000 0.25000000 1.0
Te Te13 1 0.25000000 0.25000000 0.75000000 1.0
Te Te14 1 0.25000000 0.75000000 0.75000000 1.0
Te Te15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.233914337571912,
2.2867227578734997,
5.601303940000001
],
[
0,
0,
0
],
[
4.850871506357867,
3.43008413681025,
8.401955910000002
],
[
1.6169571687859552,
1.1433613789367487,
2.80065197
]
] |
[
[
4.850871506357867,
0,
2.8006519700000005
],
[
1.6169571687859559,
4.573445515747001,
2.8006519700000005
],
[
0,
0,
5.60130394
]
] |
[
61,
81,
52,
52
] |
[
1,
1,
1
] | -1.047005
| 0.1401
| 0
| 225
| 225
|
[
"Pm",
"Te",
"Tl"
] |
mp-1187951
|
mp-1187951
|
ZnCo3
|
# generated using pymatgen
data_ZnCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38364010
_cell_length_b 4.38364010
_cell_length_c 4.38364010
_cell_angle_alpha 131.93334966
_cell_angle_beta 131.93334966
_cell_angle_gamma 70.33431423
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCo3
_chemical_formula_sum 'Zn1 Co3'
_cell_volume 45.68773779
_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 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
Co Co3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_ZnCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57063200
_cell_length_b 3.57063200
_cell_length_c 7.16703400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCo3
_chemical_formula_sum 'Zn2 Co6'
_cell_volume 91.37547558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.50000000 0.50000000 0.00000000 1.0
Co Co5 1 0.00000000 0.50000000 0.25000000 1.0
Co Co6 1 0.50000000 0.00000000 0.25000000 1.0
Co Co7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.283700280699328,
0.7989913358245447,
0.7376161710300528
],
[
0.32892207790341355,
2.3969740074736343,
0.7376161707026005
],
[
1.3063111793013706,
1.597982671649089,
2.9294362208663265
]
] |
[
[
3.2610893820972846,
0,
-1.4542038788062208
],
[
-0.6484670234945434,
3.195965343298179,
-1.4542038794611254
],
[
0,
0,
4.3836401
]
] |
[
30,
27,
27,
27
] |
[
1,
1,
1
] | 0.047224
| 0
| 0.076359
| 139
| 139
|
[
"Co",
"Zn"
] |
mp-1221525
|
mp-1221525
|
Mo2N
|
# generated using pymatgen
data_Mo2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27543346
_cell_length_b 5.27543346
_cell_length_c 5.27543342
_cell_angle_alpha 31.98613342
_cell_angle_beta 31.98613342
_cell_angle_gamma 31.98613625
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2N
_chemical_formula_sum 'Mo2 N1'
_cell_volume 36.60179001
_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
Mo Mo0 1 0.75695600 0.75695600 0.75695600 1
Mo Mo1 1 0.24304400 0.24304400 0.24304400 1
N N2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mo2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90698587
_cell_length_b 2.90698587
_cell_length_c 15.00400222
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2N
_chemical_formula_sum 'Mo6 N3'
_cell_volume 109.80537337
_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
Mo Mo0 1 0.66666667 0.33333333 0.09028933 1.0
Mo Mo1 1 0.00000000 0.00000000 0.24304400 1.0
Mo Mo2 1 0.33333333 0.66666667 0.42362267 1.0
Mo Mo3 1 0.66666667 0.33333333 0.57637733 1.0
Mo Mo4 1 0.00000000 0.00000000 0.75695600 1.0
Mo Mo5 1 0.33333333 0.66666667 0.90971067 1.0
N N6 1 0.00000000 0.00000000 0.00000000 1.0
N N7 1 0.66666667 0.33333333 0.33333333 1.0
N N8 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
3.0860538705725498,
1.8793826309578718,
5.059033451505834
],
[
0.9908724905006829,
0.6034335841958121,
1.818271320480799
],
[
0,
0,
0
]
] |
[
[
2.7944709928297136,
0,
0.8009356759933173
],
[
1.2824553682435196,
2.482816215153684,
0.8009356759933173
],
[
0,
0,
5.27543342
]
] |
[
42,
42,
7
] |
[
1,
1,
1
] | -0.339186
| 0
| 0.025557
| 166
| 166
|
[
"Mo",
"N"
] |
mp-1207124
|
mp-1207124
|
TaHg3F6
|
# generated using pymatgen
data_TaHg3F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30549349
_cell_length_b 5.30549349
_cell_length_c 7.70010100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999370
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaHg3F6
_chemical_formula_sum 'Ta1 Hg3 F6'
_cell_volume 187.70621554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.50000000 1
Hg Hg1 1 0.66666700 0.33333300 0.00000000 1
Hg Hg2 1 0.33333300 0.66666700 0.00000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.29237600 0.29237600 0.35041600 1
F F5 1 0.70762400 0.70762400 0.64958400 1
F F6 1 0.70762400 0.00000000 0.35041600 1
F F7 1 0.29237600 0.00000000 0.64958400 1
F F8 1 0.00000000 0.70762400 0.35041600 1
F F9 1 0.00000000 0.29237600 0.64958400 1
|
# generated using pymatgen
data_TaHg3F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30549349
_cell_length_b 5.30549349
_cell_length_c 7.70010100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaHg3F6
_chemical_formula_sum 'Ta1 Hg3 F6'
_cell_volume 187.70620330
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg1 1 0.66666667 0.33333333 0.00000000 1.0
Hg Hg2 1 0.33333333 0.66666667 0.00000000 1.0
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.29237600 0.29237600 0.35041600 1.0
F F5 1 0.70762400 0.70762400 0.64958400 1.0
F F6 1 0.70762400 0.00000000 0.35041600 1.0
F F7 1 0.29237600 0.00000000 0.64958400 1.0
F F8 1 0.00000000 0.70762400 0.35041600 1.0
F F9 1 0.00000000 0.29237600 0.64958400 1.0
|
[
[
0,
0,
3.8500505
],
[
9.87895173250309e-16,
3.0631279974070567,
7.700101000000001
],
[
2.65274699760639,
1.531563998703528,
1.11023868037762e-15
],
[
0,
0,
0
],
[
1.1015478852620588,
4.594691996110584,
5.001862407984001
],
[
-1.1015478852620582,
4.594691996110583,
2.6982385920159997
],
[
0.7755995561721658,
1.343377667054828,
5.001862407984
],
[
1.8771474414342244,
3.2513143290557562,
2.698238592016001
],
[
3.4283465537785554,
3.2513143290557562,
5.001862407984001
],
[
4.529894439040613,
1.3433776670548283,
2.698238592016001
]
] |
[
[
5.305493995212779,
0,
1.5029241300557892e-15
],
[
-2.652746997606389,
4.594691996110584,
3.24867781021281e-16
],
[
0,
0,
7.700101
]
] |
[
73,
80,
80,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.485709
| 0
| 0
| 162
| 162
|
[
"F",
"Hg",
"Ta"
] |
mp-630528
|
mp-630528
|
InS
|
# generated using pymatgen
data_InS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19883400
_cell_length_b 4.08621800
_cell_length_c 5.68130373
_cell_angle_alpha 46.39397088
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InS
_chemical_formula_sum 'In4 S4'
_cell_volume 188.25237739
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.12322000 0.89062200 0.06562300 1
In In1 1 0.37678000 0.89062200 0.56562300 1
In In2 1 0.87678000 0.10937800 0.93437700 1
In In3 1 0.62322000 0.10937800 0.43437700 1
S S4 1 0.65093400 0.99680000 0.99945300 1
S S5 1 0.15093400 0.00320000 0.50054700 1
S S6 1 0.34906600 0.00320000 0.00054700 1
S S7 1 0.84906600 0.99680000 0.49945300 1
|
# generated using pymatgen
data_InS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08621800
_cell_length_b 11.19883400
_cell_length_c 5.68130373
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.60602912
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InS
_chemical_formula_sum 'In4 S4'
_cell_volume 188.25237730
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.89062200 0.87678000 0.93437700 1.0
In In1 1 0.89062200 0.62322000 0.43437700 1.0
In In2 1 0.10937800 0.12322000 0.06562300 1.0
In In3 1 0.10937800 0.37678000 0.56562300 1.0
S S4 1 0.99680000 0.34906600 0.00054700 1.0
S S5 1 0.00320000 0.84906600 0.49945300 1.0
S S6 1 0.00320000 0.65093400 0.99945300 1.0
S S7 1 0.99680000 0.15093400 0.50054700 1.0
|
[
[
3.8964109075761955,
0.269961734712676,
1.37992032548
],
[
1.7693784064119362,
2.3268757337120816,
4.219496674520001
],
[
0.021960090095285906,
3.8438662632861362,
9.81891367452
],
[
2.1489925912595447,
1.7869522642867302,
6.97933732548
],
[
3.9031517511357543,
4.111577734083906,
7.289701810956
],
[
1.9744047453714666,
2.059164262914311,
1.6902848109560002
],
[
0.015219246535726299,
0.002250263914905349,
3.9091321890439996
],
[
1.9439662523000147,
2.0546637350845005,
9.508549189044
]
] |
[
[
4.086218,
0,
2.5020868971591493e-16
],
[
-0.1678470023285184,
4.113827997998812,
2.5210889519651316e-16
],
[
0,
0,
11.198834
]
] |
[
49,
49,
49,
49,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.715058
| 0.4393
| 0.027838
| 14
| 14
|
[
"In",
"S"
] |
mp-1008500
|
mp-1008500
|
BaO
|
# generated using pymatgen
data_BaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84935146
_cell_length_b 3.84935146
_cell_length_c 6.69504200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999077
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaO
_chemical_formula_sum 'Ba2 O2'
_cell_volume 85.91304457
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Ba Ba1 1 0.66666700 0.33333300 0.75000000 1
O O2 1 0.00000000 0.00000000 0.50000000 1
O O3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84935146
_cell_length_b 3.84935146
_cell_length_c 6.69504200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaO
_chemical_formula_sum 'Ba2 O2'
_cell_volume 85.91303645
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.25000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.75000000 1.0
O O2 1 0.00000000 0.00000000 0.50000000 1.0
O O3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.9246759985142012,
1.1112119991426523,
5.021281500000001
],
[
7.958996435877262e-17,
2.222423998285305,
1.6737604999999998
],
[
0,
0,
3.347521
],
[
0,
0,
0
]
] |
[
[
3.8493519970284025,
0,
1.0904326734951671e-15
],
[
-1.9246759985142017,
3.3336359974279572,
2.3570479721410955e-16
],
[
0,
0,
6.695042
]
] |
[
56,
56,
8,
8
] |
[
1,
1,
1
] | -2.797879
| 2.4251
| 0.025766
| 194
| 194
|
[
"Ba",
"O"
] |
mp-1218552
|
mp-1218552
|
Sr4Tl2CO9
|
# generated using pymatgen
data_Sr4Tl2CO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12987700
_cell_length_b 5.08327100
_cell_length_c 10.20340800
_cell_angle_alpha 75.57593553
_cell_angle_beta 75.44078077
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Tl2CO9
_chemical_formula_sum 'Sr4 Tl2 C1 O9'
_cell_volume 248.85111975
_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 0.61134100 0.12235000 0.77731900 1
Sr Sr1 1 0.11337100 0.63890600 0.77325800 1
Sr Sr2 1 0.38865900 0.89966800 0.22268100 1
Sr Sr3 1 0.88662900 0.41216400 0.22674200 1
Tl Tl4 1 0.25256600 0.26259100 0.49486800 1
Tl Tl5 1 0.74743400 0.75745900 0.50513200 1
C C6 1 0.00000000 0.02170200 0.00000000 1
O O7 1 0.14145100 0.15751000 0.71709700 1
O O8 1 0.85854900 0.87460800 0.28290300 1
O O9 1 0.74947600 0.25703000 0.50104800 1
O O10 1 0.25052400 0.75807800 0.49895200 1
O O11 1 0.63463500 0.64401400 0.73072900 1
O O12 1 0.36536500 0.37474300 0.26927100 1
O O13 1 0.21880000 0.89248500 0.00000000 1
O O14 1 0.78120000 0.89248500 0.00000000 1
O O15 1 0.00000000 0.27720700 0.00000000 1
|
# generated using pymatgen
data_Sr4Tl2CO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08327100
_cell_length_b 5.12987700
_cell_length_c 19.08619600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Tl2CO9
_chemical_formula_sum 'Sr8 Tl4 C2 O18'
_cell_volume 497.70223942
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01100950 0.50000000 0.11134050 1.0
Sr Sr1 1 0.52553500 0.00000000 0.11337100 1.0
Sr Sr2 1 0.51100950 0.00000000 0.38865950 1.0
Sr Sr3 1 0.02553500 0.50000000 0.38662900 1.0
Sr Sr4 1 0.51100950 0.00000000 0.61134050 1.0
Sr Sr5 1 0.02553500 0.50000000 0.61337100 1.0
Sr Sr6 1 0.01100950 0.50000000 0.88865950 1.0
Sr Sr7 1 0.52553500 0.00000000 0.88662900 1.0
Tl Tl8 1 0.01002500 0.00000000 0.25256600 1.0
Tl Tl9 1 0.51002500 0.50000000 0.24743400 1.0
Tl Tl10 1 0.51002500 0.50000000 0.75256600 1.0
Tl Tl11 1 0.01002500 0.00000000 0.74743400 1.0
C C12 1 0.02170200 0.00000000 0.00000000 1.0
C C13 1 0.52170200 0.50000000 0.50000000 1.0
O O14 1 0.01605850 0.00000000 0.14145150 1.0
O O15 1 0.51605850 0.50000000 0.35854850 1.0
O O16 1 0.00755400 0.50000000 0.24947600 1.0
O O17 1 0.50755400 0.00000000 0.25052400 1.0
O O18 1 0.50937850 0.50000000 0.13463550 1.0
O O19 1 0.00937850 0.00000000 0.36536450 1.0
O O20 1 0.89248500 0.21880000 0.00000000 1.0
O O21 1 0.89248500 0.78120000 0.00000000 1.0
O O22 1 0.27720700 0.00000000 0.00000000 1.0
O O23 1 0.51605850 0.50000000 0.64145150 1.0
O O24 1 0.01605850 0.00000000 0.85854850 1.0
O O25 1 0.50755400 0.00000000 0.74947600 1.0
O O26 1 0.00755400 0.50000000 0.75052400 1.0
O O27 1 0.00937850 0.00000000 0.63463550 1.0
O O28 1 0.50937850 0.50000000 0.86536450 1.0
O O29 1 0.39248500 0.71880000 0.50000000 1.0
O O30 1 0.39248500 0.28120000 0.50000000 1.0
O O31 1 0.77720700 0.50000000 0.50000000 1.0
|
[
[
4.300196116516532,
1.925439033134369,
6.290922840908763
],
[
1.7350242209848215,
4.392411045438013,
6.224620719077434
],
[
0.39956058255820004,
3.0286184649149988,
1.3288281565658286
],
[
3.107756612567236,
0.5616464526113544,
1.3583438699304065
],
[
3.481092951641217,
3.7028310119970316,
3.1263713293506887
],
[
1.2089752063123749,
1.2512264860523372,
4.4958716016177265
],
[
0.10683979644867507,
4.507305988394938e-19,
-0.0274796446559774
],
[
4.0209627492693425,
4.253301110892787,
5.1022401828961925
],
[
0.728516645599861,
0.7007563871565812,
2.5047219282533892
],
[
3.6489544106497784,
1.2411103006413198,
3.829435440891073
],
[
1.0167840876388354,
3.712947197408049,
3.799065180792017
],
[
1.7236909544657801,
1.8100392177748077,
6.510259997015512
],
[
2.960011713818282,
3.1440182802745613,
1.1136201646477784
],
[
4.13463180280495,
3.8701097174761667,
8.065922880842372
],
[
4.321167490505776,
1.0839477805732018,
8.791166425796108
],
[
1.364700924069112,
8.21215560496373e-18,
-0.3510068130195155
]
] |
[
[
4.923039187571425,
0,
-1.2662263688128927
],
[
-0.3316779653286406,
4.954057498049369,
-1.289551111226415
],
[
0,
0,
10.203408249702422
]
] |
[
38,
38,
38,
38,
81,
81,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.3833
| 1.3473
| 0
| 44
| 44
|
[
"C",
"O",
"Sr",
"Tl"
] |
mp-541840
|
mp-541840
|
DyC2
|
# generated using pymatgen
data_DyC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04872902
_cell_length_b 4.04872902
_cell_length_c 4.04872902
_cell_angle_alpha 126.08811594
_cell_angle_beta 126.08811594
_cell_angle_gamma 79.74336439
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyC2
_chemical_formula_sum 'Dy1 C2'
_cell_volume 41.86641865
_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
C C1 1 0.39514100 0.39514100 0.00000000 1
C C2 1 0.60485900 0.60485900 0.00000000 1
|
# generated using pymatgen
data_DyC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67062000
_cell_length_b 3.67062000
_cell_length_c 6.21465400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyC2
_chemical_formula_sum 'Dy2 C4'
_cell_volume 83.73283729
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
C C2 1 0.00000000 0.00000000 0.60485900 1.0
C C3 1 0.50000000 0.50000000 0.89514100 1.0
C C4 1 0.50000000 0.50000000 0.10485900 1.0
C C5 1 0.00000000 0.00000000 0.39514100 1.0
|
[
[
0,
0,
0
],
[
0.9584669393799436,
1.2488460056157797,
1.884678590428729
],
[
1.4671657825596771,
1.9116612705610272,
-1.163771985604352
]
] |
[
[
3.2718268102521106,
0,
-1.6639112078247604
],
[
-0.8461940883124899,
3.1605072761768067,
-1.6639112073508626
],
[
0,
0,
4.04872902
]
] |
[
66,
6,
6
] |
[
1,
1,
1
] | -0.192587
| 0
| 0.054463
| 139
| 139
|
[
"Dy",
"C"
] |
mp-1220591
|
mp-1220591
|
Pr4C2Br5
|
# generated using pymatgen
data_Pr4C2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94571900
_cell_length_b 8.31574933
_cell_length_c 9.81915836
_cell_angle_alpha 105.14600181
_cell_angle_beta 78.40926827
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4C2Br5
_chemical_formula_sum 'Pr4 C2 Br5'
_cell_volume 304.17914605
_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
Pr Pr0 1 0.00284600 0.20234000 0.99430700 1
Pr Pr1 1 0.00419100 0.79421900 0.99161800 1
Pr Pr2 1 0.66663900 0.88563500 0.66672200 1
Pr Pr3 1 0.34008400 0.10920200 0.31983200 1
C C4 1 0.46585100 0.02399500 0.06829800 1
C C5 1 0.54122900 0.97201700 0.91754200 1
Br Br6 1 0.16720100 0.61474000 0.66559800 1
Br Br7 1 0.84010100 0.37927300 0.31979700 1
Br Br8 1 0.50142400 0.49980500 0.99715200 1
Br Br9 1 0.16882900 0.16510300 0.66234100 1
Br Br10 1 0.83920400 0.82897000 0.32159200 1
|
# generated using pymatgen
data_Pr4C2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.23784752
_cell_length_b 3.94571900
_cell_length_c 8.31574933
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.46909582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4C2Br5
_chemical_formula_sum 'Pr8 C4 Br10'
_cell_volume 608.35829257
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00069350 0.00000000 0.20433400 1.0
Pr Pr1 1 0.99930650 0.00000000 0.79566600 1.0
Pr Pr2 1 0.83687333 0.50000000 0.88762900 1.0
Pr Pr3 1 0.66312667 0.00000000 0.11237100 1.0
Pr Pr4 1 0.50069350 0.50000000 0.20433400 1.0
Pr Pr5 1 0.49930650 0.50000000 0.79566600 1.0
Pr Pr6 1 0.33687333 0.00000000 0.88762900 1.0
Pr Pr7 1 0.16312667 0.50000000 0.11237100 1.0
C C8 1 0.53768900 0.00000000 0.02598900 1.0
C C9 1 0.96231100 0.50000000 0.97401100 1.0
C C10 1 0.03768900 0.50000000 0.02598900 1.0
C C11 1 0.46231100 0.00000000 0.97401100 1.0
Br Br12 1 0.83633900 0.00000000 0.61673400 1.0
Br Br13 1 0.66366100 0.50000000 0.38326600 1.0
Br Br14 1 0.00000000 0.50000000 0.50000000 1.0
Br Br15 1 0.83471050 0.00000000 0.16709700 1.0
Br Br16 1 0.66528950 0.50000000 0.83290300 1.0
Br Br17 1 0.33633900 0.50000000 0.61673400 1.0
Br Br18 1 0.16366100 0.00000000 0.38326600 1.0
Br Br19 1 0.50000000 0.00000000 0.50000000 1.0
Br Br20 1 0.33471050 0.50000000 0.16709700 1.0
Br Br21 1 0.16528950 0.00000000 0.83290300 1.0
|
[
[
3.7640834634778058,
1.6216553032370673,
8.533112045633452
],
[
3.4951282909503445,
6.365273565689632,
7.221777246644168
],
[
0.8937516518421872,
7.097927718109913,
4.357597640550154
],
[
2.502081053823441,
0.8752001701299505,
2.380051424522609
],
[
2.0539302433568474,
0.19230809034878635,
0.19503605151573333
],
[
1.3401058866337572,
7.790236843365545,
6.533853583096935
],
[
2.9450343393764915,
4.926837902105143,
4.539725371703194
],
[
0.4490306568116159,
3.0396860325424147,
2.1893148239806544
],
[
1.7043952567978726,
4.005690564566583,
8.309992318365977
],
[
3.1391105050649832,
1.3232191140177398,
5.485978109914734
],
[
0.25210225029916333,
6.643785691037024,
1.2291556282604144
]
] |
[
[
3.8652570443868357,
0,
-0.7927713464669
],
[
-0.44563207523802073,
8.01450678678001,
-2.1727355885085595
],
[
0,
0,
9.819158158451849
]
] |
[
59,
59,
59,
59,
6,
6,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.610416
| 0
| 0
| 12
| 12
|
[
"Br",
"C",
"Pr"
] |
mp-626755
|
mp-626755
|
SrH4O3
|
# generated using pymatgen
data_SrH4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80325900
_cell_length_b 5.78690440
_cell_length_c 7.18975231
_cell_angle_alpha 82.98054303
_cell_angle_beta 89.02859318
_cell_angle_gamma 82.06588739
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH4O3
_chemical_formula_sum 'Sr2 H8 O6'
_cell_volume 155.55049013
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05082200 0.62065500 0.27758100 1
Sr Sr1 1 0.03869900 0.37049200 0.76459600 1
H H2 1 0.76822900 0.11472900 0.17321100 1
H H3 1 0.18943100 0.11069600 0.17985200 1
H H4 1 0.18381700 0.84271500 0.63694300 1
H H5 1 0.70768400 0.91550800 0.70382100 1
H H6 1 0.51631900 0.93586100 0.39047400 1
H H7 1 0.61483800 0.23990800 0.46233300 1
H H8 1 0.48662900 0.85411200 0.88498200 1
H H9 1 0.58722500 0.44617500 0.04101000 1
O O10 1 0.95971900 0.21675000 0.13066000 1
O O11 1 0.97328800 0.78794900 0.59000600 1
O O12 1 0.50020600 0.93054100 0.25578700 1
O O13 1 0.51931800 0.99634400 0.79491500 1
O O14 1 0.56267600 0.40077300 0.49354800 1
O O15 1 0.42401300 0.56519200 0.96550200 1
|
# generated using pymatgen
data_SrH4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80325900
_cell_length_b 5.78690440
_cell_length_c 7.18975231
_cell_angle_alpha 82.98054303
_cell_angle_beta 89.02859318
_cell_angle_gamma 82.06588739
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH4O3
_chemical_formula_sum 'Sr2 H8 O6'
_cell_volume 155.55049021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05082200 0.62065500 0.27758100 1.0
Sr Sr1 1 0.03869900 0.37049200 0.76459600 1.0
H H2 1 0.76822900 0.11472900 0.17321100 1.0
H H3 1 0.18943100 0.11069600 0.17985200 1.0
H H4 1 0.18381700 0.84271500 0.63694300 1.0
H H5 1 0.70768400 0.91550800 0.70382100 1.0
H H6 1 0.51631900 0.93586100 0.39047400 1.0
H H7 1 0.61483800 0.23990800 0.46233300 1.0
H H8 1 0.48662900 0.85411200 0.88498200 1.0
H H9 1 0.58722500 0.44617500 0.04101000 1.0
O O10 1 0.95971900 0.21675000 0.13066000 1.0
O O11 1 0.97328800 0.78794900 0.59000600 1.0
O O12 1 0.50020600 0.93054100 0.25578700 1.0
O O13 1 0.51931800 0.99634400 0.79491500 1.0
O O14 1 0.56267600 0.40077300 0.49354800 1.0
O O15 1 0.42401300 0.56519200 0.96550200 1.0
|
[
[
0.68166398128351,
3.5311342806649577,
2.437940729656848
],
[
0.43870676134176434,
2.107865081103224,
5.761761828551842
],
[
3.0116358760650477,
0.6527354244893055,
1.376014262958817
],
[
0.8074599195756716,
0.6297902060444018,
1.383589369810909
],
[
1.3621479906911658,
4.794515190130701,
5.187279894017746
],
[
3.411545406062585,
5.208661306237788,
5.753373175619908
],
[
2.6998554228569067,
5.324456999520488,
3.5025405424770963
],
[
2.5268392118398357,
1.3649247375849205,
3.5333656162873286
],
[
2.522623403481267,
4.859356909599228,
6.998203592647134
],
[
2.584149445125164,
2.5384534687961713,
0.6482485092082607
],
[
3.8200990955995535,
1.2331703689394746,
1.154578979093916
],
[
4.321182979475558,
4.482931298894995,
4.86198790633961
],
[
2.63439593190711,
5.294189565320912,
2.5293731476492214
],
[
2.7588547180371394,
5.668567003786076,
6.4533379058487945
],
[
2.4550691581210797,
2.280144813245583,
3.868193616900962
],
[
2.057157374185798,
3.2155849003997212,
7.368761800150419
]
] |
[
[
3.8027123963410197,
0,
0.06447830484232539
],
[
0.7869146818710343,
5.689367330747288,
0.7071967152218886
],
[
0,
0,
7.18975231
]
] |
[
38,
38,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.76668
| 4.472
| 0.036541
| 1
| 1
|
[
"H",
"O",
"Sr"
] |
mp-3061
|
mp-3061
|
TbNiC2
|
# generated using pymatgen
data_TbNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76355959
_cell_length_b 3.76355959
_cell_length_c 3.62559600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.16912968
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNiC2
_chemical_formula_sum 'Tb1 Ni1 C2'
_cell_volume 49.32294371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.99989100 0.00010900 0.00000000 1
Ni Ni1 1 0.38836600 0.61163400 0.50000000 1
C C2 1 0.85167600 0.45193400 0.50000000 1
C C3 1 0.54806600 0.14832400 0.50000000 1
|
# generated using pymatgen
data_TbNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52105600
_cell_length_b 6.01810400
_cell_length_c 3.62559600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNiC2
_chemical_formula_sum 'Tb2 Ni2 C4'
_cell_volume 98.64588749
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.49989100 0.00000000 1.0
Tb Tb1 1 0.00000000 0.99989100 0.00000000 1.0
Ni Ni2 1 0.50000000 0.88836600 0.50000000 1.0
Ni Ni3 1 0.00000000 0.38836600 0.50000000 1.0
C C4 1 0.65180500 0.19987100 0.50000000 1.0
C C5 1 0.34819500 0.19987100 0.50000000 1.0
C C6 1 0.15180500 0.69987100 0.50000000 1.0
C C7 1 0.84819500 0.69987100 0.50000000 1.0
|
[
[
3.625596,
0.0003940009607513401,
3.763035124309234
],
[
1.8127979999999997,
2.2108659048457353,
0.8206141926978877
],
[
1.812798,
1.6336002770293223,
2.731682930967507
],
[
1.812798,
0.536144940389741,
1.9072277480437139
]
] |
[
[
3.625596,
0,
2.2200372682007236e-16
],
[
-2.2133578690142687e-16,
3.6146877133150466,
-1.0480522518892876
],
[
0,
0,
3.76355959
]
] |
[
65,
28,
6,
6
] |
[
1,
1,
1
] | -0.331422
| 0
| 0
| 38
| 38
|
[
"C",
"Ni",
"Tb"
] |
mp-1648
|
mp-1648
|
Al12Re
|
# generated using pymatgen
data_Al12Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52699445
_cell_length_b 6.52699445
_cell_length_c 6.52699445
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al12Re
_chemical_formula_sum 'Al12 Re1'
_cell_volume 214.05128460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.69174500 0.87971800 0.18797300 1
Al Al1 1 0.81202700 0.30825500 0.12028200 1
Al Al2 1 0.50377100 0.81202700 0.69174500 1
Al Al3 1 0.81202700 0.69174500 0.50377100 1
Al Al4 1 0.49622900 0.18797300 0.30825500 1
Al Al5 1 0.18797300 0.69174500 0.87971800 1
Al Al6 1 0.87971800 0.18797300 0.69174500 1
Al Al7 1 0.12028200 0.81202700 0.30825500 1
Al Al8 1 0.18797300 0.30825500 0.49622900 1
Al Al9 1 0.69174500 0.50377100 0.81202700 1
Al Al10 1 0.30825500 0.49622900 0.18797300 1
Al Al11 1 0.30825500 0.12028200 0.81202700 1
Re Re12 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Al12Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53672401
_cell_length_b 7.53672401
_cell_length_c 7.53672401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al12Re
_chemical_formula_sum 'Al24 Re2'
_cell_volume 428.10257020
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.69174500 0.18797300 1.0
Al Al1 1 0.31202700 0.50000000 0.80825500 1.0
Al Al2 1 0.19174500 0.31202700 0.50000000 1.0
Al Al3 1 0.31202700 0.50000000 0.19174500 1.0
Al Al4 1 0.30825500 0.18797300 0.00000000 1.0
Al Al5 1 0.18797300 0.00000000 0.69174500 1.0
Al Al6 1 0.69174500 0.18797300 0.00000000 1.0
Al Al7 1 0.80825500 0.31202700 0.50000000 1.0
Al Al8 1 0.18797300 0.00000000 0.30825500 1.0
Al Al9 1 0.50000000 0.19174500 0.31202700 1.0
Al Al10 1 0.00000000 0.30825500 0.18797300 1.0
Al Al11 1 0.50000000 0.80825500 0.31202700 1.0
Al Al12 1 0.50000000 0.19174500 0.68797300 1.0
Al Al13 1 0.81202700 0.00000000 0.30825500 1.0
Al Al14 1 0.69174500 0.81202700 0.00000000 1.0
Al Al15 1 0.81202700 0.00000000 0.69174500 1.0
Al Al16 1 0.80825500 0.68797300 0.50000000 1.0
Al Al17 1 0.68797300 0.50000000 0.19174500 1.0
Al Al18 1 0.19174500 0.68797300 0.50000000 1.0
Al Al19 1 0.30825500 0.81202700 0.00000000 1.0
Al Al20 1 0.68797300 0.50000000 0.80825500 1.0
Al Al21 1 0.00000000 0.69174500 0.81202700 1.0
Al Al22 1 0.50000000 0.80825500 0.68797300 1.0
Al Al23 1 0.00000000 0.30825500 0.81202700 1.0
Re Re24 1 0.00000000 0.00000000 0.00000000 1.0
Re Re25 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.86857932058215,
3.686494943685741,
0.01641321492727114
],
[
4.835163304076211,
1.00175861632457,
2.192078031285666
],
[
1.5268214498560442,
0.641015092001255,
4.36773632147648
],
[
2.475280369640549,
1.0017639455932226,
0.5233888062334049
],
[
1.5500332416487568,
4.6882535600103115,
-2.192071505292126
],
[
-1.75830861257141,
4.327510035686996,
-0.01641321510131072
],
[
0.3700902360035799,
2.644532324650396,
-0.5233866310146144
],
[
2.7067644555012205,
2.6847363273611715,
2.6990514471989693
],
[
0.6015743218642521,
4.3275047064183445,
1.65227600995095
],
[
-0.9716645578678341,
3.6864896144170887,
3.8279451781938625
],
[
4.048519249372636,
1.6427790375944773,
-1.6522803620095072
],
[
0.20827537092265155,
1.6427737083258245,
2.159251601257085
],
[
0,
0,
0
]
] |
[
[
6.153709383009605,
0,
-2.1756648176312887
],
[
-3.076854691504803,
5.329268652011566,
-2.175664816184356
],
[
0,
0,
6.52699445
]
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
75
] |
[
1,
1,
1
] | -0.1434
| 0
| 0
| 204
| 204
|
[
"Al",
"Re"
] |
mp-1183095
|
mp-1183095
|
Ac3La
|
# generated using pymatgen
data_Ac3La
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75921328
_cell_length_b 6.75921328
_cell_length_c 6.75921328
_cell_angle_alpha 131.06490298
_cell_angle_beta 131.06490298
_cell_angle_gamma 71.70998211
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3La
_chemical_formula_sum 'Ac3 La1'
_cell_volume 171.74185515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.75000000 0.25000000 0.50000000 1
Ac Ac1 1 0.25000000 0.75000000 0.50000000 1
Ac Ac2 1 0.50000000 0.50000000 0.00000000 1
La La3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ac3La
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59903200
_cell_length_b 5.59903200
_cell_length_c 10.95671200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3La
_chemical_formula_sum 'Ac6 La2'
_cell_volume 343.48371070
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.50000000 0.00000000 0.75000000 1.0
Ac Ac1 1 0.00000000 0.50000000 0.75000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.00000000 1.0
Ac Ac3 1 0.00000000 0.50000000 0.25000000 1.0
Ac Ac4 1 0.50000000 0.00000000 0.25000000 1.0
Ac Ac5 1 0.00000000 0.00000000 0.50000000 1.0
La La6 1 0.00000000 0.00000000 0.00000000 1.0
La La7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.5583521676281284,
1.2464421755928412,
1.060611953878182
],
[
0.4826234256150099,
3.739326526778524,
1.0606119536327068
],
[
2.0204877966215693,
2.4928843511856824,
-2.3189946862445554
],
[
0,
0,
0
]
] |
[
[
5.096216538634688,
0,
-2.31899468599908
],
[
-1.0552409453915494,
4.985768702371366,
-2.318994686490031
],
[
0,
0,
6.75921328
]
] |
[
89,
89,
89,
57
] |
[
1,
1,
1
] | 0.038066
| 0
| 0.038066
| 139
| 139
|
[
"Ac",
"La"
] |
mp-22752
|
mp-22752
|
FeSn2
|
# generated using pymatgen
data_FeSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38041415
_cell_length_b 5.38041415
_cell_length_c 5.38041415
_cell_angle_alpha 104.20439347
_cell_angle_beta 104.20439347
_cell_angle_gamma 120.61299039
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSn2
_chemical_formula_sum 'Fe2 Sn4'
_cell_volume 116.44625838
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.25000000 0.25000000 0.00000000 1
Fe Fe1 1 0.75000000 0.75000000 0.00000000 1
Sn Sn2 1 0.16141400 0.66141400 0.82282800 1
Sn Sn3 1 0.83858600 0.33858600 0.17717200 1
Sn Sn4 1 0.33858600 0.16141400 0.50000000 1
Sn Sn5 1 0.66141400 0.83858600 0.50000000 1
|
# generated using pymatgen
data_FeSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60989201
_cell_length_b 6.60989201
_cell_length_c 5.33048600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSn2
_chemical_formula_sum 'Fe4 Sn8'
_cell_volume 232.89251739
_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
Fe Fe0 1 0.00000000 0.00000000 0.75000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.25000000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.25000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.75000000 1.0
Sn Sn4 1 0.16141400 0.66141400 0.50000000 1.0
Sn Sn5 1 0.83858600 0.33858600 0.50000000 1.0
Sn Sn6 1 0.16141400 0.33858600 0.00000000 1.0
Sn Sn7 1 0.83858600 0.66141400 0.00000000 1.0
Sn Sn8 1 0.66141400 0.16141400 0.00000000 1.0
Sn Sn9 1 0.33858600 0.83858600 0.00000000 1.0
Sn Sn10 1 0.66141400 0.83858600 0.50000000 1.0
Sn Sn11 1 0.33858600 0.16141400 0.50000000 1.0
|
[
[
3.472895622184149,
4.673899460398812,
7.360797090190324
],
[
5.7881593700672065,
4.673899460398812,
8.681052383513848
],
[
5.788159370003501,
3.8458153452010335,
5.99084530847752
],
[
1.1576318740052332,
0.828084115197778,
3.3503347216980903
],
[
4.220327587205959,
2.336949730199406,
3.359857051704651
],
[
2.725463656802776,
2.3369497301994056,
5.981322978470958
]
] |
[
[
4.630527495766114,
0,
2.6405105866470477
],
[
2.31526374824262,
4.673899460398812,
1.3202552935285619
],
[
0,
0,
5.38041415
]
] |
[
26,
26,
50,
50,
50,
50
] |
[
1,
1,
1
] | 0.012176
| 0
| 0.013997
| 140
| 140
|
[
"Fe",
"Sn"
] |
mp-755502
|
mp-755502
|
Mn3OF5
|
# generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86754200
_cell_length_b 5.79934427
_cell_length_c 8.20355659
_cell_angle_alpha 87.01732022
_cell_angle_beta 89.00003356
_cell_angle_gamma 87.08104485
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 230.93532676
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46955600 0.34518100 0.68741300 1
Mn Mn1 1 0.53044400 0.65481900 0.31258700 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.99683100 0.16624000 0.33658600 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Mn Mn5 1 0.00316900 0.83376000 0.66341400 1
O O6 1 0.70668500 0.71584500 0.08483400 1
O O7 1 0.29331500 0.28415500 0.91516600 1
F F8 1 0.79341600 0.21437300 0.10469600 1
F F9 1 0.80261600 0.86524300 0.43340500 1
F F10 1 0.81447400 0.52838400 0.76789800 1
F F11 1 0.69004600 0.03037500 0.77541400 1
F F12 1 0.68729000 0.36076100 0.45021400 1
F F13 1 0.30995400 0.96962500 0.22458600 1
F F14 1 0.31271000 0.63923900 0.54978600 1
F F15 1 0.18552600 0.47161600 0.23210200 1
F F16 1 0.20658400 0.78562700 0.89530400 1
F F17 1 0.19738400 0.13475700 0.56659500 1
|
# generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86754200
_cell_length_b 5.79934427
_cell_length_c 8.20355659
_cell_angle_alpha 87.01732022
_cell_angle_beta 89.00003356
_cell_angle_gamma 87.08104485
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 230.93532666
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46955600 0.34518100 0.68741300 1.0
Mn Mn1 1 0.53044400 0.65481900 0.31258700 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.99683100 0.16624000 0.33658600 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.00316900 0.83376000 0.66341400 1.0
O O6 1 0.70668500 0.71584500 0.08483400 1.0
O O7 1 0.29331500 0.28415500 0.91516600 1.0
F F8 1 0.79341600 0.21437300 0.10469600 1.0
F F9 1 0.80261600 0.86524300 0.43340500 1.0
F F10 1 0.81447400 0.52838400 0.76789800 1.0
F F11 1 0.69004600 0.03037500 0.77541400 1.0
F F12 1 0.68729000 0.36076100 0.45021400 1.0
F F13 1 0.30995400 0.96962500 0.22458600 1.0
F F14 1 0.31271000 0.63923900 0.54978600 1.0
F F15 1 0.18552600 0.47161600 0.23210200 1.0
F F16 1 0.20658400 0.78562700 0.89530400 1.0
F F17 1 0.19738400 0.13475700 0.56659500 1.0
|
[
[
2.3853724282950135,
1.9966020624570506,
5.783282069062084
],
[
2.771528129066024,
3.787615673910393,
2.8069854963195016
],
[
2.43340034976713,
0,
0.04247373534561794
],
[
4.89960400848256,
0.9615683564937237,
2.896045735578079
],
[
0.14504992891338855,
2.8921088681837217,
0.1508817523451746
],
[
0.25729654887847775,
4.822649379873719,
5.694221829803506
],
[
3.646961585076378,
4.140603345489953,
0.9719875190965591
],
[
1.5099389722846595,
1.6436143908774907,
7.618280046285026
],
[
3.923587120643574,
1.239980108798298,
0.9909681909435818
],
[
4.157178981543003,
5.0047539068677755,
3.8847414031140586
],
[
4.117166756230411,
3.056288104412775,
6.528129212253899
],
[
3.3671281386923066,
0.17569561374216108,
6.428936358493834
],
[
3.449560167592347,
2.0867201747896553,
3.8606040774572343
],
[
1.789772418668731,
5.608522122625282,
2.161331206887751
],
[
1.7073403897686896,
3.697497561577788,
4.72966348792435
],
[
1.0397338011306265,
2.727929631954668,
2.062138353127686
],
[
1.233313436717463,
4.544237627569145,
7.599299374438003
],
[
0.9997215758180334,
0.7794638294996675,
4.7055261622675255
]
] |
[
[
4.86680069953426,
0,
0.08494747069123589
],
[
0.2900998578267771,
5.784217736367443,
0.3017635046903492
],
[
0,
0,
8.20355659
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.726242
| 0.3708
| 0.048334
| 2
| 2
|
[
"F",
"Mn",
"O"
] |
mp-26182
|
mp-26182
|
FeP2O7
|
# generated using pymatgen
data_FeP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23609252
_cell_length_b 5.23609252
_cell_length_c 4.60804508
_cell_angle_alpha 81.79712822
_cell_angle_beta 81.79712822
_cell_angle_gamma 100.52040145
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeP2O7
_chemical_formula_sum 'Fe1 P2 O7'
_cell_volume 121.08052784
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.88951000 0.11049000 0.00000000 1
P P1 1 0.73264300 0.66271100 0.58849700 1
P P2 1 0.33728900 0.26735700 0.41150300 1
O O3 1 0.45310500 0.54689500 0.50000000 1
O O4 1 0.15020300 0.32965100 0.19694600 1
O O5 1 0.56581900 0.15875600 0.26568700 1
O O6 1 0.67034900 0.84979700 0.80305400 1
O O7 1 0.84124400 0.43418100 0.73431300 1
O O8 1 0.91545400 0.80235100 0.29756200 1
O O9 1 0.19764900 0.08454600 0.70243800 1
|
# generated using pymatgen
data_FeP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69488999
_cell_length_b 8.05264599
_cell_length_c 4.60804508
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.89579575
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeP2O7
_chemical_formula_sum 'Fe2 P4 O14'
_cell_volume 242.16105525
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.61049000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.11049000 0.00000000 1.0
P P2 1 0.30232300 0.96503400 0.58849700 1.0
P P3 1 0.69767700 0.96503400 0.41150300 1.0
P P4 1 0.80232300 0.46503400 0.58849700 1.0
P P5 1 0.19767700 0.46503400 0.41150300 1.0
O O6 1 0.50000000 0.04689500 0.50000000 1.0
O O7 1 0.76007300 0.08972400 0.19694600 1.0
O O8 1 0.63771250 0.79646850 0.26568700 1.0
O O9 1 0.23992700 0.08972400 0.80305400 1.0
O O10 1 0.36228750 0.79646850 0.73431300 1.0
O O11 1 0.14109750 0.94344850 0.29756200 1.0
O O12 1 0.85890250 0.94344850 0.70243800 1.0
O O13 1 0.00000000 0.54689500 0.50000000 1.0
O O14 1 0.26007300 0.58972400 0.19694600 1.0
O O15 1 0.13771250 0.29646850 0.26568700 1.0
O O16 1 0.73992700 0.58972400 0.80305400 1.0
O O17 1 0.86228750 0.29646850 0.73431300 1.0
O O18 1 0.64109750 0.44344850 0.29756200 1.0
O O19 1 0.35890250 0.44344850 0.70243800 1.0
|
[
[
4.46227539612008,
0.5601951759533967,
3.894455167447551
],
[
1.2852777829096036,
3.3600100031790348,
2.9320609444339123
],
[
2.4454291384084668,
1.355526306972326,
1.1235550743055795
],
[
1.7922830184122114,
2.7728114829670822,
1.5209142404641502
],
[
3.3683976522029404,
1.6713630188090616,
-0.0566643991302042
],
[
3.2074204073647103,
0.8049085469604259,
2.3281161559755854
],
[
0.139708679243116,
4.308554438769741,
2.5680876021249897
],
[
0.824215054590708,
2.201340408096857,
3.8150580798014753
],
[
2.487558477598103,
4.0679985484784495,
3.564494706365573
],
[
1.2816835710973216,
0.4286565421862239,
0.7584416590276788
]
] |
[
[
4.560900543184635,
0,
-0.6574691585848783
],
[
-0.8926160472853221,
5.070098433825656,
-0.9560352197734674
],
[
0,
0,
5.23609252
]
] |
[
26,
15,
15,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.232074
| 0
| 0.07985
| 5
| 5
|
[
"Fe",
"O",
"P"
] |
mp-9610
|
mp-9610
|
Li2CN2
|
# generated using pymatgen
data_Li2CN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10545298
_cell_length_b 5.10545298
_cell_length_c 5.10545298
_cell_angle_alpha 137.28417582
_cell_angle_beta 137.28417582
_cell_angle_gamma 62.00110460
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CN2
_chemical_formula_sum 'Li2 C1 N2'
_cell_volume 60.51855134
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.50000000 1
Li Li1 1 0.75000000 0.25000000 0.50000000 1
C C2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.14140500 0.14140500 0.00000000 1
N N4 1 0.85859500 0.85859500 0.00000000 1
|
# generated using pymatgen
data_Li2CN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71873800
_cell_length_b 3.71873800
_cell_length_c 8.75240401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CN2
_chemical_formula_sum 'Li4 C2 N4'
_cell_volume 121.03710287
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.75000000 1.0
Li Li1 1 0.50000000 0.00000000 0.75000000 1.0
Li Li2 1 0.50000000 0.00000000 0.25000000 1.0
Li Li3 1 0.00000000 0.50000000 0.25000000 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
C C5 1 0.50000000 0.50000000 0.50000000 1.0
N N6 1 0.00000000 0.00000000 0.85859500 1.0
N N7 1 0.50000000 0.50000000 0.64140500 1.0
N N8 1 0.50000000 0.50000000 0.35859500 1.0
N N9 1 0.00000000 0.00000000 0.14140500 1.0
|
[
[
0.4686283192598095,
2.5669612926204706,
1.1983890412871798
],
[
2.4651083981933244,
0.8556537642068234,
1.1983890411470866
],
[
0,
0,
0
],
[
0.4148450405314605,
0.48397488211066353,
1.0608529833835174
],
[
2.5188916769216734,
2.9386401747166304,
1.3359250990507492
]
] |
[
[
3.463348437660082,
0,
-1.3543374489229603
],
[
-0.5296117202069482,
3.422615056827294,
-1.354337448642773
],
[
0,
0,
5.10545298
]
] |
[
3,
3,
6,
7,
7
] |
[
1,
1,
1
] | -0.839318
| 3.7947
| 0
| 139
| 139
|
[
"Li",
"C",
"N"
] |
mp-765500
|
mp-765500
|
V2OF7
|
# generated using pymatgen
data_V2OF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97817498
_cell_length_b 5.98458529
_cell_length_c 5.99913678
_cell_angle_alpha 117.35821272
_cell_angle_beta 64.12694002
_cell_angle_gamma 84.21856580
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2OF7
_chemical_formula_sum 'V2 O1 F7'
_cell_volume 158.86078631
_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 0.96097500 0.03313300 0.57201000 1
V V1 1 0.47749200 0.98632200 0.00860900 1
O O2 1 0.78599000 0.22046600 0.93496600 1
F F3 1 0.73740500 0.81322600 0.57534000 1
F F4 1 0.28488600 0.77276700 0.98667700 1
F F5 1 0.22790700 0.18229200 0.45441800 1
F F6 1 0.29178000 0.24666500 0.02301100 1
F F7 1 0.72339700 0.81461300 0.02299300 1
F F8 1 0.79187400 0.18259200 0.46560800 1
F F9 1 0.21725600 0.75736700 0.46461500 1
|
# generated using pymatgen
data_V2OF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87478063
_cell_length_b 8.02159230
_cell_length_c 6.22951864
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.23940406
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2OF7
_chemical_formula_sum 'V4 O2 F14'
_cell_volume 317.72183107
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53870600 0.50000000 0.57201000 1.0
V V1 1 0.02215250 0.50000000 0.00860900 1.0
V V2 1 0.03870600 0.00000000 0.57201000 1.0
V V3 1 0.52215250 0.00000000 0.00860900 1.0
O O4 1 0.71401000 0.50000000 0.93496600 1.0
O O5 1 0.21401000 0.00000000 0.93496600 1.0
F F6 1 0.26210950 0.00000000 0.57534000 1.0
F F7 1 0.71426700 0.00000000 0.98667700 1.0
F F8 1 0.77186450 0.00000000 0.45441800 1.0
F F9 1 0.49203800 0.21618200 0.02301100 1.0
F F10 1 0.99203800 0.28381800 0.02301100 1.0
F F11 1 0.49532600 0.71280000 0.46560800 1.0
F F12 1 0.49532600 0.28720000 0.46560800 1.0
F F13 1 0.76210950 0.50000000 0.57534000 1.0
F F14 1 0.21426700 0.50000000 0.98667700 1.0
F F15 1 0.27186450 0.50000000 0.45441800 1.0
F F16 1 0.99203800 0.71618200 0.02301100 1.0
F F17 1 0.49203800 0.78381800 0.02301100 1.0
F F18 1 0.99532600 0.21280000 0.46560800 1.0
F F19 1 0.99532600 0.78720000 0.46560800 1.0
|
[
[
3.231569147025992,
4.759900771123273,
-2.598477440635785
],
[
2.5409926107418705,
0.06733699955363454,
4.664215955596853
],
[
2.6657228228451384,
3.837657596874037,
-3.8041995799320953
],
[
3.592190483092276,
0.9194912088485573,
0.11021782308774318
],
[
1.0770436125086955,
1.118671473868334,
-1.288212278692785
],
[
-0.41266777442548613,
4.025588772554724,
0.4295846439396261
],
[
0.05989531129321382,
3.7086795261542185,
3.028066136711525
],
[
3.519621620546247,
0.9126629870046552,
3.4641809452817176
],
[
2.62147860848111,
4.02411186804631,
-1.1079687922411796
],
[
0.6824065057461495,
1.1944859053002672,
1.9777852121633073
]
] |
[
[
5.37894101464523,
0,
-2.6087486756039495
],
[
-2.0038523339018774,
4.923015028047573,
-2.750229072426177
],
[
0,
0,
5.99913678
]
] |
[
23,
23,
8,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.790283
| 2.4732
| 0.070503
| 8
| 8
|
[
"F",
"O",
"V"
] |
mp-12029
|
mp-12029
|
Li2CuP
|
# generated using pymatgen
data_Li2CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02714486
_cell_length_b 4.02714486
_cell_length_c 7.71611000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001410
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuP
_chemical_formula_sum 'Li4 Cu2 P2'
_cell_volume 108.37359587
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.91574000 1
Li Li1 1 0.33333300 0.66666700 0.41574000 1
Li Li2 1 0.66666700 0.33333300 0.58426000 1
Li Li3 1 0.33333300 0.66666700 0.08426000 1
Cu Cu4 1 0.00000000 0.00000000 0.75000000 1
Cu Cu5 1 0.00000000 0.00000000 0.25000000 1
P P6 1 0.66666700 0.33333300 0.25000000 1
P P7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Li2CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02714486
_cell_length_b 4.02714486
_cell_length_c 7.71611000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuP
_chemical_formula_sum 'Li4 Cu2 P2'
_cell_volume 108.37361135
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.91574000 1.0
Li Li1 1 0.33333333 0.66666667 0.41574000 1.0
Li Li2 1 0.66666667 0.33333333 0.58426000 1.0
Li Li3 1 0.33333333 0.66666667 0.08426000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.75000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.25000000 1.0
P P6 1 0.66666667 0.33333333 0.25000000 1.0
P P7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
-3.680652818283766e-16,
2.325073334160902,
0.6501594286000005
],
[
2.0135720008645586,
1.1625366670804511,
4.5082144286000005
],
[
-3.680652818283766e-16,
2.325073334160902,
3.2078955714000013
],
[
2.0135720008645586,
1.1625366670804511,
7.0659505714
],
[
0,
0,
1.9290275000000008
],
[
0,
0,
5.7870824999999995
],
[
-3.680652818283766e-16,
2.325073334160902,
5.7870825
],
[
2.0135720008645586,
1.1625366670804511,
1.9290275000000008
]
] |
[
[
4.027144001729117,
0,
1.1407970494113027e-15
],
[
-2.01357200086456,
3.4876100012413533,
2.465915031250858e-16
],
[
0,
0,
7.71611
]
] |
[
3,
3,
3,
3,
29,
29,
15,
15
] |
[
1,
1,
1
] | -0.564286
| 0
| 0
| 194
| 194
|
[
"Li",
"Cu",
"P"
] |
mp-1039350
|
mp-1039350
|
CaMg
|
# generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46240035
_cell_length_b 6.46240035
_cell_length_c 5.99370940
_cell_angle_alpha 72.20734428
_cell_angle_beta 72.20734428
_cell_angle_gamma 32.01060796
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg
_chemical_formula_sum 'Ca2 Mg2'
_cell_volume 125.80201852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.89638600 0.89638600 0.81766400 1
Ca Ca1 1 0.10361400 0.10361400 0.18233600 1
Mg Mg2 1 0.64826100 0.64826100 0.65455700 1
Mg Mg3 1 0.35173900 0.35173900 0.34544300 1
|
# generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.42378599
_cell_length_b 3.56370800
_cell_length_c 5.99370940
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.53573914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg
_chemical_formula_sum 'Ca4 Mg4'
_cell_volume 251.60403696
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.39638600 0.50000000 0.18233600 1.0
Ca Ca1 1 0.10361400 0.00000000 0.81766400 1.0
Ca Ca2 1 0.89638600 0.00000000 0.18233600 1.0
Ca Ca3 1 0.60361400 0.50000000 0.81766400 1.0
Mg Mg4 1 0.14826100 0.50000000 0.34544300 1.0
Mg Mg5 1 0.35173900 0.00000000 0.65455700 1.0
Mg Mg6 1 0.64826100 0.00000000 0.34544300 1.0
Mg Mg7 1 0.85173900 0.50000000 0.65455700 1.0
|
[
[
-0.0746336107940829,
4.646611987617906,
-0.2601874252708378
],
[
2.9748360302015717,
1.0361770157109749,
3.9084623091389616
],
[
0.8610250386180952,
3.7197093216519437,
3.001702389957617
],
[
2.0391773807893934,
1.963079681676939,
0.6465724939105076
]
] |
[
[
3.425565047064614,
0,
-0.9826081648884769
],
[
-0.5253626276571255,
5.682789003328882,
-1.8315173012433983
],
[
0,
0,
6.46240035
]
] |
[
20,
20,
12,
12
] |
[
1,
1,
1
] | -0.054232
| 0
| 0.025329
| 12
| 12
|
[
"Ca",
"Mg"
] |
mp-1222504
|
mp-1222504
|
Mn12Ge4N3
|
# generated using pymatgen
data_Mn12Ge4N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22940800
_cell_length_b 5.22940800
_cell_length_c 7.66043200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn12Ge4N3
_chemical_formula_sum 'Mn12 Ge4 N3'
_cell_volume 209.48759729
_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 0.31084300 0.18908800 0.50000000 1
Mn Mn1 1 0.74810800 0.73671300 0.00000000 1
Mn Mn2 1 0.68915700 0.81091200 0.50000000 1
Mn Mn3 1 0.25189200 0.26328700 0.00000000 1
Mn Mn4 1 0.18908800 0.68915700 0.50000000 1
Mn Mn5 1 0.73671300 0.25189200 0.00000000 1
Mn Mn6 1 0.81091200 0.31084300 0.50000000 1
Mn Mn7 1 0.26328700 0.74810800 0.00000000 1
Mn Mn8 1 0.50000000 0.50000000 0.24815000 1
Mn Mn9 1 0.00000000 0.00000000 0.75145800 1
Mn Mn10 1 0.00000000 0.00000000 0.24854200 1
Mn Mn11 1 0.50000000 0.50000000 0.75185000 1
Ge Ge12 1 0.00000000 0.50000000 0.23409000 1
Ge Ge13 1 0.50000000 0.00000000 0.76591000 1
Ge Ge14 1 0.50000000 0.00000000 0.23409000 1
Ge Ge15 1 0.00000000 0.50000000 0.76591000 1
N N16 1 0.00000000 0.00000000 0.50000000 1
N N17 1 0.00000000 0.00000000 0.00000000 1
N N18 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Mn12Ge4N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22940800
_cell_length_b 5.22940800
_cell_length_c 7.66043200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn12Ge4N3
_chemical_formula_sum 'Mn12 Ge4 N3'
_cell_volume 209.48759729
_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 0.31084300 0.18908800 0.50000000 1.0
Mn Mn1 1 0.74810800 0.73671300 0.00000000 1.0
Mn Mn2 1 0.68915700 0.81091200 0.50000000 1.0
Mn Mn3 1 0.25189200 0.26328700 0.00000000 1.0
Mn Mn4 1 0.18908800 0.68915700 0.50000000 1.0
Mn Mn5 1 0.73671300 0.25189200 0.00000000 1.0
Mn Mn6 1 0.81091200 0.31084300 0.50000000 1.0
Mn Mn7 1 0.26328700 0.74810800 0.00000000 1.0
Mn Mn8 1 0.50000000 0.50000000 0.24815000 1.0
Mn Mn9 1 0.00000000 0.00000000 0.75145800 1.0
Mn Mn10 1 0.00000000 0.00000000 0.24854200 1.0
Mn Mn11 1 0.50000000 0.50000000 0.75185000 1.0
Ge Ge12 1 0.00000000 0.50000000 0.23409000 1.0
Ge Ge13 1 0.50000000 0.00000000 0.76591000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.23409000 1.0
Ge Ge15 1 0.00000000 0.50000000 0.76591000 1.0
N N16 1 0.00000000 0.00000000 0.50000000 1.0
N N17 1 0.00000000 0.00000000 0.00000000 1.0
N N18 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.625524870944,
0.988818299904,
3.830216
],
[
3.9121619600639996,
3.852572855904,
4.754528819301612e-16
],
[
3.603883129056,
4.240589700096,
3.8302160000000005
],
[
1.3172460399360002,
1.376835144096,
1.6496489493339502e-16
],
[
0.9888182999039998,
3.6038831290560003,
3.8302160000000005
],
[
3.852572855904,
1.3172460399360002,
3.16560108148098e-16
],
[
4.240589700096,
1.625524870944,
3.8302160000000005
],
[
1.3768351440959998,
3.912161960064,
3.238576687154582e-16
],
[
2.614704,
2.614704,
1.9009362008000004
],
[
0,
0,
5.756492909856
],
[
0,
0,
1.903939090144
],
[
2.614704,
2.614704,
5.759495799200001
],
[
-1.6010444421588906e-16,
2.614704,
1.7932305268800002
],
[
2.614704,
0,
5.86720147312
],
[
2.614704,
0,
1.7932305268800002
],
[
-1.6010444421588906e-16,
2.614704,
5.86720147312
],
[
0,
0,
3.830216
],
[
0,
0,
0
],
[
2.614704,
2.614704,
3.8302160000000005
]
] |
[
[
5.229408,
0,
3.2020888843177813e-16
],
[
-3.2020888843177813e-16,
5.229408,
3.2020888843177813e-16
],
[
0,
0,
7.660432
]
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
7,
7,
7
] |
[
1,
1,
1
] | -0.263116
| 0
| 0
| 83
| 83
|
[
"Ge",
"Mn",
"N"
] |
mp-1104010
|
mp-1104010
|
Cs2Te5
|
# generated using pymatgen
data_Cs2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91805483
_cell_length_b 7.91805483
_cell_length_c 10.35716100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.31667067
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Te5
_chemical_formula_sum 'Cs4 Te10'
_cell_volume 629.18206620
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42977300 0.57022700 0.25000000 1
Cs Cs1 1 0.57022700 0.42977300 0.75000000 1
Cs Cs2 1 0.79174800 0.20825200 0.25000000 1
Cs Cs3 1 0.20825200 0.79174800 0.75000000 1
Te Te4 1 0.12019100 0.33265000 0.54190300 1
Te Te5 1 0.33265000 0.12019100 0.45809700 1
Te Te6 1 0.12019100 0.33265000 0.95809700 1
Te Te7 1 0.33265000 0.12019100 0.04190300 1
Te Te8 1 0.87980900 0.66735000 0.45809700 1
Te Te9 1 0.66735000 0.87980900 0.54190300 1
Te Te10 1 0.87980900 0.66735000 0.04190300 1
Te Te11 1 0.66735000 0.87980900 0.95809700 1
Te Te12 1 0.10952300 0.89047700 0.25000000 1
Te Te13 1 0.89047700 0.10952300 0.75000000 1
|
# generated using pymatgen
data_Cs2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71516001
_cell_length_b 12.50592001
_cell_length_c 10.35716100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Te5
_chemical_formula_sum 'Cs8 Te20'
_cell_volume 1258.36413386
_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 0.07022700 0.25000000 1.0
Cs Cs1 1 0.50000000 0.92977300 0.75000000 1.0
Cs Cs2 1 0.50000000 0.70825200 0.25000000 1.0
Cs Cs3 1 0.50000000 0.29174800 0.75000000 1.0
Cs Cs4 1 0.00000000 0.57022700 0.25000000 1.0
Cs Cs5 1 0.00000000 0.42977300 0.75000000 1.0
Cs Cs6 1 0.00000000 0.20825200 0.25000000 1.0
Cs Cs7 1 0.00000000 0.79174800 0.75000000 1.0
Te Te8 1 0.22642050 0.10622950 0.54190300 1.0
Te Te9 1 0.22642050 0.89377050 0.45809700 1.0
Te Te10 1 0.22642050 0.10622950 0.95809700 1.0
Te Te11 1 0.22642050 0.89377050 0.04190300 1.0
Te Te12 1 0.77357950 0.89377050 0.45809700 1.0
Te Te13 1 0.77357950 0.10622950 0.54190300 1.0
Te Te14 1 0.77357950 0.89377050 0.04190300 1.0
Te Te15 1 0.77357950 0.10622950 0.95809700 1.0
Te Te16 1 0.50000000 0.39047700 0.25000000 1.0
Te Te17 1 0.50000000 0.60952300 0.75000000 1.0
Te Te18 1 0.72642050 0.60622950 0.54190300 1.0
Te Te19 1 0.72642050 0.39377050 0.45809700 1.0
Te Te20 1 0.72642050 0.60622950 0.95809700 1.0
Te Te21 1 0.72642050 0.39377050 0.04190300 1.0
Te Te22 1 0.27357950 0.39377050 0.45809700 1.0
Te Te23 1 0.27357950 0.60622950 0.54190300 1.0
Te Te24 1 0.27357950 0.39377050 0.04190300 1.0
Te Te25 1 0.27357950 0.60622950 0.95809700 1.0
Te Te26 1 0.00000000 0.89047700 0.25000000 1.0
Te Te27 1 0.00000000 0.10952300 0.75000000 1.0
|
[
[
3.673599958385254,
3.297283062004377,
7.76787075
],
[
2.2864707889451608,
4.374867263875511,
2.5892902500000003
],
[
0.09872077297168178,
6.074409676214749,
7.76787075
],
[
5.861349974358733,
1.597740649665138,
2.5892902500000003
],
[
2.3986088743193594,
0.9221234198178295,
4.744584382617
],
[
0.30035552297249274,
2.5521408059039445,
5.6125766173830005
],
[
2.3986088743193594,
0.9221234198178295,
0.4339961173830004
],
[
0.30035552297249274,
2.5521408059039445,
9.923164882617
],
[
3.5614618730110545,
6.7500269060620575,
5.6125766173830005
],
[
5.659715224357922,
5.120009519975942,
4.744584382617
],
[
3.5614618730110545,
6.7500269060620575,
9.923164882617
],
[
5.659715224357922,
5.120009519975942,
0.43399611738300214
],
[
6.836401420167689,
0.8402769201413427,
7.76787075
],
[
-0.8763306728372734,
6.831873405738545,
2.5892902500000003
]
] |
[
[
7.91805483,
0,
4.84841025151637e-16
],
[
-1.9579840826695842,
7.672150325879888,
4.84841025151637e-16
],
[
0,
0,
10.357161
]
] |
[
55,
55,
55,
55,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.860734
| 0.3998
| 0
| 63
| 63
|
[
"Cs",
"Te"
] |
mp-3686
|
mp-3686
|
YbBRh3
|
# generated using pymatgen
data_YbBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17670300
_cell_length_b 4.17670300
_cell_length_c 4.17670300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBRh3
_chemical_formula_sum 'Yb1 B1 Rh3'
_cell_volume 72.86194877
_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
B B1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YbBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17670300
_cell_length_b 4.17670300
_cell_length_c 4.17670300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBRh3
_chemical_formula_sum 'Yb1 B1 Rh3'
_cell_volume 72.86194877
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.0883515,
2.0883515,
2.0883515000000004
],
[
-1.2787464899847868e-16,
2.0883515,
2.0883515
],
[
2.0883515,
2.0883515,
2.5574929799695737e-16
],
[
2.0883515,
0,
2.0883515
]
] |
[
[
4.176703,
0,
2.5574929799695737e-16
],
[
-2.5574929799695737e-16,
4.176703,
2.5574929799695737e-16
],
[
0,
0,
4.176703
]
] |
[
70,
5,
45,
45,
45
] |
[
1,
1,
1
] | -0.610625
| 0
| 0
| 221
| 221
|
[
"Yb",
"B",
"Rh"
] |
mp-23759
|
mp-23759
|
SrH2
|
# generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11217834
_cell_length_b 4.11217834
_cell_length_c 5.74676400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000539
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH2
_chemical_formula_sum 'Sr2 H4'
_cell_volume 84.15847399
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Sr Sr1 1 0.66666700 0.33333300 0.75000000 1
H H2 1 0.66666700 0.33333300 0.25000000 1
H H3 1 0.33333300 0.66666700 0.75000000 1
H H4 1 0.00000000 0.00000000 0.50000000 1
H H5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11217834
_cell_length_b 4.11217834
_cell_length_c 5.74676400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH2
_chemical_formula_sum 'Sr2 H4'
_cell_volume 84.15847876
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.25000000 1.0
Sr Sr1 1 0.66666667 0.33333333 0.75000000 1.0
H H2 1 0.66666667 0.33333333 0.25000000 1.0
H H3 1 0.33333333 0.66666667 0.75000000 1.0
H H4 1 0.00000000 0.00000000 0.50000000 1.0
H H5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.0560890024907796,
1.1870836680145362,
4.310073000000001
],
[
-6.702852349079954e-16,
2.374167336029073,
1.4366910000000006
],
[
-6.702852349079954e-16,
2.374167336029073,
4.310073
],
[
2.0560890024907796,
1.1870836680145362,
1.4366910000000008
],
[
0,
0,
2.873382
],
[
0,
0,
0
]
] |
[
[
4.112178004981559,
0,
1.1648852220637747e-15
],
[
-2.0560890024907805,
3.561251004043609,
2.5179830208020375e-16
],
[
0,
0,
5.746764
]
] |
[
38,
38,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.608798
| 1.5349
| 0.043832
| 194
| 194
|
[
"H",
"Sr"
] |
mp-1185481
|
mp-1185481
|
LiSmIn2
|
# generated using pymatgen
data_LiSmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20477119
_cell_length_b 5.20477119
_cell_length_c 5.20477119
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSmIn2
_chemical_formula_sum 'Li1 Sm1 In2'
_cell_volume 99.69879909
_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 0.00000000 0.00000000 0.00000000 1
In In2 1 0.75000000 0.75000000 0.75000000 1
In In3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LiSmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36065801
_cell_length_b 7.36065801
_cell_length_c 7.36065801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSmIn2
_chemical_formula_sum 'Li4 Sm4 In8'
_cell_volume 398.79519732
_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 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.25000000 1.0
In In9 1 0.75000000 0.25000000 0.75000000 1.0
In In10 1 0.75000000 0.75000000 0.75000000 1.0
In In11 1 0.75000000 0.75000000 0.25000000 1.0
In In12 1 0.25000000 0.25000000 0.75000000 1.0
In In13 1 0.25000000 0.25000000 0.25000000 1.0
In In14 1 0.25000000 0.75000000 0.25000000 1.0
In In15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.0049760476169087,
2.124838940573065,
5.20477119
],
[
0,
0,
0
],
[
1.502488023808454,
1.0624194702865326,
2.602385595
],
[
4.507464071425363,
3.1872584108595987,
7.807156784999999
]
] |
[
[
4.507464071425363,
0,
2.6023855949999994
],
[
1.5024880238084535,
4.249677881146132,
2.6023855949999994
],
[
0,
0,
5.20477119
]
] |
[
3,
62,
49,
49
] |
[
1,
1,
1
] | -0.387992
| 0
| 0.029046
| 225
| 225
|
[
"In",
"Li",
"Sm"
] |
mp-1217797
|
mp-1217797
|
Tb4FeSn8
|
# generated using pymatgen
data_Tb4FeSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43016000
_cell_length_b 4.46804200
_cell_length_c 16.71724100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4FeSn8
_chemical_formula_sum 'Tb4 Fe1 Sn8'
_cell_volume 330.90342459
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.09601500 1
Tb Tb1 1 0.00000000 0.50000000 0.60319700 1
Tb Tb2 1 0.50000000 0.50000000 0.39462500 1
Tb Tb3 1 0.50000000 0.00000000 0.90037900 1
Fe Fe4 1 0.00000000 0.00000000 0.30635400 1
Sn Sn5 1 0.00000000 0.00000000 0.45551000 1
Sn Sn6 1 0.00000000 0.50000000 0.93558300 1
Sn Sn7 1 0.50000000 0.50000000 0.06139400 1
Sn Sn8 1 0.50000000 0.00000000 0.57429300 1
Sn Sn9 1 0.00000000 0.50000000 0.23603800 1
Sn Sn10 1 0.00000000 0.00000000 0.75037200 1
Sn Sn11 1 0.50000000 0.00000000 0.23633700 1
Sn Sn12 1 0.50000000 0.50000000 0.75290400 1
|
# generated using pymatgen
data_Tb4FeSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43016000
_cell_length_b 4.46804200
_cell_length_c 16.71724100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4FeSn8
_chemical_formula_sum 'Tb4 Fe1 Sn8'
_cell_volume 330.90342459
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.09601500 1.0
Tb Tb1 1 0.00000000 0.50000000 0.60319700 1.0
Tb Tb2 1 0.50000000 0.50000000 0.39462500 1.0
Tb Tb3 1 0.50000000 0.00000000 0.90037900 1.0
Fe Fe4 1 0.00000000 0.00000000 0.30635400 1.0
Sn Sn5 1 0.00000000 0.00000000 0.45551000 1.0
Sn Sn6 1 0.00000000 0.50000000 0.93558300 1.0
Sn Sn7 1 0.50000000 0.50000000 0.06139400 1.0
Sn Sn8 1 0.50000000 0.00000000 0.57429300 1.0
Sn Sn9 1 0.00000000 0.50000000 0.23603800 1.0
Sn Sn10 1 0.00000000 0.00000000 0.75037200 1.0
Sn Sn11 1 0.50000000 0.00000000 0.23633700 1.0
Sn Sn12 1 0.50000000 0.50000000 0.75290400 1.0
|
[
[
0,
0,
1.605105894615
],
[
-1.3679433334389846e-16,
2.234021,
10.083789619477
],
[
2.21508,
2.234021,
6.597041229625001
],
[
2.21508,
0,
15.051852734339002
],
[
0,
0,
5.121393649314001
],
[
0,
0,
7.614870447910001
],
[
-1.3679433334389846e-16,
2.234021,
15.640366486503002
],
[
2.21508,
2.234021,
1.0263382939540002
],
[
2.21508,
0,
9.600594485613001
],
[
-1.3679433334389846e-16,
2.234021,
3.9459041311580005
],
[
0,
0,
12.544149563652002
],
[
2.21508,
0,
3.9509025862170004
],
[
2.21508,
2.234021,
12.586477617864002
]
] |
[
[
4.43016,
0,
2.712690631855319e-16
],
[
-2.735886666877969e-16,
4.468042,
2.735886666877969e-16
],
[
0,
0,
16.717241
]
] |
[
65,
65,
65,
65,
26,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.502772
| 0
| 0.055419
| 25
| 25
|
[
"Fe",
"Sn",
"Tb"
] |
mp-546007
|
mp-546007
|
La2MoO6
|
# generated using pymatgen
data_La2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70705926
_cell_length_b 8.70705926
_cell_length_c 8.70705926
_cell_angle_alpha 151.29254383
_cell_angle_beta 151.29254383
_cell_angle_gamma 41.04733443
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MoO6
_chemical_formula_sum 'La2 Mo1 O6'
_cell_volume 151.97586324
_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 0.68042700 0.68042700 0.00000000 1
La La1 1 0.31957300 0.31957300 0.00000000 1
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.30013900 0.83436900 0.00000000 1
O O4 1 0.69986100 0.69986100 0.53423000 1
O O5 1 0.83436900 0.30013900 0.00000000 1
O O6 1 0.16563100 0.16563100 0.46577000 1
O O7 1 0.75000000 0.25000000 0.50000000 1
O O8 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_La2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31709200
_cell_length_b 4.31709200
_cell_length_c 16.30879999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MoO6
_chemical_formula_sum 'La4 Mo2 O12'
_cell_volume 303.95172607
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.81957300 1.0
La La1 1 0.00000000 0.00000000 0.68042700 1.0
La La2 1 0.00000000 0.00000000 0.31957300 1.0
La La3 1 0.50000000 0.50000000 0.18042700 1.0
Mo Mo4 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.23288500 0.23288500 0.93274600 1.0
O O7 1 0.73288500 0.26711500 0.56725400 1.0
O O8 1 0.76711500 0.76711500 0.93274600 1.0
O O9 1 0.26711500 0.73288500 0.56725400 1.0
O O10 1 0.00000000 0.50000000 0.75000000 1.0
O O11 1 0.50000000 0.00000000 0.75000000 1.0
O O12 1 0.73288500 0.73288500 0.43274600 1.0
O O13 1 0.23288500 0.76711500 0.06725400 1.0
O O14 1 0.26711500 0.26711500 0.43274600 1.0
O O15 1 0.76711500 0.23288500 0.06725400 1.0
O O16 1 0.50000000 0.00000000 0.25000000 1.0
O O17 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
2.659420710872843,
2.839661254873595,
1.685537002554496
],
[
1.249037817187982,
1.3336905593160167,
4.8810425885706
],
[
0,
0,
0
],
[
1.1730808341536478,
1.2525856401590552,
0.5287276996076342
],
[
2.881687142698287,
0.6912364343360391,
6.6096061182347325
],
[
3.261096633599582,
3.482115379853571,
-0.6147807538954052
],
[
0.5010524456701322,
2.9207661740305557,
6.609606118303229
],
[
3.068278782509417,
1.0433379535474028,
3.2832897955304947
],
[
0.8401797455514076,
3.1300138606422077,
3.2832897955946017
]
] |
[
[
4.182328300988422,
0,
-1.0702398345015578
],
[
-0.2738697729275972,
4.173351814189611,
-1.0702398343733452
],
[
0,
0,
8.70705926
]
] |
[
57,
57,
42,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.117577
| 3.6515
| 0.06017
| 121
| 121
|
[
"La",
"Mo",
"O"
] |
mp-1106118
|
mp-1106118
|
TmGa2Ni3
|
# generated using pymatgen
data_TmGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88329000
_cell_length_b 8.88329017
_cell_length_c 3.88581400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999938
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGa2Ni3
_chemical_formula_sum 'Tm3 Ga6 Ni9'
_cell_volume 265.55857612
_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
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.66666700 0.33333300 0.50000000 1
Tm Tm2 1 0.33333300 0.66666700 0.50000000 1
Ga Ga3 1 0.68302400 0.68302400 0.50000000 1
Ga Ga4 1 0.31697600 0.00000000 0.50000000 1
Ga Ga5 1 0.00000000 0.31697600 0.50000000 1
Ga Ga6 1 0.31697600 0.31697600 0.50000000 1
Ga Ga7 1 0.68302400 0.00000000 0.50000000 1
Ga Ga8 1 0.00000000 0.68302400 0.50000000 1
Ni Ni9 1 0.50000000 0.50000000 0.00000000 1
Ni Ni10 1 0.50000000 0.00000000 0.00000000 1
Ni Ni11 1 0.00000000 0.50000000 0.00000000 1
Ni Ni12 1 0.81911400 0.18088600 0.00000000 1
Ni Ni13 1 0.81911400 0.63822700 0.00000000 1
Ni Ni14 1 0.36177300 0.18088600 0.00000000 1
Ni Ni15 1 0.18088600 0.81911400 0.00000000 1
Ni Ni16 1 0.63822700 0.81911400 0.00000000 1
Ni Ni17 1 0.18088600 0.36177300 0.00000000 1
|
# generated using pymatgen
data_TmGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88329008
_cell_length_b 8.88329008
_cell_length_c 3.88581400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGa2Ni3
_chemical_formula_sum 'Tm3 Ga6 Ni9'
_cell_volume 265.55857461
_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
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.66666667 0.33333333 0.50000000 1.0
Tm Tm2 1 0.33333333 0.66666667 0.50000000 1.0
Ga Ga3 1 0.68302400 0.68302400 0.50000000 1.0
Ga Ga4 1 0.31697600 0.00000000 0.50000000 1.0
Ga Ga5 1 0.00000000 0.31697600 0.50000000 1.0
Ga Ga6 1 0.31697600 0.31697600 0.50000000 1.0
Ga Ga7 1 0.68302400 0.00000000 0.50000000 1.0
Ga Ga8 1 0.00000000 0.68302400 0.50000000 1.0
Ni Ni9 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni10 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni12 1 0.81911400 0.18088600 0.00000000 1.0
Ni Ni13 1 0.81911400 0.63822800 0.00000000 1.0
Ni Ni14 1 0.36177200 0.18088600 0.00000000 1.0
Ni Ni15 1 0.18088600 0.81911400 0.00000000 1.0
Ni Ni16 1 0.63822800 0.81911400 0.00000000 1.0
Ni Ni17 1 0.18088600 0.36177200 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.9429070000000008,
2.5643849524158298,
4.441645028917351
],
[
1.942907000000002,
5.1287699048316595,
-1.1216529696772857e-7
],
[
1.9429070000000008,
2.4385454540308813,
7.475395224206478
],
[
1.942907000000002,
5.25460940321661,
3.0337500776196555
],
[
1.942907,
2.8429529813762456e-17,
2.81578978492592
],
[
1.9429070000000015,
5.25460940321661,
5.849539862545575
],
[
1.9429070000000004,
2.4385454540308813,
1.4078948391323984
],
[
1.9429069999999995,
5.20546812086541e-17,
6.06750038507408
],
[
3.885814000000001,
3.8465774286237444,
6.662467543376027
],
[
3.885814000000001,
3.8465774286237444,
2.2208224583760274
],
[
3.885814,
1.384894167924819e-16,
4.441645085
],
[
3.8858140000000003,
1.3915840095080692,
2.410294208102232
],
[
3.8858140000000003,
1.39158400950807,
6.472987017740201
],
[
3.8858140000000017,
4.909979145076494,
4.441640535974534
],
[
3.885814000000002,
6.30157084773942,
2.031350708649824
],
[
3.8858140000000008,
2.783175712170997,
0.000004380777520463751
],
[
3.885814000000002,
6.30157084773942,
-2.0313421009881467
]
] |
[
[
3.885814,
0,
2.3793748385909866e-16
],
[
2.945377188245556e-15,
7.693154857247489,
-4.441645253247945
],
[
0,
0,
8.88329017
]
] |
[
69,
69,
69,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.553367
| 0
| 0
| 191
| 191
|
[
"Ga",
"Ni",
"Tm"
] |
mp-1186952
|
mp-1186952
|
Sc2ZnHg
|
# generated using pymatgen
data_Sc2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88830555
_cell_length_b 4.88830555
_cell_length_c 4.88830555
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2ZnHg
_chemical_formula_sum 'Sc2 Zn1 Hg1'
_cell_volume 82.59619364
_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 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sc2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91310801
_cell_length_b 6.91310801
_cell_length_c 6.91310801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2ZnHg
_chemical_formula_sum 'Sc8 Zn4 Hg4'
_cell_volume 330.38477540
_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 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.233396787760461,
2.9934635760787707,
7.332458325
],
[
1.411132262586821,
0.997821192026258,
2.4441527750000014
],
[
0,
0,
0
],
[
2.8222645251736407,
1.9956423840525146,
4.88830555
]
] |
[
[
4.233396787760462,
0,
2.4441527750000005
],
[
1.4111322625868197,
3.9912847681050265,
2.444152775
],
[
0,
0,
4.888305549999999
]
] |
[
21,
21,
30,
80
] |
[
1,
1,
1
] | -0.390417
| 0
| 0.015128
| 225
| 225
|
[
"Hg",
"Sc",
"Zn"
] |
mp-21385
|
mp-21385
|
In3Ni2
|
# generated using pymatgen
data_In3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44692473
_cell_length_b 4.44692473
_cell_length_c 5.32017700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001092
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Ni2
_chemical_formula_sum 'In3 Ni2'
_cell_volume 91.11213491
_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 0.00000000 1
In In1 1 0.66666700 0.33333300 0.35462800 1
In In2 1 0.33333300 0.66666700 0.64537200 1
Ni Ni3 1 0.66666700 0.33333300 0.86018000 1
Ni Ni4 1 0.33333300 0.66666700 0.13982000 1
|
# generated using pymatgen
data_In3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44692473
_cell_length_b 4.44692473
_cell_length_c 5.32017700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Ni2
_chemical_formula_sum 'In3 Ni2'
_cell_volume 91.11214478
_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 0.00000000 1.0
In In1 1 0.66666667 0.33333333 0.35462800 1.0
In In2 1 0.33333333 0.66666667 0.64537200 1.0
Ni Ni3 1 0.66666667 0.33333333 0.86018000 1.0
Ni Ni4 1 0.33333333 0.66666667 0.13982000 1.0
|
[
[
0,
0,
0
],
[
7.484184382605585e-16,
2.5674333311880226,
3.433493270844001
],
[
2.2234619980047596,
1.2837166655940113,
1.8866837291560012
],
[
7.484184382605585e-16,
2.5674333311880226,
0.7438671481400009
],
[
2.2234619980047596,
1.2837166655940113,
4.5763098518600005
]
] |
[
[
4.446923996009518,
0,
1.2597110437138058e-15
],
[
-2.2234619980047583,
3.851149996782034,
2.722956068321854e-16
],
[
0,
0,
5.320177
]
] |
[
49,
49,
49,
28,
28
] |
[
1,
1,
1
] | -0.150692
| 0
| 0.007591
| 164
| 164
|
[
"In",
"Ni"
] |
mp-571370
|
mp-571370
|
Fe2NiP
|
# generated using pymatgen
data_Fe2NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70019570
_cell_length_b 6.70019570
_cell_length_c 6.70019570
_cell_angle_alpha 96.14187138
_cell_angle_beta 96.14187138
_cell_angle_gamma 141.81498496
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2NiP
_chemical_formula_sum 'Fe8 Ni4 P4'
_cell_volume 175.72010430
_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
Fe Fe0 1 0.15175800 0.33749800 0.02860600 1
Fe Fe1 1 0.04946600 0.37913500 0.39292000 1
Fe Fe2 1 0.87684700 0.84824200 0.18574000 1
Fe Fe3 1 0.66250200 0.69110800 0.81426000 1
Fe Fe4 1 0.98621500 0.65654600 0.60708000 1
Fe Fe5 1 0.30889200 0.12315300 0.97139400 1
Fe Fe6 1 0.34345400 0.95053400 0.32966900 1
Fe Fe7 1 0.62086500 0.01378500 0.67033100 1
Ni Ni8 1 0.46858300 0.42127000 0.39074700 1
Ni Ni9 1 0.92216400 0.53141700 0.95268800 1
Ni Ni10 1 0.57873000 0.96947600 0.04731200 1
Ni Ni11 1 0.03052400 0.07783600 0.60925300 1
P P12 1 0.46697600 0.22103200 0.66164200 1
P P13 1 0.77896800 0.44061000 0.24594400 1
P P14 1 0.55939000 0.80533400 0.33835800 1
P P15 1 0.19466600 0.53302400 0.75405600 1
|
# generated using pymatgen
data_Fe2NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95427600
_cell_length_b 8.95427600
_cell_length_c 4.38319200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2NiP
_chemical_formula_sum 'Fe16 Ni8 P8'
_cell_volume 351.44020916
_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
Fe Fe0 1 0.60717300 0.92143250 0.51967475 1.0
Fe Fe1 1 0.86129450 0.03162500 0.73215925 1.0
Fe Fe2 1 0.07856750 0.60717300 0.48032525 1.0
Fe Fe3 1 0.92143250 0.39282700 0.48032525 1.0
Fe Fe4 1 0.13870550 0.96837500 0.73215925 1.0
Fe Fe5 1 0.39282700 0.07856750 0.51967475 1.0
Fe Fe6 1 0.96837500 0.86129450 0.26784075 1.0
Fe Fe7 1 0.03162500 0.13870550 0.26784075 1.0
Fe Fe8 1 0.10717300 0.42143250 0.01967475 1.0
Fe Fe9 1 0.36129450 0.53162500 0.23215925 1.0
Fe Fe10 1 0.57856750 0.10717300 0.98032525 1.0
Fe Fe11 1 0.42143250 0.89282700 0.98032525 1.0
Fe Fe12 1 0.63870550 0.46837500 0.23215925 1.0
Fe Fe13 1 0.89282700 0.57856750 0.01967475 1.0
Fe Fe14 1 0.46837500 0.36129450 0.76784075 1.0
Fe Fe15 1 0.53162500 0.63870550 0.76784075 1.0
Ni Ni16 1 0.17171700 0.71902950 0.00044675 1.0
Ni Ni17 1 0.28097050 0.17171700 0.99955325 1.0
Ni Ni18 1 0.71902950 0.82828300 0.99955325 1.0
Ni Ni19 1 0.82828300 0.28097050 0.00044675 1.0
Ni Ni20 1 0.67171700 0.21902950 0.50044675 1.0
Ni Ni21 1 0.78097050 0.67171700 0.49955325 1.0
Ni Ni22 1 0.21902950 0.32828300 0.49955325 1.0
Ni Ni23 1 0.32828300 0.78097050 0.50044675 1.0
P P24 1 0.20784900 0.95379250 0.23681675 1.0
P P25 1 0.95379250 0.79215100 0.76318325 1.0
P P26 1 0.79215100 0.04620750 0.23681675 1.0
P P27 1 0.04620750 0.20784900 0.76318325 1.0
P P28 1 0.70784900 0.45379250 0.73681675 1.0
P P29 1 0.45379250 0.29215100 0.26318325 1.0
P P30 1 0.29215100 0.54620750 0.73681675 1.0
P P31 1 0.54620750 0.70784900 0.26318325 1.0
|
[
[
1.338699556814541,
0.18112258728965747,
5.919071592995574
],
[
4.898734505045411,
2.4878237781532633,
6.18697041668741
],
[
3.1288112799738568,
1.1760368231553169,
1.2746489545162316
],
[
5.318339638811653,
5.155592460549416,
8.349391291949257
],
[
1.462179104744496,
3.843805505551469,
2.7149576030853635
],
[
2.6403937706237786,
6.150506696415075,
2.158419303965367
],
[
3.2544302122300026,
2.087341894329655,
3.759111810458913
],
[
2.810896282123886,
4.244287389375078,
5.040503279868905
],
[
0.9356813825683884,
2.474065147719773,
0.6408780649165907
],
[
4.370196808473165,
6.0320672390340935,
4.130757715267216
],
[
3.9176621384180184,
0.2995620446706379,
5.438159467818131
],
[
3.2026956326041884,
3.85756413598496,
7.4917598287728175
],
[
3.6873252097851577,
4.189271862528966,
2.9241837862415565
],
[
1.3156820180675983,
1.5572262325514767,
2.722467892291897
],
[
2.6350049244815508,
2.1423574211757654,
5.964389157471413
],
[
4.788227951809489,
4.774403051153255,
6.090502274095727
]
] |
[
[
4.142080034696603,
0,
1.433717236693968
],
[
2.0710400173752945,
6.331629283704733,
0.7168586183563282
],
[
0,
0,
6.7001957
]
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.383508
| 0
| 0
| 82
| 82
|
[
"Fe",
"Ni",
"P"
] |
mp-772177
|
mp-772177
|
Li2Fe3CuO8
|
# generated using pymatgen
data_Li2Fe3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92867891
_cell_length_b 5.92867891
_cell_length_c 5.92867922
_cell_angle_alpha 60.34379183
_cell_angle_beta 60.34379183
_cell_angle_gamma 60.34379142
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe3CuO8
_chemical_formula_sum 'Li2 Fe3 Cu1 O8'
_cell_volume 148.49898695
_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 0.12672800 0.12672800 0.12672800 1
Li Li1 1 0.87327200 0.87327200 0.87327200 1
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1
Fe Fe3 1 0.00000000 0.50000000 0.50000000 1
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.26182600 0.26182600 0.26182600 1
O O7 1 0.26480600 0.26480600 0.71446800 1
O O8 1 0.71446800 0.26480600 0.26480600 1
O O9 1 0.26480600 0.71446800 0.26480600 1
O O10 1 0.73519400 0.28553200 0.73519400 1
O O11 1 0.28553200 0.73519400 0.73519400 1
O O12 1 0.73519400 0.73519400 0.28553200 1
O O13 1 0.73817400 0.73817400 0.73817400 1
|
# generated using pymatgen
data_Li2Fe3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95946010
_cell_length_b 5.95946010
_cell_length_c 14.48439224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe3CuO8
_chemical_formula_sum 'Li6 Fe9 Cu3 O24'
_cell_volume 445.49695630
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.79339467 1.0
Li Li1 1 0.33333333 0.66666667 0.53993867 1.0
Li Li2 1 0.00000000 0.00000000 0.12672800 1.0
Li Li3 1 0.00000000 0.00000000 0.87327200 1.0
Li Li4 1 0.66666667 0.33333333 0.46006133 1.0
Li Li5 1 0.66666667 0.33333333 0.20660533 1.0
Fe Fe6 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.16666667 0.33333333 0.33333333 1.0
Fe Fe9 1 0.16666667 0.83333333 0.33333333 1.0
Fe Fe10 1 0.66666667 0.83333333 0.33333333 1.0
Fe Fe11 1 0.83333333 0.66666667 0.66666667 1.0
Fe Fe12 1 0.83333333 0.16666667 0.66666667 1.0
Fe Fe13 1 0.33333333 0.16666667 0.66666667 1.0
Fe Fe14 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu15 1 0.33333333 0.66666667 0.16666667 1.0
Cu Cu16 1 1.00000000 1.00000000 0.50000000 1.0
Cu Cu17 1 0.66666667 0.33333333 0.83333333 1.0
O O18 1 0.33333333 0.66666667 0.92849267 1.0
O O19 1 0.18344600 0.36689200 0.08136000 1.0
O O20 1 0.63310800 0.81655400 0.08136000 1.0
O O21 1 0.18344600 0.81655400 0.08136000 1.0
O O22 1 0.48322067 0.51677933 0.25197333 1.0
O O23 1 0.03355867 0.51677933 0.25197333 1.0
O O24 1 0.48322067 0.96644133 0.25197333 1.0
O O25 1 0.33333333 0.66666667 0.40484067 1.0
O O26 1 0.00000000 0.00000000 0.26182600 1.0
O O27 1 0.85011267 0.70022533 0.41469333 1.0
O O28 1 0.29977467 0.14988733 0.41469333 1.0
O O29 1 0.85011267 0.14988733 0.41469333 1.0
O O30 1 0.14988733 0.85011267 0.58530667 1.0
O O31 1 0.70022533 0.85011267 0.58530667 1.0
O O32 1 0.14988733 0.29977467 0.58530667 1.0
O O33 1 0.00000000 0.00000000 0.73817400 1.0
O O34 1 0.66666667 0.33333333 0.59515933 1.0
O O35 1 0.51677933 0.03355867 0.74802667 1.0
O O36 1 0.96644133 0.48322067 0.74802667 1.0
O O37 1 0.51677933 0.48322067 0.74802667 1.0
O O38 1 0.81655400 0.18344600 0.91864000 1.0
O O39 1 0.36689200 0.18344600 0.91864000 1.0
O O40 1 0.81655400 0.63310800 0.91864000 1.0
O O41 1 0.66666667 0.33333333 0.07150733 1.0
|
[
[
5.9884456500577175,
4.245534719621029,
10.300798693741026
],
[
0.8690347799316984,
0.6161060058585796,
1.494837366662865
],
[
0.8526997467523958,
2.430820362739804,
4.431078820100972
],
[
2.5760404682423124,
1.1674334001941253e-16,
4.431078820100972
],
[
3.428740214994708,
2.430820362739804,
2.933478420201945
],
[
3.428740214994708,
2.430820362739804,
5.897818030201945
],
[
5.062013758927007,
3.5887367808901844,
8.707231853252582
],
[
5.041578467245639,
3.5742490915282557,
6.006179102368937
],
[
4.274725120197287,
1.3881539996276435,
7.35300708440773
],
[
2.72488344918409,
3.5742490915282557,
7.353007084407731
],
[
4.132596980805327,
1.2873916339513536,
4.4426289759961595
],
[
2.582755309792129,
3.4734867258519655,
4.442628975996159
],
[
1.8159019627437774,
1.2873916339513531,
5.789456958034953
],
[
1.795466671062409,
1.272903944589424,
3.088404207151309
]
] |
[
[
5.152080936484625,
0,
2.933478420201945
],
[
1.7053994935047916,
4.861640725479608,
2.933478420201945
],
[
0,
0,
5.92867922
]
] |
[
3,
3,
26,
26,
26,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.533868
| 0
| 0.049116
| 166
| 166
|
[
"Cu",
"Fe",
"Li",
"O"
] |
mp-1025346
|
mp-1025346
|
GaAsPd5
|
# generated using pymatgen
data_GaAsPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99157900
_cell_length_b 3.99157900
_cell_length_c 6.98049800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAsPd5
_chemical_formula_sum 'Ga1 As1 Pd5'
_cell_volume 111.21820082
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.00000000 1
As As1 1 0.00000000 0.00000000 0.50000000 1
Pd Pd2 1 0.00000000 0.50000000 0.27970300 1
Pd Pd3 1 0.00000000 0.50000000 0.72029700 1
Pd Pd4 1 0.50000000 0.00000000 0.27970300 1
Pd Pd5 1 0.50000000 0.00000000 0.72029700 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_GaAsPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99157900
_cell_length_b 3.99157900
_cell_length_c 6.98049800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAsPd5
_chemical_formula_sum 'Ga1 As1 Pd5'
_cell_volume 111.21820082
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.00000000 1.0
As As1 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd2 1 0.00000000 0.50000000 0.27970300 1.0
Pd Pd3 1 0.00000000 0.50000000 0.72029700 1.0
Pd Pd4 1 0.50000000 0.00000000 0.27970300 1.0
Pd Pd5 1 0.50000000 0.00000000 0.72029700 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.9957894999999999,
1.9957895,
2.4441372229468966e-16
],
[
0,
0,
3.490249
],
[
-1.2220686114734483e-16,
1.9957895,
1.9524662320939998
],
[
-1.2220686114734483e-16,
1.9957895,
5.028031767906
],
[
1.9957895,
0,
1.9524662320939998
],
[
1.9957895,
0,
5.028031767906
],
[
0,
0,
0
]
] |
[
[
3.991579,
0,
2.4441372229468966e-16
],
[
-2.4441372229468966e-16,
3.991579,
2.4441372229468966e-16
],
[
0,
0,
6.980498
]
] |
[
31,
33,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.494829
| 0
| 0
| 123
| 123
|
[
"Ga",
"As",
"Pd"
] |
mp-999123
|
mp-999123
|
TbH3
|
# generated using pymatgen
data_TbH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67746579
_cell_length_b 3.67746579
_cell_length_c 3.67746579
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbH3
_chemical_formula_sum 'Tb1 H3'
_cell_volume 35.16664419
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.50000000 0.50000000 0.50000000 1
H H2 1 0.75000000 0.75000000 0.75000000 1
H H3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_TbH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20072200
_cell_length_b 5.20072200
_cell_length_c 5.20072200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbH3
_chemical_formula_sum 'Tb4 H12'
_cell_volume 140.66657640
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
H H4 1 0.00000000 0.50000000 0.00000000 1.0
H H5 1 0.75000000 0.25000000 0.25000000 1.0
H H6 1 0.75000000 0.25000000 0.75000000 1.0
H H7 1 0.00000000 0.00000000 0.50000000 1.0
H H8 1 0.75000000 0.75000000 0.75000000 1.0
H H9 1 0.75000000 0.75000000 0.25000000 1.0
H H10 1 0.50000000 0.50000000 0.50000000 1.0
H H11 1 0.25000000 0.25000000 0.75000000 1.0
H H12 1 0.25000000 0.25000000 0.25000000 1.0
H H13 1 0.50000000 0.00000000 0.00000000 1.0
H H14 1 0.25000000 0.75000000 0.25000000 1.0
H H15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.1231858637921395,
1.5013191220068394,
3.677465789999999
],
[
1.06159293189607,
0.7506595610034204,
1.8387328950000004
],
[
3.1847787956882088,
2.2519786830102593,
5.516198684999999
]
] |
[
[
3.1847787956882097,
0,
1.8387328949999995
],
[
1.061592931896069,
3.0026382440136787,
1.8387328949999993
],
[
0,
0,
3.6774657899999994
]
] |
[
65,
1,
1,
1
] |
[
1,
1,
1
] | -0.667176
| 0
| 0.061389
| 225
| 225
|
[
"H",
"Tb"
] |
mp-1188416
|
mp-1188416
|
Tb3In5
|
# generated using pymatgen
data_Tb3In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44220441
_cell_length_b 6.44220441
_cell_length_c 10.38540100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.15278010
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3In5
_chemical_formula_sum 'Tb6 In10'
_cell_volume 421.35572598
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.62992000 0.62992000 0.25000000 1
Tb Tb1 1 0.37008000 0.37008000 0.75000000 1
Tb Tb2 1 0.20289900 0.79710100 0.50000000 1
Tb Tb3 1 0.20289900 0.79710100 0.00000000 1
Tb Tb4 1 0.79710100 0.20289900 0.50000000 1
Tb Tb5 1 0.79710100 0.20289900 0.00000000 1
In In6 1 0.01352000 0.01352000 0.25000000 1
In In7 1 0.98648000 0.98648000 0.75000000 1
In In8 1 0.31073500 0.31073500 0.04730500 1
In In9 1 0.68926500 0.68926500 0.95269500 1
In In10 1 0.31073500 0.31073500 0.45269500 1
In In11 1 0.68926500 0.68926500 0.54730500 1
In In12 1 0.50600300 0.07020800 0.25000000 1
In In13 1 0.92979200 0.49399700 0.75000000 1
In In14 1 0.49399700 0.92979200 0.75000000 1
In In15 1 0.07020800 0.50600300 0.25000000 1
|
# generated using pymatgen
data_Tb3In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09506399
_cell_length_b 10.02386799
_cell_length_c 10.38540100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3In5
_chemical_formula_sum 'Tb12 In20'
_cell_volume 842.71145091
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.62992000 0.00000000 0.25000000 1.0
Tb Tb1 1 0.37008000 0.00000000 0.75000000 1.0
Tb Tb2 1 0.50000000 0.70289900 0.50000000 1.0
Tb Tb3 1 0.50000000 0.70289900 0.00000000 1.0
Tb Tb4 1 0.50000000 0.29710100 0.50000000 1.0
Tb Tb5 1 0.50000000 0.29710100 0.00000000 1.0
Tb Tb6 1 0.12992000 0.50000000 0.25000000 1.0
Tb Tb7 1 0.87008000 0.50000000 0.75000000 1.0
Tb Tb8 1 0.00000000 0.20289900 0.50000000 1.0
Tb Tb9 1 0.00000000 0.20289900 0.00000000 1.0
Tb Tb10 1 0.00000000 0.79710100 0.50000000 1.0
Tb Tb11 1 0.00000000 0.79710100 0.00000000 1.0
In In12 1 0.01352000 0.00000000 0.25000000 1.0
In In13 1 0.98648000 0.00000000 0.75000000 1.0
In In14 1 0.31073500 0.00000000 0.04730500 1.0
In In15 1 0.68926500 0.00000000 0.95269500 1.0
In In16 1 0.31073500 0.00000000 0.45269500 1.0
In In17 1 0.68926500 0.00000000 0.54730500 1.0
In In18 1 0.28810550 0.21789750 0.25000000 1.0
In In19 1 0.71189450 0.21789750 0.75000000 1.0
In In20 1 0.71189450 0.78210250 0.75000000 1.0
In In21 1 0.28810550 0.78210250 0.25000000 1.0
In In22 1 0.51352000 0.50000000 0.25000000 1.0
In In23 1 0.48648000 0.50000000 0.75000000 1.0
In In24 1 0.81073500 0.50000000 0.04730500 1.0
In In25 1 0.18926500 0.50000000 0.95269500 1.0
In In26 1 0.81073500 0.50000000 0.45269500 1.0
In In27 1 0.18926500 0.50000000 0.54730500 1.0
In In28 1 0.78810550 0.71789750 0.25000000 1.0
In In29 1 0.21189450 0.71789750 0.75000000 1.0
In In30 1 0.21189450 0.28210250 0.75000000 1.0
In In31 1 0.78810550 0.28210250 0.25000000 1.0
|
[
[
3.2037710578288014,
3.967130857486949,
7.78905075
],
[
1.882225668467874,
2.330701974439246,
2.5963502500000004
],
[
4.85991439459969,
1.2778239837649932,
5.1927005
],
[
4.85991439459969,
1.2778239837649932,
3.9447125050797327e-16
],
[
0.22608233169698475,
5.0200088481612015,
5.1927005
],
[
0.22608233169698475,
5.0200088481612015,
10.385401
],
[
0.06876267573953103,
0.08514669988764216,
7.78905075
],
[
5.0172340505571436,
6.212686132038553,
2.5963502500000017
],
[
1.5803971927457974,
1.9569570850285862,
9.894119605695
],
[
3.5055995335508783,
4.340875746897609,
0.49128139430500095
],
[
1.5803971927457974,
1.9569570850285862,
5.683981894304999
],
[
3.5055995335508783,
4.340875746897609,
4.701419105695
],
[
-0.2339508693596544,
3.1867223064531505,
7.78905075
],
[
1.921438597280887,
5.855674584462321,
2.5963502500000004
],
[
5.31994759565633,
3.1111105254730447,
2.5963502500000004
],
[
3.1645581290157874,
0.44215824746387444,
7.78905075
]
] |
[
[
6.442204410000001,
0,
3.944712505079732e-16
],
[
-1.356207683703327,
6.297832831926195,
3.9447125050797318e-16
],
[
0,
0,
10.385401
]
] |
[
65,
65,
65,
65,
65,
65,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.465509
| 0
| 0
| 63
| 63
|
[
"In",
"Tb"
] |
mp-557997
|
mp-557997
|
CaSeO3
|
# generated using pymatgen
data_CaSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85965800
_cell_length_b 6.53335900
_cell_length_c 8.27824433
_cell_angle_alpha 53.04137746
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSeO3
_chemical_formula_sum 'Ca4 Se4 O12'
_cell_volume 296.45720318
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.12586200 0.14948000 0.12351300 1
Ca Ca1 1 0.37413800 0.14948000 0.62351300 1
Ca Ca2 1 0.62586200 0.85052000 0.37648700 1
Ca Ca3 1 0.87413800 0.85052000 0.87648700 1
Se Se4 1 0.66147400 0.35223100 0.90470200 1
Se Se5 1 0.83852600 0.35223100 0.40470200 1
Se Se6 1 0.16147400 0.64776900 0.59529800 1
Se Se7 1 0.33852600 0.64776900 0.09529800 1
O O8 1 0.58114400 0.39991800 0.68642600 1
O O9 1 0.08114400 0.60008200 0.81357400 1
O O10 1 0.31406700 0.91522900 0.48083100 1
O O11 1 0.91885600 0.39991800 0.18642600 1
O O12 1 0.97053900 0.79130500 0.42686100 1
O O13 1 0.41885600 0.60008200 0.31357400 1
O O14 1 0.02946100 0.20869500 0.57313900 1
O O15 1 0.18593300 0.91522900 0.98083100 1
O O16 1 0.52946100 0.79130500 0.92686100 1
O O17 1 0.68593300 0.08477100 0.51916900 1
O O18 1 0.81406700 0.08477100 0.01916900 1
O O19 1 0.47053900 0.20869500 0.07313900 1
|
# generated using pymatgen
data_CaSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53335900
_cell_length_b 6.85965800
_cell_length_c 8.27824433
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.95862254
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSeO3
_chemical_formula_sum 'Ca4 Se4 O12'
_cell_volume 296.45720334
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.14948000 0.87413800 0.87648700 1.0
Ca Ca1 1 0.14948000 0.62586200 0.37648700 1.0
Ca Ca2 1 0.85052000 0.37413800 0.62351300 1.0
Ca Ca3 1 0.85052000 0.12586200 0.12351300 1.0
Se Se4 1 0.35223100 0.33852600 0.09529800 1.0
Se Se5 1 0.35223100 0.16147400 0.59529800 1.0
Se Se6 1 0.64776900 0.83852600 0.40470200 1.0
Se Se7 1 0.64776900 0.66147400 0.90470200 1.0
O O8 1 0.39991800 0.41885600 0.31357400 1.0
O O9 1 0.60008200 0.91885600 0.18642600 1.0
O O10 1 0.91522900 0.68593300 0.51916900 1.0
O O11 1 0.39991800 0.08114400 0.81357400 1.0
O O12 1 0.79130500 0.02946100 0.57313900 1.0
O O13 1 0.60008200 0.58114400 0.68642600 1.0
O O14 1 0.20869500 0.97053900 0.42686100 1.0
O O15 1 0.91522900 0.81406700 0.01916900 1.0
O O16 1 0.79130500 0.47053900 0.07313900 1.0
O O17 1 0.08477100 0.31406700 0.48083100 1.0
O O18 1 0.08477100 0.18593300 0.98083100 1.0
O O19 1 0.20869500 0.52946100 0.92686100 1.0
|
[
[
1.5913549132019031,
0.8170256500871137,
0.8633702751960001
],
[
4.079952914553594,
4.124473651864715,
2.5664587248040003
],
[
0.8972430881497897,
2.490422351690488,
4.293199275196
],
[
3.3858410895014814,
5.797870353468089,
5.9962877248040005
],
[
0.27077175196675674,
5.9845096442084,
4.537485415892
],
[
4.3155327506150645,
2.677061642430798,
5.752001584107999
],
[
0.6616632520883181,
3.937834361124405,
1.1076564158920001
],
[
4.706424250736626,
0.6303863593468039,
2.3221725841080003
],
[
-0.5040743920863274,
4.540636604136384,
3.986449088752
],
[
1.436509396141404,
5.3817074011964205,
0.5566200887520004
],
[
1.839350755386871,
3.1806470602854513,
2.154392209086
],
[
3.5406866065619806,
1.2331886023587824,
6.303037911248
],
[
0.7610915064049694,
2.823641122973578,
6.657565615662
],
[
5.481270394789711,
2.074259399418819,
2.8732089112480006
],
[
4.216104496298413,
3.7912548805816253,
0.20209238433800056
],
[
4.327948756738562,
6.488095062063054,
1.2754367909140008
],
[
3.2496895077566608,
6.13108912475118,
3.6319213843379994
],
[
3.1378452473165126,
3.4342489432697514,
4.705265790914
],
[
0.6492472459648211,
0.12680094149214965,
5.5842212090859995
],
[
1.7275064949467227,
0.4838068788040239,
3.2277366156619998
]
] |
[
[
6.533358999999999,
0,
4.000528593515276e-16
],
[
-1.5561629972966164,
6.614896003555203,
4.1610288914967304e-16
],
[
0,
0,
6.859658
]
] |
[
20,
20,
20,
20,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.306927
| 4.2634
| 0
| 14
| 14
|
[
"Ca",
"O",
"Se"
] |
mp-1213157
|
mp-1213157
|
CsSc(WO4)2
|
# generated using pymatgen
data_CsSc(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92725440
_cell_length_b 5.92725440
_cell_length_c 8.10579700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000446
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSc(WO4)2
_chemical_formula_sum 'Cs1 Sc1 W2 O8'
_cell_volume 246.62294001
_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 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1
W W2 1 0.33333300 0.66666700 0.27365400 1
W W3 1 0.66666700 0.33333300 0.72634600 1
O O4 1 0.16421300 0.83578700 0.34343100 1
O O5 1 0.83578700 0.16421300 0.65656900 1
O O6 1 0.16421300 0.32842600 0.34343100 1
O O7 1 0.83578700 0.67157400 0.65656900 1
O O8 1 0.67157400 0.83578700 0.34343100 1
O O9 1 0.32842600 0.16421300 0.65656900 1
O O10 1 0.33333300 0.66666700 0.05410600 1
O O11 1 0.66666700 0.33333300 0.94589400 1
|
# generated using pymatgen
data_CsSc(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92725440
_cell_length_b 5.92725440
_cell_length_c 8.10579700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSc(WO4)2
_chemical_formula_sum 'Cs1 Sc1 W2 O8'
_cell_volume 246.62295114
_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 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
W W2 1 0.33333333 0.66666667 0.27365400 1.0
W W3 1 0.66666667 0.33333333 0.72634600 1.0
O O4 1 0.16421300 0.83578700 0.34343100 1.0
O O5 1 0.83578700 0.16421300 0.65656900 1.0
O O6 1 0.16421300 0.32842600 0.34343100 1.0
O O7 1 0.83578700 0.67157400 0.65656900 1.0
O O8 1 0.67157400 0.83578700 0.34343100 1.0
O O9 1 0.32842600 0.16421300 0.65656900 1.0
O O10 1 0.33333333 0.66666667 0.05410600 1.0
O O11 1 0.66666667 0.33333333 0.94589400 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.0528985
],
[
2.9636270002133647,
1.7110510001466506,
5.887613227762001
],
[
5.948110892559374e-16,
3.4221020002933025,
2.2181837722380005
],
[
2.963627000213365,
3.4472920931174604,
5.322015030493001
],
[
9.807128768182498e-16,
1.685860907322492,
2.783781969507001
],
[
4.4672557586686175,
0.8429304536612459,
5.322015030493001
],
[
-1.5036287584552512,
4.290222546778708,
2.783781969507001
],
[
1.4599982417581125,
0.8429304536612454,
5.3220150304930005
],
[
1.5036287584552528,
4.290222546778707,
2.783781969507002
],
[
2.9636270002133647,
1.7110510001466506,
7.667224747518002
],
[
5.948110892559374e-16,
3.4221020002933025,
0.43857225248200077
]
] |
[
[
5.9272540004267285,
0,
1.6790544047828612e-15
],
[
-2.9636270002133642,
5.133153000439953,
3.6293965643460326e-16
],
[
0,
0,
8.105797
]
] |
[
55,
21,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.598138
| 4.1849
| 0
| 164
| 164
|
[
"Cs",
"O",
"Sc",
"W"
] |
mp-1183909
|
mp-1183909
|
Eu2AgRh
|
# generated using pymatgen
data_Eu2AgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17893633
_cell_length_b 5.17893633
_cell_length_c 5.17893633
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2AgRh
_chemical_formula_sum 'Eu2 Ag1 Rh1'
_cell_volume 98.22153529
_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 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Eu2AgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32412200
_cell_length_b 7.32412200
_cell_length_c 7.32412200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2AgRh
_chemical_formula_sum 'Eu8 Ag4 Rh4'
_cell_volume 392.88614059
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.48509042636215,
3.171437854715539,
7.768404495000001
],
[
1.4950301421207164,
1.057145951571846,
2.589468165
],
[
2.9900602842414337,
2.114291903143692,
5.178936330000001
],
[
0,
0,
0
]
] |
[
[
4.48509042636215,
0,
2.589468165000001
],
[
1.4950301421207164,
4.228583806287386,
2.5894681650000004
],
[
0,
0,
5.17893633
]
] |
[
63,
63,
47,
45
] |
[
1,
1,
1
] | -0.309742
| 0
| 0.037134
| 225
| 225
|
[
"Ag",
"Eu",
"Rh"
] |
mp-13445
|
mp-13445
|
Rb2As2Pt
|
# generated using pymatgen
data_Rb2As2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12346185
_cell_length_b 8.12346185
_cell_length_c 6.41497900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.47667456
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2As2Pt
_chemical_formula_sum 'Rb4 As4 Pt2'
_cell_volume 322.01343197
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20580900 0.79419100 0.75000000 1
Rb Rb1 1 0.58245200 0.41754800 0.75000000 1
Rb Rb2 1 0.79419100 0.20580900 0.25000000 1
Rb Rb3 1 0.41754800 0.58245200 0.25000000 1
As As4 1 0.07637500 0.28445100 0.75000000 1
As As5 1 0.28445100 0.07637500 0.25000000 1
As As6 1 0.92362500 0.71554900 0.25000000 1
As As7 1 0.71554900 0.92362500 0.75000000 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
Pt Pt9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Rb2As2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80493600
_cell_length_b 14.75314800
_cell_length_c 6.41497900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2As2Pt
_chemical_formula_sum 'Rb8 As8 Pt4'
_cell_volume 644.02686360
_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 0.50000000 0.29419100 0.25000000 1.0
Rb Rb1 1 0.00000000 0.41754800 0.25000000 1.0
Rb Rb2 1 0.00000000 0.20580900 0.75000000 1.0
Rb Rb3 1 0.50000000 0.08245200 0.75000000 1.0
Rb Rb4 1 0.00000000 0.79419100 0.25000000 1.0
Rb Rb5 1 0.50000000 0.91754800 0.25000000 1.0
Rb Rb6 1 0.50000000 0.70580900 0.75000000 1.0
Rb Rb7 1 0.00000000 0.58245200 0.75000000 1.0
As As8 1 0.81958700 0.10403800 0.25000000 1.0
As As9 1 0.31958700 0.39596200 0.75000000 1.0
As As10 1 0.68041300 0.39596200 0.75000000 1.0
As As11 1 0.18041300 0.10403800 0.25000000 1.0
As As12 1 0.31958700 0.60403800 0.25000000 1.0
As As13 1 0.81958700 0.89596200 0.75000000 1.0
As As14 1 0.18041300 0.89596200 0.75000000 1.0
As As15 1 0.68041300 0.60403800 0.25000000 1.0
Pt Pt16 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt17 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt18 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt19 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.6037447500000024,
4.907525492818805,
2.516087133538911
],
[
1.6037447500000015,
2.58014439155758,
5.593770766703105
],
[
4.811234250000001,
1.2717506420389364,
2.7571641289729545
],
[
4.811234250000002,
3.5991317433001613,
-0.32051950419123854
],
[
1.6037447500000022,
5.707333920057982,
-0.942228305968128
],
[
4.811234250000002,
4.421574859021322,
4.393699066432853
],
[
4.81123425,
0.47194221479975984,
6.215479568479994
],
[
1.6037447500000006,
1.7577012758364194,
0.8795521960790134
],
[
0,
0,
0
],
[
3.2074895,
0,
1.9640208747368721e-16
]
] |
[
[
6.414979,
0,
3.9280417494737443e-16
],
[
2.3657783191942652e-15,
6.179276134857742,
-2.8502105874881343
],
[
0,
0,
8.12346185
]
] |
[
37,
37,
37,
37,
33,
33,
33,
33,
78,
78
] |
[
1,
1,
1
] | -0.487255
| 0.8102
| 0
| 63
| 63
|
[
"As",
"Pt",
"Rb"
] |
mp-1104129
|
mp-1104129
|
Sn(Mo3Se4)2
|
# generated using pymatgen
data_Sn(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86148826
_cell_length_b 6.86148826
_cell_length_c 6.86148828
_cell_angle_alpha 89.51263082
_cell_angle_beta 89.51263082
_cell_angle_gamma 89.51263416
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn(Mo3Se4)2
_chemical_formula_sum 'Sn1 Mo6 Se8'
_cell_volume 323.00415146
_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
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.76183200 0.57793300 0.44087300 1
Mo Mo2 1 0.44087300 0.76183200 0.57793300 1
Mo Mo3 1 0.57793300 0.44087300 0.76183200 1
Mo Mo4 1 0.23816800 0.42206700 0.55912700 1
Mo Mo5 1 0.55912700 0.23816800 0.42206700 1
Mo Mo6 1 0.42206700 0.55912700 0.23816800 1
Se Se7 1 0.75992500 0.75992500 0.75992500 1
Se Se8 1 0.24007500 0.24007500 0.24007500 1
Se Se9 1 0.25271400 0.62240400 0.87706100 1
Se Se10 1 0.87706100 0.25271400 0.62240400 1
Se Se11 1 0.62240400 0.87706100 0.25271400 1
Se Se12 1 0.74728600 0.37759600 0.12293900 1
Se Se13 1 0.12293900 0.74728600 0.37759600 1
Se Se14 1 0.37759600 0.12293900 0.74728600 1
|
# generated using pymatgen
data_Sn(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66225186
_cell_length_b 9.66225186
_cell_length_c 11.98510996
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn(Mo3Se4)2
_chemical_formula_sum 'Sn3 Mo18 Se24'
_cell_volume 969.01246145
_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
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.66666667 0.33333333 0.33333333 1.0
Sn Sn2 1 0.33333333 0.66666667 0.66666667 1.0
Mo Mo3 1 0.50161933 0.81933967 0.26021267 1.0
Mo Mo4 1 0.18066033 0.68227967 0.26021267 1.0
Mo Mo5 1 0.31772033 0.49838067 0.26021267 1.0
Mo Mo6 1 0.16504733 0.51399367 0.07312067 1.0
Mo Mo7 1 0.48600633 0.65105367 0.07312067 1.0
Mo Mo8 1 0.34894633 0.83495267 0.07312067 1.0
Mo Mo9 1 0.16828600 0.15267300 0.59354600 1.0
Mo Mo10 1 0.84732700 0.01561300 0.59354600 1.0
Mo Mo11 1 0.98438700 0.83171400 0.59354600 1.0
Mo Mo12 1 0.83171400 0.84732700 0.40645400 1.0
Mo Mo13 1 0.15267300 0.98438700 0.40645400 1.0
Mo Mo14 1 0.01561300 0.16828600 0.40645400 1.0
Mo Mo15 1 0.83495267 0.48600633 0.92687933 1.0
Mo Mo16 1 0.51399367 0.34894633 0.92687933 1.0
Mo Mo17 1 0.65105367 0.16504733 0.92687933 1.0
Mo Mo18 1 0.49838067 0.18066033 0.73978733 1.0
Mo Mo19 1 0.81933967 0.31772033 0.73978733 1.0
Mo Mo20 1 0.68227967 0.50161933 0.73978733 1.0
Se Se21 1 0.33333333 0.66666667 0.42659167 1.0
Se Se22 1 0.33333333 0.66666667 0.90674167 1.0
Se Se23 1 0.00198767 0.37366533 0.25072633 1.0
Se Se24 1 0.62633467 0.62832233 0.25072633 1.0
Se Se25 1 0.37167767 0.99801233 0.25072633 1.0
Se Se26 1 0.66467900 0.95966800 0.08260700 1.0
Se Se27 1 0.04033200 0.70501100 0.08260700 1.0
Se Se28 1 0.29498900 0.33532100 0.08260700 1.0
Se Se29 1 0.00000000 0.00000000 0.75992500 1.0
Se Se30 1 0.00000000 0.00000000 0.24007500 1.0
Se Se31 1 0.66865433 0.70699867 0.58405967 1.0
Se Se32 1 0.29300133 0.96165567 0.58405967 1.0
Se Se33 1 0.03834433 0.33134567 0.58405967 1.0
Se Se34 1 0.33134567 0.29300133 0.41594033 1.0
Se Se35 1 0.70699867 0.03834433 0.41594033 1.0
Se Se36 1 0.96165567 0.66865433 0.41594033 1.0
Se Se37 1 0.66666667 0.33333333 0.09325833 1.0
Se Se38 1 0.66666667 0.33333333 0.57340833 1.0
Se Se39 1 0.33532100 0.04033200 0.91739300 1.0
Se Se40 1 0.95966800 0.29498900 0.91739300 1.0
Se Se41 1 0.70501100 0.66467900 0.91739300 1.0
Se Se42 1 0.99801233 0.62633467 0.74927367 1.0
Se Se43 1 0.37366533 0.37167767 0.74927367 1.0
Se Se44 1 0.62832233 0.00198767 0.74927367 1.0
|
[
[
0,
0,
0
],
[
2.909685707334884,
1.6340696904043261,
3.8749776207947626
],
[
1.666484330280991,
3.8361680989331015,
2.942541470859069
],
[
3.860729446737485,
2.89579999000656,
1.6914538046032392
],
[
4.009424027389799,
5.2269262889225585,
3.103239591367885
],
[
5.252625404443693,
3.0248278803937803,
4.035675741303579
],
[
3.058380287987198,
3.9651959893203235,
5.286763407559409
],
[
1.6611052695640285,
1.6471536097369024,
1.675295497209948
],
[
5.258004465160655,
5.213842369589981,
5.3029217149527
],
[
2.634022011019248,
5.12712624140727,
0.9091976449894116
],
[
5.134423059866144,
0.8434839847024685,
2.6416607460705
],
[
0.8653653574084977,
2.5906846378099146,
5.1567075888380955
],
[
4.285087723705435,
1.7338697379196146,
6.069019567173236
],
[
1.784686674858539,
6.017511994624415,
4.336556466092148
],
[
6.053744377316186,
4.27031134151697,
1.8215096233245527
]
] |
[
[
6.861240028684091,
0,
0.058364466081324284
],
[
0.05786970604059195,
6.860995979326883,
0.058364466081324284
],
[
0,
0,
6.86148828
]
] |
[
50,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.7361
| 0
| 0.054078
| 148
| 148
|
[
"Mo",
"Se",
"Sn"
] |
mp-769364
|
mp-769364
|
Dy(BiO2)3
|
# generated using pymatgen
data_Dy(BiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00729643
_cell_length_b 7.00729643
_cell_length_c 7.00729630
_cell_angle_alpha 92.75440379
_cell_angle_beta 92.75440379
_cell_angle_gamma 92.75441124
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(BiO2)3
_chemical_formula_sum 'Dy2 Bi6 O12'
_cell_volume 342.84145526
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
Bi Bi2 1 0.55337900 0.06814500 0.25057300 1
Bi Bi3 1 0.06814500 0.25057300 0.55337900 1
Bi Bi4 1 0.74942700 0.44662100 0.93185500 1
Bi Bi5 1 0.25057300 0.55337900 0.06814500 1
Bi Bi6 1 0.93185500 0.74942700 0.44662100 1
Bi Bi7 1 0.44662100 0.93185500 0.74942700 1
O O8 1 0.69154800 0.07257500 0.92503300 1
O O9 1 0.92742500 0.07496700 0.30845200 1
O O10 1 0.40023700 0.18787200 0.52619300 1
O O11 1 0.07496700 0.30845200 0.92742500 1
O O12 1 0.52619300 0.40023700 0.18787200 1
O O13 1 0.81212800 0.47380700 0.59976300 1
O O14 1 0.18787200 0.52619300 0.40023700 1
O O15 1 0.47380700 0.59976300 0.81212800 1
O O16 1 0.92503300 0.69154800 0.07257500 1
O O17 1 0.59976300 0.81212800 0.47380700 1
O O18 1 0.07257500 0.92503300 0.69154800 1
O O19 1 0.30845200 0.92742500 0.07496700 1
|
# generated using pymatgen
data_Dy(BiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14512764
_cell_length_b 10.14512764
_cell_length_c 11.53902017
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(BiO2)3
_chemical_formula_sum 'Dy6 Bi18 O36'
_cell_volume 1028.52439122
_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
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.66666667 0.33333333 0.33333333 1.0
Dy Dy3 1 0.66666667 0.33333333 0.83333333 1.0
Dy Dy4 1 0.33333333 0.66666667 0.66666667 1.0
Dy Dy5 1 0.33333333 0.66666667 0.16666667 1.0
Bi Bi6 1 0.26268000 0.04012600 0.29069900 1.0
Bi Bi7 1 0.77744600 0.73732000 0.29069900 1.0
Bi Bi8 1 0.04012600 0.77744600 0.70930100 1.0
Bi Bi9 1 0.95987400 0.22255400 0.29069900 1.0
Bi Bi10 1 0.22255400 0.26268000 0.70930100 1.0
Bi Bi11 1 0.73732000 0.95987400 0.70930100 1.0
Bi Bi12 1 0.92934667 0.37345933 0.62403233 1.0
Bi Bi13 1 0.44411267 0.07065333 0.62403233 1.0
Bi Bi14 1 0.70679267 0.11077933 0.04263433 1.0
Bi Bi15 1 0.62654067 0.55588733 0.62403233 1.0
Bi Bi16 1 0.88922067 0.59601333 0.04263433 1.0
Bi Bi17 1 0.40398667 0.29320733 0.04263433 1.0
Bi Bi18 1 0.59601333 0.70679267 0.95736567 1.0
Bi Bi19 1 0.11077933 0.40398667 0.95736567 1.0
Bi Bi20 1 0.37345933 0.44411267 0.37596767 1.0
Bi Bi21 1 0.29320733 0.88922067 0.95736567 1.0
Bi Bi22 1 0.55588733 0.92934667 0.37596767 1.0
Bi Bi23 1 0.07065333 0.62654067 0.37596767 1.0
O O24 1 0.12849600 0.63801900 0.56305200 1.0
O O25 1 0.49047700 0.12849600 0.43694800 1.0
O O26 1 0.02880300 0.84524100 0.37143400 1.0
O O27 1 0.63801900 0.50952300 0.43694800 1.0
O O28 1 0.15475900 0.18356200 0.37143400 1.0
O O29 1 0.18356200 0.02880300 0.62856600 1.0
O O30 1 0.81643800 0.97119700 0.37143400 1.0
O O31 1 0.84524100 0.81643800 0.62856600 1.0
O O32 1 0.36198100 0.49047700 0.56305200 1.0
O O33 1 0.97119700 0.15475900 0.62856600 1.0
O O34 1 0.50952300 0.87150400 0.56305200 1.0
O O35 1 0.87150400 0.36198100 0.43694800 1.0
O O36 1 0.79516267 0.97135233 0.89638533 1.0
O O37 1 0.15714367 0.46182933 0.77028133 1.0
O O38 1 0.69546967 0.17857433 0.70476733 1.0
O O39 1 0.30468567 0.84285633 0.77028133 1.0
O O40 1 0.82142567 0.51689533 0.70476733 1.0
O O41 1 0.85022867 0.36213633 0.96189933 1.0
O O42 1 0.48310467 0.30453033 0.70476733 1.0
O O43 1 0.51190767 0.14977133 0.96189933 1.0
O O44 1 0.02864767 0.82381033 0.89638533 1.0
O O45 1 0.63786367 0.48809233 0.96189933 1.0
O O46 1 0.17618967 0.20483733 0.89638533 1.0
O O47 1 0.53817067 0.69531433 0.77028133 1.0
O O48 1 0.46182933 0.30468567 0.22971867 1.0
O O49 1 0.82381033 0.79516267 0.10361467 1.0
O O50 1 0.36213633 0.51190767 0.03810067 1.0
O O51 1 0.97135233 0.17618967 0.10361467 1.0
O O52 1 0.48809233 0.85022867 0.03810067 1.0
O O53 1 0.51689533 0.69546967 0.29523267 1.0
O O54 1 0.14977133 0.63786367 0.03810067 1.0
O O55 1 0.17857433 0.48310467 0.29523267 1.0
O O56 1 0.69531433 0.15714367 0.22971867 1.0
O O57 1 0.30453033 0.82142567 0.29523267 1.0
O O58 1 0.84285633 0.53817067 0.22971867 1.0
O O59 1 0.20483733 0.02864767 0.10361467 1.0
|
[
[
0,
0,
0
],
[
3.3229375332473547,
3.495138542258433,
3.1669132172762358
],
[
6.364437603871108,
3.1220045417640074,
4.787276021098776
],
[
4.916141693458536,
6.513924652592464,
2.5634592996426244
],
[
3.784676872205061,
1.751574699898646,
0.20679348373036502
],
[
2.861198194289649,
5.238702384618222,
6.127032950822107
],
[
1.729733373036176,
0.4763524319244027,
3.7703671349098475
],
[
0.28143746262360214,
3.8682725427528593,
1.5465504134536954
],
[
6.3822498171943165,
2.156164947273396,
0.10915302327225314
],
[
6.448849159673095,
0.507319359408812,
4.509952278907711
],
[
5.472335260633257,
4.19250955504109,
2.8446730171158117
],
[
4.513445334846449,
6.46623698232189,
-0.03580476530501599
],
[
4.030453472631618,
3.3120422145836828,
5.329313007802148
],
[
3.616550478620644,
1.313277336422353,
2.564128619487705
],
[
3.0293245878740667,
5.676999748094513,
3.7696978150647666
],
[
2.6154215938630925,
3.6782348699331826,
1.0045134267503242
],
[
2.1324297316482617,
0.524040102194976,
6.369631199857487
],
[
1.1735398058614532,
2.797767529475777,
3.4891534174366607
],
[
0.19702590682161494,
6.482957725108055,
1.8238741556447609
],
[
0.26362524930039416,
4.83411213724347,
6.224673411280219
]
] |
[
[
6.999200871740593,
0,
-0.3367349327237643
],
[
-0.3533258052458828,
6.990277084516866,
-0.3367349327237643
],
[
0,
0,
7.0072963
]
] |
[
66,
66,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.189051
| 2.0953
| 0.044665
| 148
| 148
|
[
"Bi",
"Dy",
"O"
] |
mp-1102075
|
mp-1102075
|
TbH2ClO2
|
# generated using pymatgen
data_TbH2ClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71560700
_cell_length_b 6.18210600
_cell_length_c 6.73061132
_cell_angle_alpha 69.97060653
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbH2ClO2
_chemical_formula_sum 'Tb2 H4 Cl2 O4'
_cell_volume 145.25309365
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.70234900 0.12151400 1
Tb Tb1 1 0.75000000 0.29765100 0.87848600 1
H H2 1 0.75000000 0.88239500 0.77591200 1
H H3 1 0.25000000 0.11760500 0.22408800 1
H H4 1 0.75000000 0.31931700 0.30253600 1
H H5 1 0.25000000 0.68068300 0.69746400 1
Cl Cl6 1 0.75000000 0.75757100 0.43245900 1
Cl Cl7 1 0.25000000 0.24242900 0.56754100 1
O O8 1 0.75000000 0.89796500 0.91502200 1
O O9 1 0.25000000 0.10203500 0.08497800 1
O O10 1 0.75000000 0.43720200 0.16195800 1
O O11 1 0.25000000 0.56279800 0.83804200 1
|
# generated using pymatgen
data_TbH2ClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18210600
_cell_length_b 3.71560700
_cell_length_c 6.73061132
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.02939347
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbH2ClO2
_chemical_formula_sum 'Tb2 H4 Cl2 O4'
_cell_volume 145.25309366
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.29765100 0.75000000 0.12151400 1.0
Tb Tb1 1 0.70234900 0.25000000 0.87848600 1.0
H H2 1 0.11760500 0.25000000 0.77591200 1.0
H H3 1 0.88239500 0.75000000 0.22408800 1.0
H H4 1 0.68068300 0.25000000 0.30253600 1.0
H H5 1 0.31931700 0.75000000 0.69746400 1.0
Cl Cl6 1 0.24242900 0.25000000 0.43245900 1.0
Cl Cl7 1 0.75757100 0.75000000 0.56754100 1.0
O O8 1 0.10203500 0.25000000 0.91502200 1.0
O O9 1 0.89796500 0.75000000 0.08497800 1.0
O O10 1 0.56279800 0.25000000 0.16195800 1.0
O O11 1 0.43720200 0.75000000 0.83804200 1.0
|
[
[
2.78670525,
1.7288147248905534,
0.18762181968477606
],
[
0.9289017499999997,
4.0793791830437485,
4.425604763648108
],
[
0.9289017500000004,
0.6830726445426133,
4.9733470585681046
],
[
2.7867052499999994,
5.125121263391688,
-0.3601204752352199
],
[
0.9289017499999997,
3.9535388538344436,
0.5949844315987375
],
[
2.78670525,
1.854655054099857,
4.018242151734146
],
[
0.9289017500000003,
1.4080746409066047,
2.3973979765104074
],
[
2.7867052499999994,
4.400119267027696,
2.2158286068224764
],
[
0.9289017500000004,
0.5926390653960764,
5.942610079643211
],
[
2.7867052499999994,
5.215554842538225,
-1.3293834963103268
],
[
0.9289017499999997,
3.2688399149976095,
-0.10158354686222001
],
[
2.78670525,
2.539353992936692,
4.714810130195103
]
] |
[
[
3.715607,
0,
2.2751531097197495e-16
],
[
-3.556493039089449e-16,
5.808193907934301,
-2.117384736667116
],
[
0,
0,
6.73061132
]
] |
[
65,
65,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.425311
| 4.962
| 0
| 11
| 11
|
[
"Cl",
"H",
"O",
"Tb"
] |
mp-12387
|
mp-12387
|
YbAsO4
|
# generated using pymatgen
data_YbAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03281977
_cell_length_b 6.03281977
_cell_length_c 6.03281977
_cell_angle_alpha 106.46926127
_cell_angle_beta 106.46926127
_cell_angle_gamma 115.65798388
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAsO4
_chemical_formula_sum 'Yb2 As2 O8'
_cell_volume 167.52665566
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.00000000 1
Yb Yb1 1 0.75000000 0.25000000 0.50000000 1
As As2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.83122900 0.01566300 0.18443500 1
O O5 1 0.89679400 0.58122900 0.31556500 1
O O6 1 0.26566300 0.58122900 0.68443500 1
O O7 1 0.83122900 0.64679400 0.81556500 1
O O8 1 0.35320600 0.16877100 0.18443500 1
O O9 1 0.41877100 0.73433700 0.31556500 1
O O10 1 0.41877100 0.10320600 0.68443500 1
O O11 1 0.98433700 0.16877100 0.81556500 1
|
# generated using pymatgen
data_YbAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22176200
_cell_length_b 7.22176200
_cell_length_c 6.42432600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAsO4
_chemical_formula_sum 'Yb4 As4 O16'
_cell_volume 335.05331198
_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 0.50000000 0.00000000 0.75000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb2 1 0.00000000 0.50000000 0.25000000 1.0
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
As As5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.50000000 0.50000000 0.50000000 1.0
As As7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.18443450 0.50000000 0.91877150 1.0
O O9 1 0.50000000 0.31556550 0.66877150 1.0
O O10 1 0.00000000 0.18443450 0.16877150 1.0
O O11 1 0.81556550 0.50000000 0.91877150 1.0
O O12 1 0.50000000 0.18443450 0.08122850 1.0
O O13 1 0.81556550 0.00000000 0.83122850 1.0
O O14 1 0.68443450 0.50000000 0.33122850 1.0
O O15 1 0.50000000 0.81556550 0.08122850 1.0
O O16 1 0.68443450 0.00000000 0.41877150 1.0
O O17 1 0.00000000 0.81556550 0.16877150 1.0
O O18 1 0.50000000 0.68443450 0.66877150 1.0
O O19 1 0.31556550 0.00000000 0.41877150 1.0
O O20 1 0.00000000 0.68443450 0.58122850 1.0
O O21 1 0.31556550 0.50000000 0.33122850 1.0
O O22 1 0.18443450 0.00000000 0.83122850 1.0
O O23 1 0.00000000 0.31556550 0.58122850 1.0
|
[
[
1.2778637011132423,
2.3999782681553086,
-1.7103098627639106
],
[
-0.9758569746892809,
3.599967402232963,
1.3061000222933645
],
[
3.5315843769157644,
1.1999891340776545,
1.3061000221788137
],
[
0,
0,
0
],
[
-0.16431448456728975,
1.6953734483641272,
0.2199146702453896
],
[
-0.7553752690032595,
2.010082598667333,
3.236330588080181
],
[
2.895906864646235,
2.0100873986238703,
-0.06842089203815863
],
[
-2.202597827122182,
4.724770017125848,
2.9479863808913684
],
[
1.05738199542722,
3.9898630717209387,
2.392279341449273
],
[
0.46632121099125123,
4.304572222024144,
-0.6241245107159354
],
[
2.5046045535461428,
1.275175653262424,
2.680623548638085
],
[
-2.5939001382222746,
3.9898582717644016,
-0.3357889484323873
]
] |
[
[
5.785305052718287,
0,
-1.7103098628784614
],
[
-3.229577650491803,
4.799956536310618,
-1.7103098626493605
],
[
0,
0,
6.03281977
]
] |
[
70,
70,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.279985
| 0
| 0
| 141
| 141
|
[
"As",
"O",
"Yb"
] |
mp-1102691
|
mp-1102691
|
LuAlPt
|
# generated using pymatgen
data_LuAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38979200
_cell_length_b 6.77984800
_cell_length_c 7.68752700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAlPt
_chemical_formula_sum 'Lu4 Al4 Pt4'
_cell_volume 228.79712039
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.03125700 0.68003800 1
Lu Lu1 1 0.25000000 0.53125700 0.81996200 1
Lu Lu2 1 0.75000000 0.96874300 0.31996200 1
Lu Lu3 1 0.75000000 0.46874300 0.18003800 1
Al Al4 1 0.25000000 0.14640200 0.06257000 1
Al Al5 1 0.25000000 0.64640200 0.43743000 1
Al Al6 1 0.75000000 0.85359800 0.93743000 1
Al Al7 1 0.75000000 0.35359800 0.56257000 1
Pt Pt8 1 0.25000000 0.27146700 0.38186400 1
Pt Pt9 1 0.25000000 0.77146700 0.11813600 1
Pt Pt10 1 0.75000000 0.72853300 0.61813600 1
Pt Pt11 1 0.75000000 0.22853300 0.88186400 1
|
# generated using pymatgen
data_LuAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38979200
_cell_length_b 6.77984800
_cell_length_c 7.68752700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAlPt
_chemical_formula_sum 'Lu4 Al4 Pt4'
_cell_volume 228.79712039
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.03125700 0.31996200 1.0
Lu Lu1 1 0.25000000 0.53125700 0.18003800 1.0
Lu Lu2 1 0.75000000 0.96874300 0.68003800 1.0
Lu Lu3 1 0.75000000 0.46874300 0.81996200 1.0
Al Al4 1 0.25000000 0.14640200 0.93743000 1.0
Al Al5 1 0.25000000 0.64640200 0.56257000 1.0
Al Al6 1 0.75000000 0.85359800 0.06257000 1.0
Al Al7 1 0.75000000 0.35359800 0.43743000 1.0
Pt Pt8 1 0.25000000 0.27146700 0.61813600 1.0
Pt Pt9 1 0.25000000 0.77146700 0.88186400 1.0
Pt Pt10 1 0.75000000 0.72853300 0.38186400 1.0
Pt Pt11 1 0.75000000 0.22853300 0.11813600 1.0
|
[
[
1.097448,
0.211917708936,
5.227810486026001
],
[
1.0974479999999998,
3.601841708936,
6.303480013974
],
[
3.2923439999999995,
6.567930291064,
2.459716513974001
],
[
3.292344,
3.1780062910640003,
1.3840469860260005
],
[
1.097448,
0.992583306896,
0.48100856439000017
],
[
1.0974479999999998,
4.3825073068960005,
3.3627549356100004
],
[
3.2923439999999995,
5.787264693104,
7.2065184356100005
],
[
3.292344,
2.397340693104,
4.32477206439
],
[
1.0974479999999998,
1.8405049970160001,
2.935589810328
],
[
1.0974479999999998,
5.230428997016,
0.9081736896720004
],
[
3.2923439999999995,
4.939343002984,
4.751937189672001
],
[
3.292344,
1.549419002984,
6.779353310328
]
] |
[
[
4.389792,
0,
2.687972360861329e-16
],
[
-4.1514595759527925e-16,
6.779848,
4.1514595759527925e-16
],
[
0,
0,
7.687527
]
] |
[
71,
71,
71,
71,
13,
13,
13,
13,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.182804
| 0
| 0
| 62
| 62
|
[
"Al",
"Lu",
"Pt"
] |
mp-1020019
|
mp-1020019
|
Li2PNO2
|
# generated using pymatgen
data_Li2PNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33040158
_cell_length_b 5.33040158
_cell_length_c 4.74896900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.37199437
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PNO2
_chemical_formula_sum 'Li4 P2 N2 O4'
_cell_volume 118.72525363
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32513600 0.99379300 0.50155600 1
Li Li1 1 0.99379300 0.32513600 0.50155600 1
Li Li2 1 0.67486400 0.00620700 0.00155600 1
Li Li3 1 0.00620700 0.67486400 0.00155600 1
P P4 1 0.65375000 0.65375000 0.49851100 1
P P5 1 0.34625000 0.34625000 0.99851100 1
N N6 1 0.38700000 0.38700000 0.34117600 1
N N7 1 0.61300000 0.61300000 0.84117600 1
O O8 1 0.94449700 0.66640300 0.41910100 1
O O9 1 0.66640300 0.94449700 0.41910100 1
O O10 1 0.05550300 0.33359700 0.91910100 1
O O11 1 0.33359700 0.05550300 0.91910100 1
|
# generated using pymatgen
data_Li2PNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46102601
_cell_length_b 9.15586801
_cell_length_c 4.74896900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PNO2
_chemical_formula_sum 'Li8 P4 N4 O8'
_cell_volume 237.45050770
_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 0.65946450 0.66567150 0.50155600 1.0
Li Li1 1 0.65946450 0.33432850 0.50155600 1.0
Li Li2 1 0.34053550 0.33432850 0.00155600 1.0
Li Li3 1 0.34053550 0.66567150 0.00155600 1.0
Li Li4 1 0.15946450 0.16567150 0.50155600 1.0
Li Li5 1 0.15946450 0.83432850 0.50155600 1.0
Li Li6 1 0.84053550 0.83432850 0.00155600 1.0
Li Li7 1 0.84053550 0.16567150 0.00155600 1.0
P P8 1 0.65375000 0.00000000 0.49851100 1.0
P P9 1 0.34625000 0.00000000 0.99851100 1.0
P P10 1 0.15375000 0.50000000 0.49851100 1.0
P P11 1 0.84625000 0.50000000 0.99851100 1.0
N N12 1 0.38700000 0.00000000 0.34117600 1.0
N N13 1 0.61300000 0.00000000 0.84117600 1.0
N N14 1 0.88700000 0.50000000 0.34117600 1.0
N N15 1 0.11300000 0.50000000 0.84117600 1.0
O O16 1 0.80545000 0.13904700 0.41910100 1.0
O O17 1 0.80545000 0.86095300 0.41910100 1.0
O O18 1 0.19455000 0.86095300 0.91910100 1.0
O O19 1 0.19455000 0.13904700 0.91910100 1.0
O O20 1 0.30545000 0.63904700 0.41910100 1.0
O O21 1 0.30545000 0.36095300 0.41910100 1.0
O O22 1 0.69455000 0.36095300 0.91910100 1.0
O O23 1 0.69455000 0.63904700 0.91910100 1.0
|
[
[
2.3670951042359993,
4.661007229914884,
-0.7841482236666021
],
[
2.367095104236,
1.5249264652755712,
4.4737541404843055
],
[
4.741579604236,
0.029111567374776926,
3.5815739507661677
],
[
4.741579604236,
3.16519233201409,
-1.676328413384739
],
[
2.3815557148410003,
3.066165163728116,
1.8288170690913412
],
[
0.00707121484100025,
1.6239536335615452,
0.9686086580082245
],
[
3.1287347524560003,
1.815075974551099,
1.082603756387532
],
[
0.7542502524560001,
2.8750428227385623,
1.714821970712033
],
[
2.758671343131,
3.1255092368702218,
3.346565593804852
],
[
2.7586713431309997,
4.429803133683693,
1.159807509979838
],
[
0.38418684313100065,
1.564609560419439,
-0.5491398667052864
],
[
0.38418684313100077,
0.26031566360596803,
1.6376182171197273
]
] |
[
[
4.748969,
0,
2.907904842550003e-16
],
[
-2.8718694863608084e-16,
4.690118797289661,
-2.5329758529004356
],
[
0,
0,
5.33040158
]
] |
[
3,
3,
3,
3,
15,
15,
7,
7,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.173641
| 5.5966
| 0
| 36
| 36
|
[
"Li",
"P",
"N",
"O"
] |
mp-1190137
|
mp-1190137
|
Tb5CuBi3
|
# generated using pymatgen
data_Tb5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34038638
_cell_length_b 9.34038638
_cell_length_c 6.41715400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000272
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5CuBi3
_chemical_formula_sum 'Tb10 Cu2 Bi6'
_cell_volume 484.84482620
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.66666700 0.33333300 0.50000000 1
Tb Tb1 1 0.33333300 0.66666700 0.50000000 1
Tb Tb2 1 0.33333300 0.66666700 0.00000000 1
Tb Tb3 1 0.66666700 0.33333300 0.00000000 1
Tb Tb4 1 0.74423500 0.74423500 0.25000000 1
Tb Tb5 1 0.25576500 0.00000000 0.25000000 1
Tb Tb6 1 0.00000000 0.25576500 0.25000000 1
Tb Tb7 1 0.25576500 0.25576500 0.75000000 1
Tb Tb8 1 0.74423500 0.00000000 0.75000000 1
Tb Tb9 1 0.00000000 0.74423500 0.75000000 1
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1
Cu Cu11 1 0.00000000 0.00000000 0.00000000 1
Bi Bi12 1 0.38513500 0.38513500 0.25000000 1
Bi Bi13 1 0.61486500 0.00000000 0.25000000 1
Bi Bi14 1 0.00000000 0.61486500 0.25000000 1
Bi Bi15 1 0.61486500 0.61486500 0.75000000 1
Bi Bi16 1 0.38513500 0.00000000 0.75000000 1
Bi Bi17 1 0.00000000 0.38513500 0.75000000 1
|
# generated using pymatgen
data_Tb5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34038638
_cell_length_b 9.34038638
_cell_length_c 6.41715400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5CuBi3
_chemical_formula_sum 'Tb10 Cu2 Bi6'
_cell_volume 484.84483911
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.66666667 0.33333333 0.50000000 1.0
Tb Tb1 1 0.33333333 0.66666667 0.50000000 1.0
Tb Tb2 1 0.33333333 0.66666667 0.00000000 1.0
Tb Tb3 1 0.66666667 0.33333333 0.00000000 1.0
Tb Tb4 1 0.74423500 0.74423500 0.25000000 1.0
Tb Tb5 1 0.25576500 0.00000000 0.25000000 1.0
Tb Tb6 1 0.00000000 0.25576500 0.25000000 1.0
Tb Tb7 1 0.25576500 0.25576500 0.75000000 1.0
Tb Tb8 1 0.74423500 0.00000000 0.75000000 1.0
Tb Tb9 1 0.00000000 0.74423500 0.75000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.38513500 0.38513500 0.25000000 1.0
Bi Bi13 1 0.61486500 0.00000000 0.25000000 1.0
Bi Bi14 1 0.00000000 0.61486500 0.25000000 1.0
Bi Bi15 1 0.61486500 0.61486500 0.75000000 1.0
Bi Bi16 1 0.38513500 0.00000000 0.75000000 1.0
Bi Bi17 1 0.00000000 0.38513500 0.75000000 1.0
|
[
[
3.208577000000001,
2.69633722151143,
4.670193318003098
],
[
3.2085770000000022,
5.39267444302286,
2.560061978455229e-7
],
[
6.417154000000002,
5.39267444302286,
2.560061978455229e-7
],
[
6.417154000000001,
2.69633722151143,
4.670193318003098
],
[
4.812865500000001,
2.068886068379612,
8.145914516975788
],
[
4.812865500000003,
6.020125596154676,
3.4757215145528098
],
[
4.8128655,
5.892138384468078e-17,
2.3889439224807005
],
[
1.6042885000000022,
6.020125596154676,
5.864665437033509
],
[
1.6042885000000016,
2.068886068379612,
1.194472059456487
],
[
1.6042885000000038,
8.089011664534288,
2.281249651528598
],
[
3.208577,
0,
1.9646867764339086e-16
],
[
0,
0,
0
],
[
4.812865500000002,
4.973650157113875,
6.4688482803445275
],
[
4.812865500000001,
3.115361507420414,
1.7986550021260694
],
[
4.8128655,
2.090016373107011e-17,
5.743076671538701
],
[
1.6042885000000011,
3.115361507420414,
7.541731673664771
],
[
1.604288500000002,
4.973650157113875,
2.8715385718832267
],
[
1.6042885000000031,
8.089011664534288,
-1.0728830975294021
]
] |
[
[
6.417154,
0,
3.929373552867817e-16
],
[
3.096933686409096e-15,
8.089011664534288,
-4.670192805990703
],
[
0,
0,
9.34038638
]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
29,
29,
83,
83,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.648481
| 0
| 0.011262
| 193
| 193
|
[
"Bi",
"Cu",
"Tb"
] |
mp-1219068
|
mp-1219068
|
SmFeCo
|
# generated using pymatgen
data_SmFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19518442
_cell_length_b 5.19518442
_cell_length_c 5.19518442
_cell_angle_alpha 120.34166579
_cell_angle_beta 117.32457090
_cell_angle_gamma 92.05243307
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmFeCo
_chemical_formula_sum 'Sm2 Fe2 Co2'
_cell_volume 100.74397773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12431800 0.87431800 0.25000000 1
Sm Sm1 1 0.87568200 0.12568200 0.75000000 1
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1
Co Co4 1 0.50000000 0.50000000 0.00000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SmFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16833200
_cell_length_b 5.40383800
_cell_length_c 7.21433600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmFeCo
_chemical_formula_sum 'Sm4 Fe4 Co4'
_cell_volume 201.48795524
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.75000000 0.37431800 1.0
Sm Sm1 1 0.50000000 0.25000000 0.62568200 1.0
Sm Sm2 1 0.00000000 0.25000000 0.87431800 1.0
Sm Sm3 1 0.00000000 0.75000000 0.12568200 1.0
Fe Fe4 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.75000000 0.75000000 1.0
Co Co8 1 0.00000000 0.00000000 0.50000000 1.0
Co Co9 1 0.50000000 0.00000000 0.00000000 1.0
Co Co10 1 0.50000000 0.50000000 0.00000000 1.0
Co Co11 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
4.525478665757598,
1.62484688540389,
7.692941339263521
],
[
1.5695654552796812,
2.7002123013654797,
2.457800833016157
],
[
4.4835918390931875,
8.589977678200327e-18,
5.168401394389363
],
[
2.2417959195465933,
1.633821940952703e-16,
3.8829968022245716
],
[
3.0475220605186393,
2.1625295933846846,
5.075371086139839
],
[
2.2417959195465937,
6.007395707519794e-17,
1.2854045921647919
]
] |
[
[
4.4835918390931875,
0,
2.5708091843295837
],
[
1.6114522819440913,
4.325059186769369,
2.384748567830535
],
[
0,
0,
5.19518442011956
]
] |
[
62,
62,
26,
26,
27,
27
] |
[
1,
1,
1
] | -0.052093
| 0
| 0.029704
| 74
| 74
|
[
"Co",
"Fe",
"Sm"
] |
mp-634117
|
mp-634117
|
BH3
|
# generated using pymatgen
data_BH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61943200
_cell_length_b 4.31050900
_cell_length_c 6.24123616
_cell_angle_alpha 63.83800639
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BH3
_chemical_formula_sum 'B4 H12'
_cell_volume 159.83763733
_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
B B0 1 0.54244900 0.13955700 0.35762100 1
B B1 1 0.04244900 0.86044300 0.14237900 1
B B2 1 0.45755100 0.86044300 0.64237900 1
B B3 1 0.95755100 0.13955700 0.85762100 1
H H4 1 0.64140800 0.38590600 0.33222600 1
H H5 1 0.14140800 0.61409400 0.16777400 1
H H6 1 0.35859200 0.61409400 0.66777400 1
H H7 1 0.85859200 0.38590600 0.83222600 1
H H8 1 0.50130000 0.08190700 0.19228800 1
H H9 1 0.00130000 0.91809300 0.30771200 1
H H10 1 0.49870000 0.91809300 0.80771200 1
H H11 1 0.99870000 0.08190700 0.69228800 1
H H12 1 0.62464600 0.85878800 0.52723600 1
H H13 1 0.12464600 0.14121200 0.97276400 1
H H14 1 0.37535400 0.14121200 0.47276400 1
H H15 1 0.87535400 0.85878800 0.02723600 1
|
# generated using pymatgen
data_BH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31050900
_cell_length_b 6.61943200
_cell_length_c 6.24123616
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.16199361
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BH3
_chemical_formula_sum 'B4 H12'
_cell_volume 159.83763737
_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
B B0 1 0.13955700 0.45755100 0.64237900 1.0
B B1 1 0.86044300 0.95755100 0.85762100 1.0
B B2 1 0.86044300 0.54244900 0.35762100 1.0
B B3 1 0.13955700 0.04244900 0.14237900 1.0
H H4 1 0.38590600 0.35859200 0.66777400 1.0
H H5 1 0.61409400 0.85859200 0.83222600 1.0
H H6 1 0.61409400 0.64140800 0.33222600 1.0
H H7 1 0.38590600 0.14140800 0.16777400 1.0
H H8 1 0.08190700 0.49870000 0.80771200 1.0
H H9 1 0.91809300 0.99870000 0.69228800 1.0
H H10 1 0.91809300 0.50130000 0.19228800 1.0
H H11 1 0.08190700 0.00130000 0.30771200 1.0
H H12 1 0.85878800 0.37535400 0.47276400 1.0
H H13 1 0.14121200 0.87535400 0.02723600 1.0
H H14 1 0.14121200 0.62464600 0.52723600 1.0
H H15 1 0.85878800 0.12464600 0.97276400 1.0
|
[
[
1.5856728285141093,
2.0033313317848336,
3.590704268968
],
[
-0.2097593279071686,
0.7975826690496165,
0.28098826896800005
],
[
1.1661541726997713,
3.5984966698840664,
3.028727731032001
],
[
2.9615863291210487,
4.804245332619283,
6.338443731032001
],
[
2.5776797634592827,
1.861072909682452,
4.245756640256
],
[
3.1087427371476575,
0.9398410911519981,
0.9360406402560004
],
[
0.17414723775459742,
3.740755091986448,
2.3736753597440003
],
[
-0.35691573593377746,
4.661986910516902,
5.683391359744001
],
[
0.8822041710724144,
1.0771643027849092,
3.3183212616
],
[
0.4937093295345255,
1.7237496980495406,
0.00860526160000017
],
[
1.8696228301414655,
4.52466369888399,
3.301110738400001
],
[
2.2581176716793547,
3.8780783036193593,
6.610826738400001
],
[
0.8421666639040016,
2.9534853882879046,
4.134801721072001
],
[
-1.0249351620831808,
5.449256614215446,
0.8250857210720005
],
[
1.9096603373098788,
2.6483426133809953,
2.4846302789280004
],
[
3.776762163297061,
0.1525713874534545,
5.794346278928001
]
] |
[
[
4.310509,
0,
2.6394255247729287e-16
],
[
-1.5586819987861198,
5.601828001668899,
3.5604363517787083e-16
],
[
0,
0,
6.619432
]
] |
[
5,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.164258
| 5.2841
| 0
| 14
| 14
|
[
"B",
"H"
] |
mp-4405
|
mp-4405
|
Rb3AuO
|
# generated using pymatgen
data_Rb3AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61751600
_cell_length_b 5.61751600
_cell_length_c 5.61751600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3AuO
_chemical_formula_sum 'Rb3 Au1 O1'
_cell_volume 177.26906507
_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 0.50000000 0.50000000 1
Rb Rb1 1 0.50000000 0.50000000 0.00000000 1
Rb Rb2 1 0.50000000 0.00000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Rb3AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61751600
_cell_length_b 5.61751600
_cell_length_c 5.61751600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3AuO
_chemical_formula_sum 'Rb3 Au1 O1'
_cell_volume 177.26906507
_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 0.50000000 0.50000000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.00000000 1.0
Rb Rb2 1 0.50000000 0.00000000 0.50000000 1.0
Au Au3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.7198682471397608e-16,
2.808758,
2.808758
],
[
2.808758,
2.808758,
3.4397364942795217e-16
],
[
2.808758,
0,
2.808758
],
[
0,
0,
0
],
[
2.808758,
2.808758,
2.8087580000000005
]
] |
[
[
5.617516,
0,
3.4397364942795217e-16
],
[
-3.4397364942795217e-16,
5.617516,
3.4397364942795217e-16
],
[
0,
0,
5.617516
]
] |
[
37,
37,
37,
79,
8
] |
[
1,
1,
1
] | -0.816015
| 0.3843
| 0
| 221
| 221
|
[
"Rb",
"Au",
"O"
] |
mp-1275750
|
mp-1275750
|
Mn4(CuO4)3
|
# generated using pymatgen
data_Mn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28967501
_cell_length_b 6.29008442
_cell_length_c 6.30594239
_cell_angle_alpha 70.45674648
_cell_angle_beta 109.51133533
_cell_angle_gamma 70.59392090
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4(CuO4)3
_chemical_formula_sum 'Mn4 Cu3 O12'
_cell_volume 191.93760849
_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 0.50000600 0.49999800 0.50000500 1
Mn Mn1 1 0.50000000 0.99999900 0.00000400 1
Mn Mn2 1 0.00000100 0.50000800 0.99999900 1
Mn Mn3 1 0.99999600 0.00000200 0.49999300 1
Cu Cu4 1 0.50000400 0.99999500 0.50000100 1
Cu Cu5 1 0.00000000 0.50000100 0.49999900 1
Cu Cu6 1 0.49999700 0.49999500 0.99999800 1
O O7 1 0.13583900 0.68605300 0.81810400 1
O O8 1 0.50388000 0.31671500 0.82115000 1
O O9 1 0.49612300 0.68328000 0.17885400 1
O O10 1 0.82046600 0.49616400 0.68260200 1
O O11 1 0.31679200 0.17941700 0.13790500 1
O O12 1 0.68320300 0.82058600 0.86209600 1
O O13 1 0.17814200 0.13578500 0.68227700 1
O O14 1 0.68613700 0.17812600 0.50415400 1
O O15 1 0.86415500 0.31395700 0.18188400 1
O O16 1 0.82185300 0.86422000 0.31771900 1
O O17 1 0.17953700 0.50383400 0.31740000 1
O O18 1 0.31386900 0.82187200 0.49584900 1
|
# generated using pymatgen
data_Mn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26770816
_cell_length_b 7.26770816
_cell_length_c 7.26770816
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4(CuO4)3
_chemical_formula_sum 'Mn8 Cu6 O24'
_cell_volume 383.87730561
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn1 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn2 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn3 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn4 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn6 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu12 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu13 1 0.50000000 0.50000000 0.00000000 1.0
O O14 1 0.81999800 0.00000000 0.68416100 1.0
O O15 1 0.81999800 0.00000000 0.31583900 1.0
O O16 1 0.68000200 0.50000000 0.18416100 1.0
O O17 1 0.50000000 0.81583900 0.68000200 1.0
O O18 1 0.31583900 0.18000200 0.00000000 1.0
O O19 1 0.18416100 0.31999800 0.50000000 1.0
O O20 1 0.00000000 0.31583900 0.81999800 1.0
O O21 1 0.68416100 0.18000200 0.00000000 1.0
O O22 1 0.68000200 0.50000000 0.81583900 1.0
O O23 1 0.50000000 0.18416100 0.68000200 1.0
O O24 1 0.00000000 0.68416100 0.81999800 1.0
O O25 1 0.81583900 0.31999800 0.50000000 1.0
O O26 1 0.31999800 0.50000000 0.18416100 1.0
O O27 1 0.31999800 0.50000000 0.81583900 1.0
O O28 1 0.18000200 0.00000000 0.68416100 1.0
O O29 1 0.00000000 0.31583900 0.18000200 1.0
O O30 1 0.81583900 0.68000200 0.50000000 1.0
O O31 1 0.68416100 0.81999800 0.00000000 1.0
O O32 1 0.50000000 0.81583900 0.31999800 1.0
O O33 1 0.18416100 0.68000200 0.50000000 1.0
O O34 1 0.18000200 0.00000000 0.31583900 1.0
O O35 1 0.00000000 0.68416100 0.18000200 1.0
O O36 1 0.50000000 0.18416100 0.31999800 1.0
O O37 1 0.31583900 0.81999800 0.00000000 1.0
|
[
[
4.454206970348547,
2.571886218486119,
-3.135212392029536
],
[
2.966183046416896,
0.000020574883999488627,
-1.0449053550811704
],
[
2.976104175289176,
5.14371585604124,
-1.0355382793784804
],
[
1.488059438449821,
2.5718244938341215,
1.054716269525802
],
[
4.4542069305807805,
2.5718656436021203,
0.0097983302726742
],
[
1.4880535657591882,
2.5718553561601207,
-2.090311214576819
],
[
0.00995378658066694,
5.1437107123202415,
0.009276983621674938
],
[
1.6289265747570985,
4.208098724789488,
0.034877699320849415
],
[
-0.5453533713093736,
4.223766498954763,
-1.5127264999530714
],
[
3.5214605624794006,
0.9199750756914759,
3.6221633863752905
],
[
3.0965578827931237,
3.511114241879705,
-2.104446554592724
],
[
4.463444581932438,
0.7093448444722116,
-0.008326051190332123
],
[
-1.4872988603633919,
4.4343812990110285,
2.1177902114069767
],
[
0.973734187294274,
3.5094425325547816,
2.665614631733527
],
[
3.362362061882992,
2.593227516914132,
1.5280014554569006
],
[
1.3471863896841443,
0.9355605503207549,
2.0746009787745447
],
[
2.0023966537093543,
1.634257892323459,
-0.5561484386161916
],
[
-0.12045664384926447,
1.6326170453245354,
4.213898092360943
],
[
-0.3862756438529014,
2.5505089140111075,
0.5814584612099651
]
] |
[
[
5.932342283929121,
0,
-2.0898150056225364
],
[
-2.9562292001845782,
5.143720999762239,
-2.0908157847926807
],
[
0,
0,
6.29008442
]
] |
[
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.412599
| 0
| 0.04687
| 204
| 204
|
[
"Cu",
"Mn",
"O"
] |
mp-1208257
|
mp-1208257
|
Ti4CrBi2
|
# generated using pymatgen
data_Ti4CrBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89047335
_cell_length_b 7.89047335
_cell_length_c 7.89047335
_cell_angle_alpha 95.95934978
_cell_angle_beta 95.95934978
_cell_angle_gamma 142.40607325
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4CrBi2
_chemical_formula_sum 'Ti8 Cr2 Bi4'
_cell_volume 283.71317069
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08005200 0.19235000 0.27240200 1
Ti Ti1 1 0.91994800 0.80765000 0.72759800 1
Ti Ti2 1 0.80765000 0.08005200 0.88770100 1
Ti Ti3 1 0.41994800 0.69235000 0.11229900 1
Ti Ti4 1 0.19235000 0.91994800 0.11229900 1
Ti Ti5 1 0.58005200 0.30765000 0.88770100 1
Ti Ti6 1 0.69235000 0.58005200 0.27240200 1
Ti Ti7 1 0.30765000 0.41994800 0.72759800 1
Cr Cr8 1 0.25000000 0.25000000 0.00000000 1
Cr Cr9 1 0.75000000 0.75000000 0.00000000 1
Bi Bi10 1 0.13908200 0.63908200 0.77816300 1
Bi Bi11 1 0.86091800 0.36091800 0.22183700 1
Bi Bi12 1 0.36091800 0.13908200 0.50000000 1
Bi Bi13 1 0.63908200 0.86091800 0.50000000 1
|
# generated using pymatgen
data_Ti4CrBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.56367399
_cell_length_b 10.56367399
_cell_length_c 5.08486600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4CrBi2
_chemical_formula_sum 'Ti16 Cr4 Bi8'
_cell_volume 567.42634054
_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
Ti Ti0 1 0.19235000 0.08005200 0.00000000 1.0
Ti Ti1 1 0.80765000 0.91994800 0.00000000 1.0
Ti Ti2 1 0.58005200 0.30765000 0.50000000 1.0
Ti Ti3 1 0.19235000 0.91994800 0.50000000 1.0
Ti Ti4 1 0.41994800 0.69235000 0.50000000 1.0
Ti Ti5 1 0.80765000 0.08005200 0.50000000 1.0
Ti Ti6 1 0.58005200 0.69235000 0.00000000 1.0
Ti Ti7 1 0.41994800 0.30765000 0.00000000 1.0
Ti Ti8 1 0.69235000 0.58005200 0.50000000 1.0
Ti Ti9 1 0.30765000 0.41994800 0.50000000 1.0
Ti Ti10 1 0.08005200 0.80765000 0.00000000 1.0
Ti Ti11 1 0.69235000 0.41994800 0.00000000 1.0
Ti Ti12 1 0.91994800 0.19235000 0.00000000 1.0
Ti Ti13 1 0.30765000 0.58005200 0.00000000 1.0
Ti Ti14 1 0.08005200 0.19235000 0.50000000 1.0
Ti Ti15 1 0.91994800 0.80765000 0.50000000 1.0
Cr Cr16 1 0.00000000 0.00000000 0.75000000 1.0
Cr Cr17 1 0.00000000 0.00000000 0.25000000 1.0
Cr Cr18 1 0.50000000 0.50000000 0.25000000 1.0
Cr Cr19 1 0.50000000 0.50000000 0.75000000 1.0
Bi Bi20 1 0.63908150 0.13908150 0.00000000 1.0
Bi Bi21 1 0.36091850 0.86091850 0.00000000 1.0
Bi Bi22 1 0.63908150 0.86091850 0.50000000 1.0
Bi Bi23 1 0.36091850 0.13908150 0.50000000 1.0
Bi Bi24 1 0.13908150 0.63908150 0.50000000 1.0
Bi Bi25 1 0.86091850 0.36091850 0.50000000 1.0
Bi Bi26 1 0.13908150 0.36091850 0.00000000 1.0
Bi Bi27 1 0.86091850 0.63908150 0.00000000 1.0
|
[
[
5.08395431571519,
2.0347463777222994,
8.734807531031258
],
[
2.136552897667942,
5.434899137810992,
1.6132999555421361
],
[
3.0624650128004287,
6.630811793784419,
6.783459644443963
],
[
3.062460199925738,
0.8388337217488727,
6.783458006292407
],
[
4.158042200582704,
0.8388337217488727,
3.5646478421294314
],
[
4.158047013457394,
6.630811793784419,
3.5646494802809876
],
[
2.1365528981356916,
2.0347463777222994,
1.6132999557013443
],
[
5.083954315247441,
5.434899137810992,
8.73480753087205
],
[
3.6102536061777775,
7.469645515533293,
1.2288170681118196
],
[
6.01708934431468,
7.469645515533293,
2.0480284470862036
],
[
6.0170917513783735,
5.812601763303934,
5.993265941375171
],
[
1.203415462004759,
1.6570437522293588,
4.354841545198223
],
[
4.27974866295468,
3.734822757766646,
3.207083228378328
],
[
2.9407585504284524,
3.7348227577666457,
7.141024258195069
]
] |
[
[
4.813671476273806,
0,
1.6384227579487676
],
[
2.4068357371093256,
7.469645515533293,
0.8192113786246276
],
[
0,
0,
7.89047335
]
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
24,
24,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.214698
| 0
| 0
| 140
| 140
|
[
"Bi",
"Cr",
"Ti"
] |
mp-10214
|
mp-10214
|
Y2GeRh3
|
# generated using pymatgen
data_Y2GeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13908734
_cell_length_b 5.13908734
_cell_length_c 5.13908744
_cell_angle_alpha 66.28515823
_cell_angle_beta 66.28515823
_cell_angle_gamma 66.28515223
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GeRh3
_chemical_formula_sum 'Y2 Ge1 Rh3'
_cell_volume 108.99024253
_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 0.62926900 0.62926900 0.62926900 1
Y Y1 1 0.37073100 0.37073100 0.37073100 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.00000000 0.00000000 0.50000000 1
Rh Rh4 1 0.50000000 0.00000000 0.00000000 1
Rh Rh5 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Y2GeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61932825
_cell_length_b 5.61932825
_cell_length_c 11.95664746
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GeRh3
_chemical_formula_sum 'Y6 Ge3 Rh9'
_cell_volume 326.97071699
_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
Y Y0 1 0.33333333 0.66666667 0.29593567 1.0
Y Y1 1 0.33333333 0.66666667 0.03739767 1.0
Y Y2 1 0.00000000 0.00000000 0.62926900 1.0
Y Y3 1 0.00000000 0.00000000 0.37073100 1.0
Y Y4 1 0.66666667 0.33333333 0.96260233 1.0
Y Y5 1 0.66666667 0.33333333 0.70406433 1.0
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.33333333 1.0
Ge Ge8 1 0.33333333 0.66666667 0.66666667 1.0
Rh Rh9 1 0.16666667 0.33333333 0.83333333 1.0
Rh Rh10 1 0.33333333 0.16666667 0.16666667 1.0
Rh Rh11 1 0.83333333 0.16666667 0.16666667 1.0
Rh Rh12 1 0.83333333 0.66666667 0.16666667 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh16 1 0.66666667 0.83333333 0.83333333 1.0
Rh Rh17 1 0.16666667 0.83333333 0.83333333 1.0
|
[
[
2.244663707865782,
1.6710461449414271,
3.437719849664497
],
[
3.8100328453379753,
2.836389556258168,
5.835094804800594
],
[
0,
0,
0
],
[
0,
0,
2.56954372
],
[
0.6747808749507619,
2.2537178505997972,
6.172519243616272
],
[
2.3525674016511164,
2.5824593937118714e-17,
6.172519243616272
]
] |
[
[
4.705134803302233,
0,
2.0668636072325453
],
[
1.3495617499015238,
4.5074357011995945,
2.0668636072325453
],
[
0,
0,
5.13908744
]
] |
[
39,
39,
32,
45,
45,
45
] |
[
1,
1,
1
] | -0.876772
| 0
| 0
| 166
| 166
|
[
"Y",
"Ge",
"Rh"
] |
mp-865041
|
mp-865041
|
HfScRh2
|
# generated using pymatgen
data_HfScRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60466097
_cell_length_b 4.60466097
_cell_length_c 4.60466097
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfScRh2
_chemical_formula_sum 'Hf1 Sc1 Rh2'
_cell_volume 69.03637552
_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
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_HfScRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51197399
_cell_length_b 6.51197399
_cell_length_c 6.51197399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfScRh2
_chemical_formula_sum 'Hf4 Sc4 Rh8'
_cell_volume 276.14550129
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc4 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.658502250556465,
1.8798449691681725,
4.604660970000001
],
[
1.329251125278233,
0.9399224845840858,
2.3023304850000015
],
[
3.987753375834696,
2.8197674537522595,
6.906991455000001
]
] |
[
[
3.987753375834695,
0,
2.3023304850000006
],
[
1.3292511252782317,
3.7596899383363467,
2.3023304850000006
],
[
0,
0,
4.60466097
]
] |
[
72,
21,
45,
45
] |
[
1,
1,
1
] | -0.956984
| 0
| 0
| 225
| 225
|
[
"Hf",
"Sc",
"Rh"
] |
mp-862666
|
mp-862666
|
DyGaRh2
|
# generated using pymatgen
data_DyGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57410972
_cell_length_b 4.57410972
_cell_length_c 4.57410972
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGaRh2
_chemical_formula_sum 'Dy1 Ga1 Rh2'
_cell_volume 67.67133364
_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 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_DyGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46876800
_cell_length_b 6.46876800
_cell_length_c 6.46876800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGaRh2
_chemical_formula_sum 'Dy4 Ga4 Rh8'
_cell_volume 270.68533480
_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 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.640863478144883,
1.8673724735841393,
4.574109720000001
],
[
0,
0,
0
],
[
3.961295217217325,
2.801058710376209,
6.8611645800000005
],
[
1.3204317390724418,
0.9336862367920704,
2.2870548599999996
]
] |
[
[
3.9612952172173252,
0,
2.2870548600000005
],
[
1.320431739072441,
3.7347449471682785,
2.2870548600000005
],
[
0,
0,
4.57410972
]
] |
[
66,
31,
45,
45
] |
[
1,
1,
1
] | -0.817678
| 0
| 0
| 225
| 225
|
[
"Dy",
"Ga",
"Rh"
] |
mp-865164
|
mp-865164
|
HfCdCu2
|
# generated using pymatgen
data_HfCdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49716519
_cell_length_b 4.49716519
_cell_length_c 4.49716519
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCdCu2
_chemical_formula_sum 'Hf1 Cd1 Cu2'
_cell_volume 64.31340783
_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
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_HfCdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35995200
_cell_length_b 6.35995200
_cell_length_c 6.35995200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCdCu2
_chemical_formula_sum 'Hf4 Cd4 Cu8'
_cell_volume 257.25363178
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf3 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
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.596439533036715,
1.835960000751094,
4.49716519
],
[
1.2982197665183572,
0.9179800003755474,
2.248582595
],
[
3.8946592995550717,
2.753940001126641,
6.745747784999999
]
] |
[
[
3.8946592995550717,
0,
2.2485825949999994
],
[
1.2982197665183566,
3.671920001502188,
2.2485825949999994
],
[
0,
0,
4.49716519
]
] |
[
72,
48,
29,
29
] |
[
1,
1,
1
] | -0.098748
| 0
| 0.030024
| 225
| 225
|
[
"Cd",
"Cu",
"Hf"
] |
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